Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69037.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= 69039. 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 21-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99806 7.95987 6.67955 F -2.06487 10.77546 2.82305 F 2.41995 9.55492 0.01826 O 1.04485 8.4003 4.45424 N 1.09256 11.11511 5.12331 N 2.05646 10.80895 6.01557 N 2.8004 12.35383 4.53535 N -0.52265 7.36412 6.46737 N 3.8195 4.31703 11.93881 C 3.05424 11.58002 5.62192 C 1.5573 12.0265 4.24536 C -0.15385 10.39763 5.12503 C -0.0953 9.16569 4.17813 C -1.38881 8.30464 4.35236 C -1.36095 7.08132 3.42914 C -1.51252 7.85944 5.78098 C -2.20151 7.28906 8.04414 C -0.88391 7.04202 7.75505 C 3.02489 4.78467 11.23061 C 0.11851 6.47269 8.66216 C -0.08309 6.45025 10.0494 C 0.86472 5.89577 10.89466 C 2.04432 5.35727 10.36128 C 2.26104 5.38546 8.97721 C 1.30464 5.93897 8.13959 C 0.03241 9.65512 2.74464 C 1.17528 9.36038 2.00206 C 1.31089 9.85273 0.71146 C 0.33801 10.64486 0.11671 C -0.8073 10.9466 0.84759 C -0.9397 10.4511 2.13543 H 4.0006 11.58878 6.14456 H 0.96061 12.41302 3.43109 H 0.90968 8.00757 5.3362 H -2.25272 8.92888 4.10626 H -2.73889 7.09052 8.96061 H -0.97978 6.89025 10.47556 H 0.70754 5.88343 11.96845 H 3.17744 4.97102 8.5693 H 1.46446 5.95828 7.06682 H 1.95782 8.75777 2.44633 H 0.48126 11.01423 -0.89302 H -1.60014 11.56098 0.43374 H -0.9631 11.06906 4.83244 H -0.32122 10.07022 6.1529 H -0.46833 6.48559 3.63127 H -2.24512 6.45731 3.58503 H -1.33691 7.39433 2.38203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7391 estimate D2E/DX2 ! ! R2 R(1,17) 1.7166 estimate D2E/DX2 ! ! R3 R(2,31) 1.358 estimate D2E/DX2 ! ! R4 R(3,28) 1.3414 estimate D2E/DX2 ! ! R5 R(4,13) 1.4007 estimate D2E/DX2 ! ! R6 R(4,34) 0.9749 estimate D2E/DX2 ! ! R7 R(5,6) 1.3487 estimate D2E/DX2 ! ! R8 R(5,11) 1.3481 estimate D2E/DX2 ! ! R9 R(5,12) 1.4382 estimate D2E/DX2 ! ! R10 R(6,10) 1.321 estimate D2E/DX2 ! ! R11 R(7,10) 1.3579 estimate D2E/DX2 ! ! R12 R(7,11) 1.3178 estimate D2E/DX2 ! ! R13 R(8,16) 1.3024 estimate D2E/DX2 ! ! R14 R(8,18) 1.3756 estimate D2E/DX2 ! ! R15 R(9,19) 1.1626 estimate D2E/DX2 ! ! R16 R(10,32) 1.0811 estimate D2E/DX2 ! ! R17 R(11,33) 1.081 estimate D2E/DX2 ! ! R18 R(12,13) 1.5549 estimate D2E/DX2 ! ! R19 R(12,44) 1.0915 estimate D2E/DX2 ! ! R20 R(12,45) 1.0917 estimate D2E/DX2 ! ! R21 R(13,14) 1.5636 estimate D2E/DX2 ! ! R22 R(13,26) 1.5201 estimate D2E/DX2 ! ! R23 R(14,15) 1.5328 estimate D2E/DX2 ! ! R24 R(14,16) 1.5015 estimate D2E/DX2 ! ! R25 R(14,35) 1.0939 estimate D2E/DX2 ! ! R26 R(15,46) 1.092 estimate D2E/DX2 ! ! R27 R(15,47) 1.0934 estimate D2E/DX2 ! ! R28 R(15,48) 1.0932 estimate D2E/DX2 ! ! R29 R(17,18) 1.3714 estimate D2E/DX2 ! ! R30 R(17,36) 1.0808 estimate D2E/DX2 ! ! R31 R(18,20) 1.4669 estimate D2E/DX2 ! ! R32 R(19,23) 1.4301 estimate D2E/DX2 ! ! R33 R(20,21) 1.402 estimate D2E/DX2 ! ! R34 R(20,25) 1.4017 estimate D2E/DX2 ! ! R35 R(21,22) 1.3857 estimate D2E/DX2 ! ! R36 R(21,37) 1.0859 estimate D2E/DX2 ! ! R37 R(22,23) 1.4021 estimate D2E/DX2 ! ! R38 R(22,38) 1.0853 estimate D2E/DX2 ! ! R39 R(23,24) 1.4012 estimate D2E/DX2 ! ! R40 R(24,25) 1.3866 estimate D2E/DX2 ! ! R41 R(24,39) 1.0853 estimate D2E/DX2 ! ! R42 R(25,40) 1.0848 estimate D2E/DX2 ! ! R43 R(26,27) 1.3944 estimate D2E/DX2 ! ! R44 R(26,31) 1.3963 estimate D2E/DX2 ! ! R45 R(27,28) 1.388 estimate D2E/DX2 ! ! R46 R(27,41) 1.083 estimate D2E/DX2 ! ! R47 R(28,29) 1.3884 estimate D2E/DX2 ! ! R48 R(29,30) 1.3918 estimate D2E/DX2 ! ! R49 R(29,42) 1.0847 estimate D2E/DX2 ! ! R50 R(30,31) 1.3862 estimate D2E/DX2 ! ! R51 R(30,43) 1.085 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5301 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.5943 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.7513 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3546 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.5554 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.1324 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1741 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.5052 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4597 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4561 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0826 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.476 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.8208 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.703 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.217 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.5942 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.4772 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.6126 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.9706 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.8586 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0925 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.5178 estimate D2E/DX2 ! ! A23 A(4,13,26) 107.0635 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.712 estimate D2E/DX2 ! ! A25 A(12,13,26) 108.8045 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.6024 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.9364 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.722 estimate D2E/DX2 ! ! A29 A(13,14,35) 108.3012 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7504 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.5291 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.5537 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.8006 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.7876 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4137 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.8614 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.3931 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.5276 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.508 estimate D2E/DX2 ! ! A40 A(1,16,14) 123.0168 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.4751 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4056 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.0082 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5622 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0452 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.3576 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.5925 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3203 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.702 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.9777 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.7706 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0368 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1786 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8062 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.5965 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.5941 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.9594 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.1626 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.8777 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.8703 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6133 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.5162 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.6929 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1157 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1903 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1978 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4447 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.3062 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0179 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.4309 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5457 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.8527 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9903 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.1569 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3834 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0344 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5821 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2742 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5854 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1404 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4776 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.658 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.8612 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8933 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1792 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.045 estimate D2E/DX2 ! ! D2 D(17,1,16,14) -179.9495 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4811 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -177.8823 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 68.1413 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.2161 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.7391 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.7066 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 174.6412 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.8686 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.301 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -174.077 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 6.0926 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.9422 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.4385 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.8522 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 81.647 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.9722 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -158.5586 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.3471 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.2085 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1487 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6963 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.5998 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.578 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.4093 estimate D2E/DX2 ! ! D27 D(18,8,16,14) 179.4947 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.8023 estimate D2E/DX2 ! ! D29 D(16,8,18,20) -179.9352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 50.4949 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 172.332 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -66.5459 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.525 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -65.6379 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.4842 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.2022 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 54.6349 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 175.7569 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -58.4723 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.9613 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.7057 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.9453 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.6211 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.7119 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 59.913 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -178.6534 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.3204 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.8127 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8638 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.1433 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.1803 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -123.2819 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.3946 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.1864 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.4643 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.2744 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -64.2305 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 56.0474 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 176.3087 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.6871 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.035 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2263 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 134.024 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.8711 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -103.8329 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.2721 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.8475 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.0475 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.8184 estimate D2E/DX2 ! ! D70 D(1,17,18,20) 179.9822 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.3876 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.8118 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.223 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.7459 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.6158 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.4152 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.2569 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.112 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7739 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.8572 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.4508 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.1791 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5796 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7905 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4005 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7571 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.2422 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.1144 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9771 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1749 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.614 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.1882 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8319 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0477 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3663 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7541 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0156 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6415 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.863 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.237 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.5008 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.652 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0427 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1101 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -2.0041 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.3353 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.4008 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0614 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9903 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1281 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8471 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0151 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9682 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0848 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1062 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7773 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0017 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.997 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8799 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1154 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.4333 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0826 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.5621 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.9129 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959866 6.679551 2 9 0 -2.064869 10.775463 2.823051 3 9 0 2.419952 9.554919 0.018262 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056458 10.808947 6.015566 7 7 0 2.800396 12.353830 4.535350 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819498 4.317034 11.938809 10 6 0 3.054239 11.580016 5.621922 11 6 0 1.557302 12.026497 4.245358 12 6 0 -0.153847 10.397631 5.125033 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755054 19 6 0 3.024892 4.784672 11.230610 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083094 6.450248 10.049401 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044317 5.357270 10.361275 24 6 0 2.261037 5.385458 8.977206 25 6 0 1.304643 5.938972 8.139586 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310887 9.852731 0.711457 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144559 33 1 0 0.960607 12.413024 3.431088 34 1 0 0.909677 8.007573 5.336198 35 1 0 -2.252717 8.928879 4.106257 36 1 0 -2.738885 7.090518 8.960614 37 1 0 -0.979775 6.890245 10.475558 38 1 0 0.707537 5.883425 11.968450 39 1 0 3.177440 4.971018 8.569304 40 1 0 1.464464 5.958275 7.066825 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963098 11.069057 4.832435 45 1 0 -0.321219 10.070219 6.152901 46 1 0 -0.468328 6.485589 3.631272 47 1 0 -2.245123 6.457314 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428645 0.000000 4 O 4.635853 4.239402 4.785593 0.000000 5 N 5.395428 3.921211 5.500694 2.796450 0.000000 6 N 5.840056 5.213311 6.137782 3.043463 1.348690 7 N 7.584627 5.393887 5.327544 4.326533 2.190162 8 N 2.554908 5.224628 7.419536 2.753807 4.299460 9 N 9.349281 12.626723 13.095557 8.966078 10.005057 10 C 7.131223 5.889503 5.992023 3.938490 2.076760 11 C 6.573741 4.087562 4.972042 3.668177 1.348108 12 C 4.055706 3.015607 5.780460 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850330 2.983422 5.903747 2.437671 3.827574 15 C 3.743946 3.809144 5.661096 2.928892 5.016114 16 C 1.739059 4.190181 7.179688 2.931374 4.221186 17 C 1.716555 6.279602 9.534499 4.965996 5.832738 18 C 2.543372 6.297451 8.779985 4.057150 5.236663 19 C 8.189621 11.510095 12.199916 7.931745 9.005974 20 C 3.981885 7.574711 9.461176 4.720220 5.918145 21 C 4.704449 8.651881 10.794812 6.031654 6.885460 22 C 6.078540 9.876473 11.580331 6.912608 7.784726 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254147 9.882932 5.570067 7.003345 25 C 4.972819 7.937934 8.959626 4.439306 5.994612 26 C 5.247967 2.379054 3.625400 2.349964 2.985553 27 C 6.423165 3.629745 2.350005 2.636647 3.581633 28 C 7.600531 4.087296 1.341356 4.023521 4.594092 29 C 7.836419 3.621490 2.352052 4.934758 5.084931 30 C 6.908816 2.348021 3.611056 4.787692 4.681838 31 C 5.576035 1.357955 4.070969 3.677108 3.674019 32 H 7.901674 6.963034 6.645793 4.664765 3.118336 33 H 6.786320 3.493540 4.684638 4.141964 2.136722 34 H 4.132463 4.777557 5.740701 0.974867 3.120189 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454829 7.190466 10.613790 6.028238 6.752947 37 H 4.430261 8.650619 11.314313 6.529603 7.126760 38 H 6.783471 10.735762 12.618210 7.931700 8.624084 39 H 7.116258 9.705298 9.731714 5.765561 7.346533 40 H 4.906163 7.326057 7.970636 3.600721 5.523456 41 H 6.566394 4.516082 2.597019 2.234500 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343863 2.557697 4.511990 5.757627 5.426001 44 H 4.149694 2.310351 6.075681 3.361125 2.076646 45 H 3.449117 3.824341 6.738943 2.745950 2.037314 46 H 4.226703 4.648138 5.551287 2.575484 5.108330 47 H 3.521456 4.388566 6.639269 3.918504 5.933088 48 H 4.641974 3.486613 4.936554 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298612 0.000000 9 N 8.963150 10.974510 7.620739 0.000000 10 C 1.321011 1.357889 5.593092 9.656065 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418197 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321680 2.944297 9.953052 4.222928 14 C 4.572492 5.829139 2.471453 10.029043 5.663970 15 C 5.680093 6.807338 3.164418 10.338890 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304428 7.762342 7.204325 18 C 5.085404 7.221907 1.375641 6.859406 6.375946 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454151 5.392643 6.629210 21 C 6.312509 8.577386 3.722811 4.832255 7.467258 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971809 9.135913 5.077330 2.592677 7.886950 24 C 6.182831 8.281256 4.238315 3.513036 7.089404 25 C 5.365943 7.508542 2.857686 4.836246 6.420366 26 C 4.015846 4.260444 4.406302 11.285829 4.595148 27 C 4.356952 4.244915 5.177545 11.452778 4.643346 28 C 5.440937 4.805860 6.533420 12.766773 5.489577 29 C 6.146262 5.339320 7.199647 13.853674 6.209655 30 C 5.909995 5.347462 6.670613 13.724924 6.173083 31 C 4.915333 4.834079 5.335646 12.505323 5.420484 32 H 2.098684 2.148336 6.197722 9.299700 1.081124 33 H 3.233184 2.146561 6.075398 12.087168 3.142762 34 H 3.102313 4.806883 1.935238 8.104419 4.176498 35 H 5.074358 6.119507 3.319103 10.931138 6.122871 36 H 6.745023 8.830008 3.347060 7.718435 8.053741 37 H 6.668318 8.912156 4.061907 5.638753 7.862888 38 H 7.843289 10.074581 5.828182 3.484072 8.845144 39 H 6.469899 8.421452 4.882188 3.491919 7.237478 40 H 4.998462 7.006868 2.506868 5.654740 6.018231 41 H 4.117828 4.243297 4.925829 10.643930 4.387664 42 H 7.088862 6.053108 8.276865 14.854366 7.027433 43 H 6.715138 6.067667 7.428275 14.636046 6.969999 44 H 3.253487 3.987830 4.073517 10.907043 4.125938 45 H 2.493577 4.192354 2.731742 9.149940 3.735658 46 H 5.545343 6.777770 2.969551 9.597044 6.505717 47 H 6.583907 7.818522 3.478092 10.542586 7.646846 48 H 6.031348 6.808138 4.165808 11.286735 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550969 1.532846 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481850 17 C 7.141616 4.730464 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168166 8.881878 8.869407 8.898386 9.239752 20 C 7.240381 5.290620 5.234933 4.919601 5.472083 21 C 8.214157 6.311596 6.468816 6.131881 6.771924 22 C 9.070758 7.388694 7.531649 7.326850 7.879910 23 C 9.062020 7.593115 7.570554 7.521996 7.913443 24 C 8.184682 6.767036 6.547793 6.575121 6.839275 25 C 7.230962 5.576232 5.297610 5.214802 5.531598 26 C 3.193877 2.500455 1.520115 2.535435 3.005741 27 C 3.505211 3.549001 2.527359 3.634970 3.696365 28 C 4.156253 4.682095 3.803579 4.789686 4.712245 29 C 4.521212 5.038490 4.344062 5.138023 5.153401 30 C 4.278125 4.361752 3.843316 4.427357 4.680956 31 C 3.628870 3.091630 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080964 2.858892 3.495455 4.821547 5.815214 34 H 4.214392 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171563 1.093883 2.160377 36 H 8.065653 5.686044 5.845256 4.953063 5.700523 37 H 8.463642 6.450739 6.754075 6.297730 7.059302 38 H 9.904826 8.243324 8.491577 8.262071 8.867542 39 H 8.432149 7.239379 6.898442 7.053105 7.174367 40 H 6.692728 5.108558 4.589654 4.584203 4.740979 41 H 3.752529 3.784670 2.716769 3.877910 3.845859 42 H 5.346539 6.082805 5.428269 6.192983 6.127207 43 H 4.971380 5.045135 4.692805 5.099408 5.394165 44 H 2.759306 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091661 2.183789 2.738426 4.175335 46 H 5.931437 4.199321 2.760640 2.162450 1.092022 47 H 6.775712 4.719232 3.508389 2.175932 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466913 4.230059 0.000000 21 C 4.716833 3.035189 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772098 2.452293 2.423571 23 C 6.315938 5.208453 4.266769 1.430084 2.799980 24 C 5.529576 4.940510 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719553 27 C 4.874146 7.224936 6.535438 10.465383 7.335698 28 C 6.135545 8.525111 7.894903 11.801509 8.721250 29 C 6.577768 8.975227 8.533341 12.848347 9.512101 30 C 5.862270 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573064 11.425796 7.716599 32 H 6.665937 7.782169 6.864780 8.550778 6.898074 33 H 5.689770 7.585129 7.137689 11.103404 7.959956 34 H 2.467149 4.186725 3.162297 7.043104 3.747516 35 H 2.120444 4.265972 4.329846 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823094 2.750181 2.726420 4.587036 2.160781 38 H 6.864262 5.083168 4.650567 2.668670 3.409651 39 H 6.173612 5.880665 4.631054 2.672180 3.408917 40 H 3.759026 4.020633 2.676387 4.598846 2.149727 41 H 4.895934 7.126892 6.261136 9.699887 6.873232 42 H 7.646578 10.047235 9.614123 13.865783 10.585782 43 H 6.504000 8.748088 8.633399 13.560298 9.826058 44 H 3.391643 5.112441 4.976443 9.814999 6.079746 45 H 2.538715 3.853193 3.471815 8.057084 4.408174 46 H 2.756637 4.808624 4.181855 8.534966 5.065018 47 H 2.706450 4.536229 4.425371 9.435345 5.600383 48 H 3.435117 5.728706 5.403585 10.204560 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412757 1.386605 0.000000 26 C 7.977725 9.013780 8.973986 7.876654 6.673364 27 C 8.649394 9.548726 9.308949 8.101326 7.027940 28 C 10.035800 10.934082 10.670805 9.443618 8.396109 29 C 10.790298 11.789636 11.654239 10.481785 9.351277 30 C 10.267179 11.368820 11.396601 10.316571 9.094495 31 C 8.909075 10.036490 10.125023 9.094803 7.838772 32 H 7.637334 8.050313 7.774282 7.037839 6.570286 33 H 8.969174 9.909019 9.949150 9.046393 8.012594 34 H 5.062128 5.946276 5.793351 4.686000 3.506293 35 H 6.794986 8.062291 8.387261 7.527015 6.153218 36 H 2.940855 4.260742 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392375 3.874572 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875541 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875034 3.398652 2.147604 1.084773 41 H 8.203459 8.986668 8.614947 7.356415 6.386351 42 H 11.869501 12.856712 12.692658 11.500961 10.393471 43 H 10.994632 12.149112 12.260670 11.226601 9.971198 44 H 7.023143 8.176451 8.499243 7.738053 6.511349 45 H 5.323871 6.427809 6.746707 6.049110 4.863902 46 H 6.429777 7.408215 7.271824 6.102355 4.875152 47 H 6.816345 7.963489 8.094871 7.108443 5.797718 48 H 7.826363 8.919512 8.902286 7.776707 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396328 2.383402 2.729630 2.396939 1.386205 32 H 5.571803 5.487121 6.306111 7.116219 7.182354 33 H 2.989777 3.377402 3.751558 3.807776 3.456929 34 H 3.193773 3.607919 4.995379 5.875814 5.633248 35 H 2.757399 4.045365 5.007738 5.056973 4.096257 36 H 7.272937 8.300264 9.595784 10.015755 9.188118 37 H 8.272615 9.085479 10.457587 11.096824 10.448995 38 H 9.988001 10.565834 11.951540 12.777780 12.312757 39 H 8.109176 8.148852 9.437208 10.568882 10.545643 40 H 5.865044 6.108171 7.455272 8.457963 8.289944 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909120 3.405645 2.147492 1.084667 2.166722 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710928 3.937416 4.861370 4.910288 3.989768 45 H 3.451608 4.469098 5.685102 6.099217 5.399133 46 H 3.329085 3.690552 4.798809 5.504716 5.269193 47 H 4.014898 4.757384 5.694863 6.019748 5.451106 48 H 2.667906 3.212603 3.980626 4.301511 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463284 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431250 4.799199 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578182 8.520033 5.223924 5.213512 37 H 9.068579 8.101724 9.159188 5.588512 6.807673 38 H 10.966560 8.792784 10.751105 6.967039 8.935993 39 H 9.400903 7.095897 9.311233 4.981605 8.066601 40 H 7.091136 6.243810 7.425378 2.739066 5.604185 41 H 3.370406 5.085713 3.914720 3.164294 4.529155 42 H 3.392303 7.889449 4.569934 6.930131 6.067627 43 H 2.136291 7.998912 4.033303 6.554386 4.565214 44 H 2.766997 5.160436 2.733251 3.624051 2.602079 45 H 4.082609 4.580855 3.813146 2.537049 3.036790 46 H 4.264394 7.233983 6.100526 2.668727 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092321 7.761385 5.618398 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296690 4.959806 4.299663 0.000000 40 H 4.747268 4.296782 4.960289 2.483225 0.000000 41 H 8.202115 8.751324 10.024765 7.301907 5.424905 42 H 11.084177 12.181399 13.848965 11.546664 9.480958 43 H 9.694809 11.092282 13.061758 11.508270 9.207601 44 H 6.002004 7.021936 8.978001 8.264038 6.083227 45 H 4.754680 5.406597 7.239350 6.639388 4.575151 46 H 5.824367 6.875287 8.441196 6.322160 3.977030 47 H 5.435227 7.019114 8.906702 7.513740 5.112045 48 H 6.733172 8.117072 9.917766 8.033318 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423493 5.905083 4.471727 0.000000 45 H 4.544801 7.154029 6.047050 1.775758 0.000000 46 H 3.528896 6.471442 6.104488 4.764008 4.385183 47 H 4.924781 6.946335 6.032742 4.946493 4.832026 48 H 3.566281 5.209164 4.607173 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705094718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161477618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00510 SCF Done: E(RAPFD) = -1794.25165554 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02573 -24.77758 -24.76108 -19.19548 -14.45920 Alpha occ. eigenvalues -- -14.40114 -14.38958 -14.37499 -14.35766 -10.31263 Alpha occ. eigenvalues -- -10.30713 -10.30704 -10.30258 -10.27778 -10.27282 Alpha occ. eigenvalues -- -10.26837 -10.26798 -10.26437 -10.25874 -10.25652 Alpha occ. eigenvalues -- -10.25211 -10.25035 -10.24861 -10.24754 -10.24621 Alpha occ. eigenvalues -- -10.24226 -10.24108 -10.23826 -10.23784 -10.23212 Alpha occ. eigenvalues -- -10.21394 -8.04226 -5.98873 -5.98504 -5.98233 Alpha occ. eigenvalues -- -1.26106 -1.24971 -1.10348 -1.06370 -1.01632 Alpha occ. eigenvalues -- -0.93066 -0.92518 -0.90406 -0.90261 -0.86446 Alpha occ. eigenvalues -- -0.85072 -0.84299 -0.82396 -0.80061 -0.79017 Alpha occ. eigenvalues -- -0.77881 -0.76043 -0.75554 -0.69458 -0.68294 Alpha occ. eigenvalues -- -0.66831 -0.65308 -0.64878 -0.63803 -0.62442 Alpha occ. eigenvalues -- -0.61472 -0.60761 -0.58228 -0.57945 -0.56299 Alpha occ. eigenvalues -- -0.55382 -0.55297 -0.54191 -0.53173 -0.51810 Alpha occ. eigenvalues -- -0.50722 -0.49847 -0.49598 -0.48807 -0.47957 Alpha occ. eigenvalues -- -0.47769 -0.47630 -0.46467 -0.45929 -0.45699 Alpha occ. eigenvalues -- -0.45305 -0.45065 -0.44510 -0.44156 -0.43930 Alpha occ. eigenvalues -- -0.42624 -0.42450 -0.41865 -0.41225 -0.39900 Alpha occ. eigenvalues -- -0.39781 -0.39435 -0.39208 -0.38414 -0.37988 Alpha occ. eigenvalues -- -0.37289 -0.37188 -0.36523 -0.36006 -0.35612 Alpha occ. eigenvalues -- -0.34408 -0.33690 -0.32097 -0.31344 -0.30244 Alpha occ. eigenvalues -- -0.29790 -0.29686 -0.28699 -0.28468 -0.27834 Alpha occ. eigenvalues -- -0.26573 -0.25625 -0.24831 Alpha virt. eigenvalues -- -0.07117 -0.04237 -0.02693 -0.02249 -0.00728 Alpha virt. eigenvalues -- 0.00168 0.01386 0.02794 0.03512 0.06124 Alpha virt. eigenvalues -- 0.07374 0.08240 0.09655 0.09971 0.10443 Alpha virt. eigenvalues -- 0.11416 0.12226 0.12931 0.13441 0.13827 Alpha virt. eigenvalues -- 0.14732 0.14747 0.15393 0.15780 0.16493 Alpha virt. eigenvalues -- 0.16761 0.16965 0.17439 0.17717 0.17856 Alpha virt. eigenvalues -- 0.18269 0.19120 0.19426 0.20199 0.21008 Alpha virt. eigenvalues -- 0.21992 0.22528 0.22841 0.23446 0.24357 Alpha virt. eigenvalues -- 0.25145 0.25611 0.26209 0.26690 0.27954 Alpha virt. eigenvalues -- 0.28313 0.29524 0.29971 0.31004 0.31942 Alpha virt. eigenvalues -- 0.32268 0.33111 0.33673 0.34629 0.36122 Alpha virt. eigenvalues -- 0.36496 0.38178 0.38645 0.39724 0.40454 Alpha virt. eigenvalues -- 0.42951 0.43752 0.43984 0.46738 0.47427 Alpha virt. eigenvalues -- 0.48652 0.49293 0.49936 0.50421 0.51188 Alpha virt. eigenvalues -- 0.51761 0.52692 0.53024 0.53325 0.53671 Alpha virt. eigenvalues -- 0.53871 0.54607 0.55090 0.55541 0.56025 Alpha virt. eigenvalues -- 0.56471 0.57006 0.57481 0.57774 0.58154 Alpha virt. eigenvalues -- 0.58336 0.58951 0.59166 0.59646 0.60004 Alpha virt. eigenvalues -- 0.60275 0.60689 0.61180 0.61847 0.62384 Alpha virt. eigenvalues -- 0.63542 0.63704 0.65116 0.65348 0.65735 Alpha virt. eigenvalues -- 0.66115 0.66816 0.67000 0.68197 0.68623 Alpha virt. eigenvalues -- 0.69823 0.70664 0.71021 0.71873 0.72944 Alpha virt. eigenvalues -- 0.73309 0.73713 0.74330 0.74978 0.76500 Alpha virt. eigenvalues -- 0.76798 0.77436 0.78135 0.78466 0.78779 Alpha virt. eigenvalues -- 0.79339 0.79536 0.80238 0.80852 0.81695 Alpha virt. eigenvalues -- 0.81764 0.82053 0.82410 0.83126 0.83647 Alpha virt. eigenvalues -- 0.83901 0.84768 0.84820 0.85103 0.85947 Alpha virt. eigenvalues -- 0.86818 0.87310 0.87868 0.88305 0.88442 Alpha virt. eigenvalues -- 0.88941 0.89386 0.90011 0.90872 0.91761 Alpha virt. eigenvalues -- 0.92322 0.92407 0.93508 0.94047 0.94424 Alpha virt. eigenvalues -- 0.95689 0.96059 0.96411 0.97791 0.98546 Alpha virt. eigenvalues -- 1.00034 1.00609 1.01389 1.01762 1.02014 Alpha virt. eigenvalues -- 1.04120 1.05546 1.06858 1.08437 1.09895 Alpha virt. eigenvalues -- 1.10727 1.10862 1.11348 1.12042 1.13313 Alpha virt. eigenvalues -- 1.13516 1.15359 1.16193 1.17504 1.17804 Alpha virt. eigenvalues -- 1.18678 1.19865 1.20548 1.20843 1.22001 Alpha virt. eigenvalues -- 1.22646 1.23601 1.24785 1.26485 1.26604 Alpha virt. eigenvalues -- 1.27969 1.28989 1.29914 1.30495 1.30904 Alpha virt. eigenvalues -- 1.32898 1.33020 1.34436 1.35119 1.35956 Alpha virt. eigenvalues -- 1.36299 1.36527 1.37348 1.37422 1.37487 Alpha virt. eigenvalues -- 1.38084 1.39039 1.40318 1.40891 1.42652 Alpha virt. eigenvalues -- 1.43270 1.43395 1.44251 1.45737 1.46827 Alpha virt. eigenvalues -- 1.46997 1.48416 1.49375 1.50471 1.50581 Alpha virt. eigenvalues -- 1.51166 1.52209 1.52441 1.54086 1.54754 Alpha virt. eigenvalues -- 1.55977 1.56622 1.59794 1.60325 1.62644 Alpha virt. eigenvalues -- 1.63395 1.65878 1.67198 1.68067 1.69301 Alpha virt. eigenvalues -- 1.70010 1.73427 1.74934 1.75136 1.75647 Alpha virt. eigenvalues -- 1.76431 1.77104 1.77806 1.78915 1.79808 Alpha virt. eigenvalues -- 1.79877 1.80285 1.81589 1.82059 1.82870 Alpha virt. eigenvalues -- 1.83232 1.84355 1.85041 1.85878 1.86681 Alpha virt. eigenvalues -- 1.86965 1.88294 1.88785 1.89812 1.90544 Alpha virt. eigenvalues -- 1.91371 1.91852 1.92720 1.93394 1.93491 Alpha virt. eigenvalues -- 1.94028 1.94140 1.95137 1.95814 1.96159 Alpha virt. eigenvalues -- 1.96417 1.96941 1.97524 1.98074 1.98832 Alpha virt. eigenvalues -- 2.00341 2.00983 2.02223 2.03214 2.04781 Alpha virt. eigenvalues -- 2.05012 2.06121 2.06402 2.07272 2.07838 Alpha virt. eigenvalues -- 2.09218 2.09858 2.10041 2.10898 2.11150 Alpha virt. eigenvalues -- 2.11766 2.13214 2.14454 2.15262 2.16354 Alpha virt. eigenvalues -- 2.16851 2.18206 2.20577 2.22321 2.22533 Alpha virt. eigenvalues -- 2.22841 2.23898 2.25191 2.26233 2.26646 Alpha virt. eigenvalues -- 2.27316 2.28083 2.28558 2.29366 2.30482 Alpha virt. eigenvalues -- 2.30762 2.31958 2.32453 2.32841 2.33175 Alpha virt. eigenvalues -- 2.35153 2.35404 2.36058 2.36681 2.37020 Alpha virt. eigenvalues -- 2.38863 2.39220 2.39936 2.40866 2.41136 Alpha virt. eigenvalues -- 2.41263 2.43196 2.44313 2.44669 2.45312 Alpha virt. eigenvalues -- 2.47355 2.48352 2.48974 2.49676 2.49992 Alpha virt. eigenvalues -- 2.50845 2.51645 2.52279 2.53090 2.53832 Alpha virt. eigenvalues -- 2.56001 2.56499 2.57240 2.57648 2.58333 Alpha virt. eigenvalues -- 2.58977 2.59762 2.62073 2.62865 2.63458 Alpha virt. eigenvalues -- 2.63863 2.64210 2.65246 2.65452 2.65686 Alpha virt. eigenvalues -- 2.66698 2.68802 2.69112 2.69959 2.70701 Alpha virt. eigenvalues -- 2.72105 2.73159 2.74740 2.75632 2.75708 Alpha virt. eigenvalues -- 2.77743 2.77994 2.80065 2.81519 2.82639 Alpha virt. eigenvalues -- 2.83636 2.83713 2.84874 2.86670 2.87915 Alpha virt. eigenvalues -- 2.89672 2.91205 2.91682 2.93312 2.95108 Alpha virt. eigenvalues -- 2.96499 2.97118 3.02434 3.04022 3.05000 Alpha virt. eigenvalues -- 3.05920 3.07312 3.08711 3.09395 3.13264 Alpha virt. eigenvalues -- 3.14581 3.17591 3.18614 3.19347 3.21842 Alpha virt. eigenvalues -- 3.23268 3.25084 3.26943 3.29353 3.33597 Alpha virt. eigenvalues -- 3.35959 3.36722 3.38564 3.39775 3.45619 Alpha virt. eigenvalues -- 3.47164 3.48300 3.49377 3.50105 3.51596 Alpha virt. eigenvalues -- 3.52744 3.58206 3.59368 3.78706 3.79685 Alpha virt. eigenvalues -- 3.83850 3.95825 4.04904 4.06639 4.07490 Alpha virt. eigenvalues -- 4.10653 4.12080 4.13523 4.15822 4.16392 Alpha virt. eigenvalues -- 4.19306 4.23578 4.26621 4.28359 4.31559 Alpha virt. eigenvalues -- 4.35175 4.39224 4.41095 4.42927 4.44628 Alpha virt. eigenvalues -- 4.46704 4.48847 4.54027 4.64373 4.65523 Alpha virt. eigenvalues -- 4.69328 4.76033 4.87816 4.91440 5.32508 Alpha virt. eigenvalues -- 5.75970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.300564 -0.000068 0.000000 -0.000460 -0.000012 -0.000004 2 F -0.000068 9.102583 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.082550 0.000000 -0.000000 -0.000000 4 O -0.000460 0.000018 0.000000 8.227098 -0.003981 0.002887 5 N -0.000012 -0.000025 -0.000000 -0.003981 6.745699 0.284561 6 N -0.000004 -0.000001 -0.000000 0.002887 0.284561 6.791791 7 N -0.000000 -0.000000 0.000000 -0.000101 -0.076720 -0.065369 8 N -0.081665 -0.000000 0.000000 -0.017952 -0.000028 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000495 -0.117018 0.464535 11 C 0.000000 0.000030 -0.000002 0.001145 0.366767 -0.106922 12 C 0.001556 -0.006744 0.000000 -0.059454 0.248660 -0.055917 13 C 0.001156 0.001726 -0.000033 0.234407 -0.056459 -0.002918 14 C -0.058442 -0.007791 0.000000 -0.047179 0.004228 -0.000012 15 C 0.001053 -0.000110 -0.000000 -0.006414 -0.000103 0.000000 16 C 0.308334 0.000282 -0.000000 -0.011100 0.000056 -0.000054 17 C 0.311542 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084499 0.000000 0.000000 0.000549 -0.000001 -0.000000 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003276 -0.000000 -0.000000 0.000105 0.000000 -0.000007 21 C 0.000250 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000046 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000239 -0.060763 0.003589 -0.051205 -0.004611 0.000064 27 C 0.000004 0.002891 -0.037938 -0.008876 0.000778 0.000046 28 C 0.000000 -0.000063 0.288752 0.000750 -0.000015 0.000002 29 C 0.000000 0.002927 -0.043159 -0.000008 0.000019 0.000000 30 C -0.000001 -0.042695 0.003322 -0.000062 -0.000002 0.000001 31 C -0.000026 0.278346 0.000114 0.003098 -0.001224 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005585 -0.049832 33 H -0.000000 -0.000145 -0.000001 0.000041 -0.045482 0.003074 34 H 0.001001 0.000002 0.000000 0.284822 -0.000780 0.003349 35 H -0.001792 0.016645 -0.000000 0.003441 0.000000 -0.000002 36 H -0.029178 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000061 -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 0.000036 -0.000000 0.000000 0.000183 0.000000 -0.000006 41 H 0.000000 -0.000014 -0.000790 0.015412 -0.000082 0.000017 42 H -0.000000 -0.000019 -0.000898 0.000000 0.000000 0.000000 43 H 0.000000 0.000070 -0.000018 0.000000 0.000000 0.000000 44 H 0.000139 0.014595 -0.000000 0.003296 -0.033046 0.003001 45 H -0.001033 0.000124 -0.000000 -0.002139 -0.032955 0.005784 46 H 0.000122 -0.000005 0.000000 0.012503 -0.000002 -0.000001 47 H 0.002425 -0.000002 0.000000 0.000185 0.000001 0.000000 48 H -0.000246 0.000063 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081665 -0.000000 -0.000000 0.000000 0.001556 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006744 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000101 -0.017952 -0.000000 0.000495 0.001145 -0.059454 5 N -0.076720 -0.000028 -0.000000 -0.117018 0.366767 0.248660 6 N -0.065369 -0.000041 -0.000000 0.464535 -0.106922 -0.055917 7 N 6.744434 0.000000 0.000000 0.452105 0.509169 0.006173 8 N 0.000000 6.965738 -0.000000 0.000001 -0.000004 -0.005902 9 N 0.000000 -0.000000 6.723661 -0.000000 -0.000000 0.000000 10 C 0.452105 0.000001 -0.000000 4.717447 -0.126054 0.009303 11 C 0.509169 -0.000004 -0.000000 -0.126054 4.721666 -0.039187 12 C 0.006173 -0.005902 0.000000 0.009303 -0.039187 5.089655 13 C 0.000016 -0.002722 0.000000 0.000346 -0.004784 0.332554 14 C -0.000001 -0.061924 0.000000 0.000005 0.000164 -0.072399 15 C 0.000000 -0.005156 -0.000000 -0.000000 -0.000001 0.005313 16 C -0.000000 0.403299 0.000000 0.000002 -0.000012 -0.007611 17 C 0.000000 -0.102961 -0.000000 0.000000 0.000000 -0.000102 18 C 0.000000 0.424993 -0.000000 -0.000000 -0.000000 0.000022 19 C -0.000000 -0.000000 0.878758 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.064424 0.000012 -0.000000 -0.000000 0.000030 21 C -0.000000 0.004632 -0.000085 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000125 -0.000130 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000010 -0.097093 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000613 -0.000073 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.007076 -0.000085 0.000000 0.000000 -0.000005 26 C -0.000283 0.000043 -0.000000 -0.000074 0.003431 -0.070325 27 C -0.000380 -0.000001 -0.000000 0.000106 0.002694 -0.000339 28 C -0.000055 0.000000 0.000000 0.000004 0.000073 0.000006 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000146 -0.000002 30 C 0.000007 0.000000 0.000000 -0.000001 -0.000563 -0.000052 31 C 0.000060 0.000005 0.000000 0.000002 -0.000618 -0.000597 32 H -0.042597 0.000000 0.000000 0.404428 0.006407 -0.000143 33 H -0.029383 -0.000000 -0.000000 0.006000 0.389001 0.002715 34 H 0.000007 0.050316 0.000000 0.000029 0.000073 -0.003119 35 H 0.000000 0.004106 -0.000000 -0.000000 -0.000003 -0.001141 36 H 0.000000 0.004143 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000021 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000558 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000527 0.000000 0.000000 -0.000000 40 H -0.000000 0.009744 -0.000000 -0.000000 -0.000000 0.000007 41 H 0.000019 0.000003 -0.000000 0.000069 -0.000076 0.000426 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000006 44 H 0.000074 0.000198 0.000000 -0.000216 -0.000547 0.366682 45 H -0.000194 0.001886 -0.000000 -0.000106 0.004241 0.377656 46 H 0.000000 0.004596 -0.000000 -0.000000 -0.000000 0.000466 47 H 0.000000 -0.000263 0.000000 -0.000000 0.000000 -0.000071 48 H -0.000000 0.000111 -0.000000 -0.000000 0.000001 0.000070 13 14 15 16 17 18 1 S 0.001156 -0.058442 0.001053 0.308334 0.311542 -0.084499 2 F 0.001726 -0.007791 -0.000110 0.000282 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.234407 -0.047179 -0.006414 -0.011100 -0.000047 0.000549 5 N -0.056459 0.004228 -0.000103 0.000056 0.000001 -0.000001 6 N -0.002918 -0.000012 0.000000 -0.000054 0.000002 -0.000000 7 N 0.000016 -0.000001 0.000000 -0.000000 0.000000 0.000000 8 N -0.002722 -0.061924 -0.005156 0.403299 -0.102961 0.424993 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000346 0.000005 -0.000000 0.000002 0.000000 -0.000000 11 C -0.004784 0.000164 -0.000001 -0.000012 0.000000 -0.000000 12 C 0.332554 -0.072399 0.005313 -0.007611 -0.000102 0.000022 13 C 4.942205 0.325616 -0.045028 -0.031772 -0.000044 0.000349 14 C 0.325616 5.211631 0.348173 0.317014 0.002766 0.004982 15 C -0.045028 0.348173 5.027182 -0.059232 -0.000028 0.000039 16 C -0.031772 0.317014 -0.059232 5.171048 -0.064180 -0.063516 17 C -0.000044 0.002766 -0.000028 -0.064180 5.449322 0.512104 18 C 0.000349 0.004982 0.000039 -0.063516 0.512104 4.679891 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 20 C -0.000030 -0.000092 0.000008 0.013378 -0.074006 0.354346 21 C -0.000000 0.000003 -0.000000 -0.000084 -0.017435 -0.046372 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000186 0.006432 23 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000567 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000194 0.006780 25 C 0.000009 -0.000028 -0.000004 -0.000042 0.010041 -0.043494 26 C 0.292904 -0.050791 -0.010535 0.006361 0.000000 0.000008 27 C -0.037655 0.001350 0.000910 -0.000110 -0.000000 -0.000000 28 C 0.004926 -0.000028 -0.000003 0.000001 0.000000 -0.000000 29 C -0.000147 0.000019 0.000013 0.000000 -0.000000 -0.000000 30 C 0.006517 -0.000199 -0.000108 -0.000001 0.000000 0.000000 31 C -0.056680 -0.004863 -0.002043 0.000156 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000402 0.000010 0.000000 0.000001 -0.000000 -0.000000 34 H -0.028393 -0.006810 0.000405 -0.006291 0.000467 0.000412 35 H -0.028146 0.369923 -0.033025 -0.036855 0.000024 0.000032 36 H 0.000001 -0.000043 0.000001 0.002305 0.364921 -0.006720 37 H 0.000000 0.000000 -0.000000 -0.000006 0.004779 -0.009878 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000164 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000155 40 H -0.000035 0.000000 0.000001 -0.000180 0.000350 -0.011307 41 H -0.013995 0.000435 0.000043 -0.000008 0.000000 -0.000000 42 H 0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000133 -0.000000 0.000001 -0.000000 0.000000 -0.000000 44 H -0.033027 0.001622 -0.000130 0.000283 0.000002 -0.000015 45 H -0.034296 -0.009685 0.000033 0.005228 -0.000112 0.000828 46 H -0.007093 -0.034170 0.386972 -0.009352 -0.000004 0.000047 47 H 0.004739 -0.031063 0.383639 -0.003668 -0.000089 -0.000027 48 H -0.008709 -0.030638 0.383206 0.005792 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.003276 0.000250 0.000002 -0.000001 0.000017 2 F 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000105 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000007 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.064424 0.004632 -0.000125 -0.000010 0.000613 9 N 0.878758 0.000012 -0.000085 -0.000130 -0.097093 -0.000073 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000030 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000030 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000092 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013378 -0.000084 0.000002 0.000001 -0.000017 17 C -0.000000 -0.074006 -0.017435 0.000186 0.000001 -0.000194 18 C -0.000001 0.354346 -0.046372 0.006432 0.000567 0.006780 19 C 4.689610 0.001074 0.005215 -0.041413 0.241939 -0.041286 20 C 0.001074 4.812997 0.541540 -0.029827 -0.021581 -0.031023 21 C 0.005215 0.541540 4.952475 0.507084 -0.040323 -0.047942 22 C -0.041413 -0.029827 0.507084 4.859792 0.538481 -0.031926 23 C 0.241939 -0.021581 -0.040323 0.538481 4.901081 0.535492 24 C -0.041286 -0.031023 -0.047942 -0.031926 0.535492 4.876152 25 C 0.004924 0.504887 -0.058876 -0.046155 -0.038573 0.492389 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000908 -0.000008 -0.000000 -0.000000 0.000028 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.005059 0.002521 0.000036 0.000001 0.000001 37 H -0.000202 -0.036465 0.372515 -0.032022 0.003391 0.000509 38 H -0.005412 0.002708 -0.029254 0.378534 -0.038142 0.003977 39 H -0.005547 0.002723 0.000493 0.003999 -0.038857 0.379566 40 H -0.000182 -0.036861 0.004546 0.000484 0.003399 -0.033601 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000037 -0.000002 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000046 -0.000239 0.000004 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060763 0.002891 -0.000063 0.002927 -0.042695 3 F -0.000000 0.003589 -0.037938 0.288752 -0.043159 0.003322 4 O -0.000143 -0.051205 -0.008876 0.000750 -0.000008 -0.000062 5 N 0.000000 -0.004611 0.000778 -0.000015 0.000019 -0.000002 6 N 0.000005 0.000064 0.000046 0.000002 0.000000 0.000001 7 N 0.000000 -0.000283 -0.000380 -0.000055 -0.000003 0.000007 8 N -0.007076 0.000043 -0.000001 0.000000 -0.000000 0.000000 9 N -0.000085 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000074 0.000106 0.000004 -0.000000 -0.000001 11 C 0.000000 0.003431 0.002694 0.000073 -0.000146 -0.000563 12 C -0.000005 -0.070325 -0.000339 0.000006 -0.000002 -0.000052 13 C 0.000009 0.292904 -0.037655 0.004926 -0.000147 0.006517 14 C -0.000028 -0.050791 0.001350 -0.000028 0.000019 -0.000199 15 C -0.000004 -0.010535 0.000910 -0.000003 0.000013 -0.000108 16 C -0.000042 0.006361 -0.000110 0.000001 0.000000 -0.000001 17 C 0.010041 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.043494 0.000008 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.004924 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.504887 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.058876 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.046155 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.038573 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.492389 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.966703 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.255124 0.435440 -0.009833 -0.022514 -0.069214 27 C -0.000000 0.435440 5.130676 0.461314 -0.081786 -0.034355 28 C -0.000000 -0.009833 0.461314 4.508099 0.502713 -0.015649 29 C 0.000000 -0.022514 -0.081786 0.502713 5.070165 0.438284 30 C -0.000000 -0.069214 -0.034355 -0.015649 0.438284 5.037011 31 C -0.000000 0.426933 -0.032499 -0.039352 -0.031666 0.520292 32 H 0.000000 -0.000000 0.000002 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000308 -0.000952 -0.000020 0.000309 0.001647 34 H 0.000554 0.006444 0.000250 -0.000004 0.000000 0.000003 35 H 0.000000 -0.008891 -0.000230 0.000009 -0.000018 0.000282 36 H -0.000150 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004601 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000519 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.029132 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.376726 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.028918 0.369772 -0.034021 0.005276 -0.000192 42 H -0.000000 -0.000057 0.005484 -0.031515 0.372148 -0.031164 43 H 0.000000 0.005415 0.000204 0.002818 -0.028323 0.367142 44 H 0.000000 -0.009158 -0.000045 0.000007 -0.000011 0.000140 45 H -0.000002 0.005543 -0.000094 0.000001 -0.000000 0.000000 46 H -0.000013 -0.001853 0.000444 0.000001 -0.000001 0.000004 47 H 0.000000 0.000038 0.000013 0.000001 -0.000000 0.000000 48 H 0.000000 0.008292 0.000179 -0.000097 -0.000021 -0.000079 31 32 33 34 35 36 1 S -0.000026 0.000000 -0.000000 0.001001 -0.001792 -0.029178 2 F 0.278346 -0.000000 -0.000145 0.000002 0.016645 0.000000 3 F 0.000114 -0.000000 -0.000001 0.000000 -0.000000 0.000000 4 O 0.003098 0.000005 0.000041 0.284822 0.003441 0.000000 5 N -0.001224 0.005585 -0.045482 -0.000780 0.000000 0.000000 6 N -0.000013 -0.049832 0.003074 0.003349 -0.000002 0.000000 7 N 0.000060 -0.042597 -0.029383 0.000007 0.000000 0.000000 8 N 0.000005 0.000000 -0.000000 0.050316 0.004106 0.004143 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000002 0.404428 0.006000 0.000029 -0.000000 0.000000 11 C -0.000618 0.006407 0.389001 0.000073 -0.000003 0.000000 12 C -0.000597 -0.000143 0.002715 -0.003119 -0.001141 -0.000000 13 C -0.056680 0.000003 -0.000402 -0.028393 -0.028146 0.000001 14 C -0.004863 -0.000000 0.000010 -0.006810 0.369923 -0.000043 15 C -0.002043 0.000000 0.000000 0.000405 -0.033025 0.000001 16 C 0.000156 -0.000000 0.000001 -0.006291 -0.036855 0.002305 17 C 0.000000 -0.000000 -0.000000 0.000467 0.000024 0.364921 18 C 0.000000 0.000000 -0.000000 0.000412 0.000032 -0.006720 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 0.000000 -0.000908 0.000003 -0.005059 21 C -0.000000 -0.000000 0.000000 -0.000008 -0.000000 0.002521 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000036 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000028 0.000000 0.000001 25 C -0.000000 0.000000 -0.000000 0.000554 0.000000 -0.000150 26 C 0.426933 -0.000000 0.000308 0.006444 -0.008891 -0.000000 27 C -0.032499 0.000002 -0.000952 0.000250 -0.000230 0.000000 28 C -0.039352 0.000000 -0.000020 -0.000004 0.000009 -0.000000 29 C -0.031666 -0.000000 0.000309 0.000000 -0.000018 0.000000 30 C 0.520292 -0.000000 0.001647 0.000003 0.000282 -0.000000 31 C 4.633894 -0.000000 0.002059 -0.000134 0.001172 -0.000000 32 H -0.000000 0.523453 -0.000116 -0.000001 0.000000 -0.000000 33 H 0.002059 -0.000116 0.500226 -0.000004 -0.000001 -0.000000 34 H -0.000134 -0.000001 -0.000004 0.340989 -0.000025 -0.000003 35 H 0.001172 0.000000 -0.000001 -0.000025 0.553325 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.471846 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002086 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001250 0.000000 -0.000006 41 H 0.004578 0.000000 0.000009 -0.000230 -0.000023 0.000000 42 H 0.003474 -0.000000 0.000001 -0.000000 0.000000 -0.000000 43 H -0.030388 0.000000 0.000022 -0.000000 0.000003 0.000000 44 H -0.000691 0.000005 0.000748 0.000107 0.000737 0.000000 45 H 0.000135 -0.000020 -0.000123 0.002384 0.000183 -0.000002 46 H 0.000045 -0.000000 -0.000000 -0.000124 0.004769 -0.000000 47 H 0.000071 -0.000000 0.000000 -0.000043 -0.003151 0.000000 48 H 0.001291 -0.000000 0.000000 -0.000031 -0.003277 -0.000000 37 38 39 40 41 42 1 S -0.000061 -0.000000 -0.000000 0.000036 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000014 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000790 -0.000898 4 O 0.000000 -0.000000 -0.000000 0.000183 0.015412 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000082 0.000000 6 N -0.000000 0.000000 0.000000 -0.000006 0.000017 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000019 0.000000 8 N 0.000021 0.000001 -0.000001 0.009744 0.000003 0.000000 9 N -0.000000 0.000558 0.000527 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000069 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000076 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000007 0.000426 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000035 -0.013995 0.000006 14 C 0.000000 0.000000 -0.000000 0.000000 0.000435 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000043 0.000000 16 C -0.000006 -0.000000 -0.000000 -0.000180 -0.000008 0.000000 17 C 0.004779 0.000002 0.000002 0.000350 0.000000 0.000000 18 C -0.009878 -0.000164 -0.000155 -0.011307 -0.000000 -0.000000 19 C -0.000202 -0.005412 -0.005547 -0.000182 -0.000000 0.000000 20 C -0.036465 0.002708 0.002723 -0.036861 -0.000000 -0.000000 21 C 0.372515 -0.029254 0.000493 0.004546 -0.000000 -0.000000 22 C -0.032022 0.378534 0.003999 0.000484 -0.000000 -0.000000 23 C 0.003391 -0.038142 -0.038857 0.003399 -0.000000 -0.000000 24 C 0.000509 0.003977 0.379566 -0.033601 0.000000 0.000000 25 C 0.004601 0.000519 -0.029132 0.376726 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.028918 -0.000057 27 C 0.000000 -0.000000 -0.000000 0.000000 0.369772 0.005484 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034021 -0.031515 29 C -0.000000 0.000000 0.000000 -0.000000 0.005276 0.372148 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000192 -0.031164 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004578 0.003474 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000009 0.000001 34 H -0.000000 0.000000 -0.000001 0.001250 -0.000230 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.002086 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.548086 -0.004297 0.000015 -0.000139 0.000000 -0.000000 38 H -0.004297 0.524931 -0.000135 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000135 0.522732 -0.004090 0.000000 -0.000000 40 H -0.000139 0.000014 -0.004090 0.525329 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.498520 -0.000121 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000121 0.524230 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005032 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000089 0.000040 -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 -0.000011 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000139 -0.001033 0.000122 0.002425 -0.000246 2 F 0.000070 0.014595 0.000124 -0.000005 -0.000002 0.000063 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003296 -0.002139 0.012503 0.000185 0.000047 5 N 0.000000 -0.033046 -0.032955 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003001 0.005784 -0.000001 0.000000 -0.000000 7 N 0.000000 0.000074 -0.000194 0.000000 0.000000 -0.000000 8 N 0.000000 0.000198 0.001886 0.004596 -0.000263 0.000111 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000216 -0.000106 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000547 0.004241 -0.000000 0.000000 0.000001 12 C 0.000006 0.366682 0.377656 0.000466 -0.000071 0.000070 13 C -0.000133 -0.033027 -0.034296 -0.007093 0.004739 -0.008709 14 C -0.000000 0.001622 -0.009685 -0.034170 -0.031063 -0.030638 15 C 0.000001 -0.000130 0.000033 0.386972 0.383639 0.383206 16 C -0.000000 0.000283 0.005228 -0.009352 -0.003668 0.005792 17 C 0.000000 0.000002 -0.000112 -0.000004 -0.000089 0.000001 18 C -0.000000 -0.000015 0.000828 0.000047 -0.000027 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -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 -0.000002 -0.000013 0.000000 0.000000 26 C 0.005415 -0.009158 0.005543 -0.001853 0.000038 0.008292 27 C 0.000204 -0.000045 -0.000094 0.000444 0.000013 0.000179 28 C 0.002818 0.000007 0.000001 0.000001 0.000001 -0.000097 29 C -0.028323 -0.000011 -0.000000 -0.000001 -0.000000 -0.000021 30 C 0.367142 0.000140 0.000000 0.000004 0.000000 -0.000079 31 C -0.030388 -0.000691 0.000135 0.000045 0.000071 0.001291 32 H 0.000000 0.000005 -0.000020 -0.000000 -0.000000 -0.000000 33 H 0.000022 0.000748 -0.000123 -0.000000 0.000000 0.000000 34 H -0.000000 0.000107 0.002384 -0.000124 -0.000043 -0.000031 35 H 0.000003 0.000737 0.000183 0.004769 -0.003151 -0.003277 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 -0.000001 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000011 42 H -0.005032 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.524159 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.535797 -0.021052 -0.000014 -0.000001 -0.000005 45 H -0.000000 -0.021052 0.518495 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.534546 -0.026444 -0.024703 47 H -0.000000 -0.000001 -0.000003 -0.026444 0.556240 -0.026240 48 H -0.000001 -0.000005 -0.000002 -0.024703 -0.026240 0.543612 Mulliken charges: 1 1 S 0.326201 2 F -0.301855 3 F -0.295488 4 O -0.581367 5 N -0.283808 6 N -0.278017 7 N -0.496978 8 N -0.524192 9 N -0.506049 10 C 0.188592 11 C 0.274061 12 C -0.118190 13 C 0.245020 14 C -0.171781 15 C -0.375073 16 C 0.060553 17 C -0.397312 18 C 0.273771 19 C 0.272524 20 C 0.063239 21 C -0.150894 22 C -0.113434 23 C 0.050229 24 C -0.109460 25 C -0.137627 26 C -0.050671 27 C -0.177298 28 C 0.361176 29 C -0.184067 30 C -0.180316 31 C 0.325067 32 H 0.152821 33 H 0.170458 34 H 0.354018 35 H 0.161932 36 H 0.193304 37 H 0.147067 38 H 0.166161 39 H 0.167863 40 H 0.164250 41 H 0.183894 42 H 0.163462 43 H 0.164045 44 H 0.170549 45 H 0.179366 46 H 0.159146 47 H 0.143709 48 H 0.151396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326201 2 F -0.301855 3 F -0.295488 4 O -0.227349 5 N -0.283808 6 N -0.278017 7 N -0.496978 8 N -0.524192 9 N -0.506049 10 C 0.341413 11 C 0.444519 12 C 0.231725 13 C 0.245020 14 C -0.009849 15 C 0.079179 16 C 0.060553 17 C -0.204008 18 C 0.273771 19 C 0.272524 20 C 0.063239 21 C -0.003827 22 C 0.052727 23 C 0.050229 24 C 0.058402 25 C 0.026623 26 C -0.050671 27 C 0.006597 28 C 0.361176 29 C -0.020605 30 C -0.016271 31 C 0.325067 Electronic spatial extent (au): = 99686.2738 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3683 Y= 0.5324 Z= -2.7508 Tot= 9.7783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6068 YY= -191.6767 ZZ= -222.3412 XY= -77.0707 XZ= -72.3205 YZ= -7.4469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2681 YY= 12.1982 ZZ= -18.4663 XY= -77.0707 XZ= -72.3205 YZ= -7.4469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -277.1844 YYY= -4964.6699 ZZZ= -3723.2554 XYY= -813.0214 XXY= -1653.7058 XXZ= -1182.5942 XZZ= -827.4588 YZZ= -1538.5696 YYZ= -1187.9676 XYZ= -451.4747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4125.0441 YYYY= -90570.8719 ZZZZ= -55973.3562 XXXY= -2046.7096 XXXZ= -2629.6881 YYYX= -9652.0526 YYYZ= -26616.1838 ZZZX= -10555.7937 ZZZY= -23483.5621 XXYY= -15855.0035 XXZZ= -10499.9175 YYZZ= -21427.8497 XXYZ= -8327.4180 YYXZ= -4083.4754 ZZXY= -4488.9433 N-N= 3.136216147762D+03 E-N=-1.047259035189D+04 KE= 1.781322287939D+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 0.000399295 -0.000255336 0.000229699 2 9 0.000538141 -0.000148766 -0.000233479 3 9 0.001279583 -0.000332232 -0.000651803 4 8 0.001390540 0.000122557 0.000318738 5 7 0.000534410 0.000798815 -0.000979297 6 7 0.000330332 0.000700093 -0.000610839 7 7 0.001152821 0.000008589 0.000529513 8 7 0.000883486 0.000107935 -0.000321750 9 7 0.000366830 -0.000180824 0.000303651 10 6 0.001355061 -0.000006141 0.000853231 11 6 -0.002430545 -0.001100839 -0.000039055 12 6 -0.001255405 -0.000371646 -0.000070587 13 6 -0.000896382 0.000214821 -0.000422997 14 6 -0.000018273 0.000231466 0.000036263 15 6 0.000119650 0.000081244 -0.000065266 16 6 -0.000719698 0.000198074 0.000144554 17 6 -0.000067574 -0.000033842 -0.000003387 18 6 -0.000252298 0.000149358 -0.000078410 19 6 -0.000588348 0.000320193 -0.000545137 20 6 -0.000107531 -0.000020107 -0.000089098 21 6 -0.000397843 0.000282742 0.000384769 22 6 -0.000010282 -0.000047594 0.000732634 23 6 -0.000202725 0.000108138 -0.000145951 24 6 0.000783646 -0.000308311 -0.000300982 25 6 0.000171301 -0.000014375 -0.000214214 26 6 -0.000084419 0.000104649 0.000228067 27 6 0.000282177 0.000078251 -0.000132086 28 6 -0.001559894 0.000373818 0.000871930 29 6 0.000246074 -0.000043461 -0.000195600 30 6 -0.000118818 0.000023464 0.000024776 31 6 -0.000367527 0.000119647 0.000128620 32 1 0.000162425 0.000004824 0.000098262 33 1 -0.000103794 -0.000023615 0.000193568 34 1 -0.000716198 -0.000762441 0.000312541 35 1 0.000159990 -0.000172203 0.000087344 36 1 -0.000169832 0.000088810 0.000033071 37 1 0.000104853 -0.000171251 0.000089401 38 1 -0.000244904 0.000102769 -0.000063757 39 1 -0.000079701 0.000020130 -0.000210479 40 1 0.000184939 -0.000134936 0.000035390 41 1 0.000005047 -0.000105356 -0.000208907 42 1 -0.000164351 0.000070036 -0.000030001 43 1 0.000105984 0.000006260 -0.000105941 44 1 0.000238774 -0.000118940 0.000241975 45 1 -0.000205466 0.000084779 -0.000173434 46 1 -0.000022134 -0.000186856 0.000024190 47 1 0.000086997 0.000159791 0.000026790 48 1 -0.000098415 -0.000022180 -0.000036519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430545 RMS 0.000472214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048048 RMS 0.000309061 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=-1.63504658D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02781500 RMS(Int)= 0.00016270 Iteration 2 RMS(Cart)= 0.00028372 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00019 0.00000 -0.00063 -0.00062 3.28572 R2 3.24382 -0.00031 0.00000 -0.00097 -0.00097 3.24285 R3 2.56616 -0.00060 0.00000 -0.00112 -0.00112 2.56504 R4 2.53480 0.00147 0.00000 0.00258 0.00258 2.53737 R5 2.64697 0.00102 0.00000 0.00225 0.00225 2.64921 R6 1.84223 0.00069 0.00000 0.00132 0.00132 1.84355 R7 2.54866 0.00079 0.00000 0.00129 0.00129 2.54994 R8 2.54755 -0.00132 0.00000 -0.00249 -0.00249 2.54507 R9 2.71774 0.00107 0.00000 0.00267 0.00267 2.72041 R10 2.49635 0.00016 0.00000 0.00029 0.00029 2.49664 R11 2.56604 0.00011 0.00000 0.00037 0.00037 2.56641 R12 2.49023 0.00205 0.00000 0.00334 0.00333 2.49356 R13 2.46123 0.00028 0.00000 0.00045 0.00045 2.46168 R14 2.59958 0.00022 0.00000 0.00047 0.00047 2.60006 R15 2.19699 0.00051 0.00000 0.00040 0.00040 2.19739 R16 2.04303 0.00019 0.00000 0.00053 0.00053 2.04356 R17 2.04273 -0.00010 0.00000 -0.00027 -0.00027 2.04246 R18 2.93835 0.00000 0.00000 0.00000 0.00000 2.93835 R19 2.06259 -0.00032 0.00000 -0.00091 -0.00091 2.06167 R20 2.06294 -0.00016 0.00000 -0.00045 -0.00045 2.06249 R21 2.95482 -0.00040 0.00000 -0.00151 -0.00151 2.95332 R22 2.87260 0.00035 0.00000 0.00114 0.00114 2.87374 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00008 0.00000 -0.00026 -0.00026 2.83714 R25 2.06714 -0.00024 0.00000 -0.00071 -0.00071 2.06643 R26 2.06362 0.00009 0.00000 0.00025 0.00025 2.06387 R27 2.06616 -0.00016 0.00000 -0.00045 -0.00045 2.06571 R28 2.06578 0.00003 0.00000 0.00007 0.00007 2.06585 R29 2.59151 0.00010 0.00000 0.00019 0.00019 2.59170 R30 2.04241 0.00010 0.00000 0.00027 0.00027 2.04268 R31 2.77206 -0.00001 0.00000 -0.00002 -0.00002 2.77204 R32 2.70247 -0.00035 0.00000 -0.00086 -0.00086 2.70160 R33 2.64938 0.00051 0.00000 0.00113 0.00113 2.65050 R34 2.64890 0.00057 0.00000 0.00126 0.00126 2.65015 R35 2.61866 -0.00004 0.00000 -0.00008 -0.00008 2.61858 R36 2.05211 -0.00012 0.00000 -0.00034 -0.00034 2.05177 R37 2.64961 0.00045 0.00000 0.00100 0.00100 2.65061 R38 2.05093 -0.00003 0.00000 -0.00008 -0.00008 2.05085 R39 2.64792 0.00038 0.00000 0.00082 0.00082 2.64874 R40 2.62030 -0.00009 0.00000 -0.00018 -0.00018 2.62012 R41 2.05097 0.00000 0.00000 0.00001 0.00001 2.05099 R42 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 R43 2.63509 0.00030 0.00000 0.00066 0.00066 2.63575 R44 2.63868 0.00008 0.00000 0.00019 0.00019 2.63887 R45 2.62289 -0.00004 0.00000 -0.00009 -0.00009 2.62280 R46 2.04656 -0.00002 0.00000 -0.00007 -0.00007 2.04649 R47 2.62372 -0.00005 0.00000 -0.00012 -0.00012 2.62360 R48 2.63003 -0.00006 0.00000 -0.00013 -0.00014 2.62990 R49 2.04972 0.00003 0.00000 0.00008 0.00008 2.04981 R50 2.61955 0.00013 0.00000 0.00028 0.00028 2.61983 R51 2.05045 -0.00003 0.00000 -0.00009 -0.00009 2.05035 A1 1.56259 0.00014 0.00000 0.00038 0.00038 1.56298 A2 1.86042 -0.00058 0.00000 -0.00362 -0.00362 1.85680 A3 1.91552 -0.00027 0.00000 -0.00143 -0.00143 1.91409 A4 2.10058 0.00081 0.00000 0.00352 0.00352 2.10411 A5 2.26117 -0.00054 0.00000 -0.00189 -0.00189 2.25928 A6 1.78255 0.00108 0.00000 0.00408 0.00408 1.78663 A7 1.78328 0.00045 0.00000 0.00261 0.00261 1.78589 A8 1.96359 -0.00040 0.00000 -0.00140 -0.00140 1.96219 A9 2.01515 -0.00113 0.00000 -0.00465 -0.00465 2.01050 A10 2.11981 0.00056 0.00000 0.00231 0.00231 2.12212 A11 2.14820 0.00057 0.00000 0.00234 0.00234 2.15054 A12 1.92817 -0.00013 0.00000 -0.00059 -0.00059 1.92758 A13 2.14363 -0.00009 0.00000 -0.00065 -0.00065 2.14298 A14 2.21139 0.00022 0.00000 0.00123 0.00123 2.21262 A15 1.94110 -0.00026 0.00000 -0.00097 -0.00098 1.94013 A16 1.91278 -0.00011 0.00000 -0.00199 -0.00199 1.91079 A17 1.85838 0.00030 0.00000 0.00315 0.00315 1.86153 A18 1.93055 0.00024 0.00000 0.00087 0.00087 1.93142 A19 1.91935 -0.00001 0.00000 0.00046 0.00046 1.91981 A20 1.89994 -0.00014 0.00000 -0.00147 -0.00147 1.89847 A21 1.92148 0.00007 0.00000 -0.00101 -0.00102 1.92046 A22 1.92890 -0.00033 0.00000 -0.00362 -0.00363 1.92527 A23 1.86861 0.00021 0.00000 0.00338 0.00338 1.87199 A24 1.91484 -0.00014 0.00000 -0.00222 -0.00223 1.91261 A25 1.89900 -0.00011 0.00000 0.00065 0.00066 1.89965 A26 1.93038 0.00030 0.00000 0.00301 0.00301 1.93339 A27 1.93621 0.00022 0.00000 0.00048 0.00048 1.93668 A28 1.91501 -0.00063 0.00000 -0.00502 -0.00502 1.90999 A29 1.89021 0.00021 0.00000 0.00255 0.00255 1.89276 A30 1.91551 0.00025 0.00000 0.00039 0.00038 1.91589 A31 1.91164 -0.00019 0.00000 0.00031 0.00031 1.91195 A32 1.89462 0.00014 0.00000 0.00135 0.00136 1.89598 A33 1.91638 0.00020 0.00000 0.00163 0.00163 1.91801 A34 1.93361 -0.00021 0.00000 -0.00188 -0.00188 1.93173 A35 1.92708 0.00006 0.00000 0.00054 0.00053 1.92762 A36 1.89999 -0.00004 0.00000 -0.00059 -0.00059 1.89940 A37 1.89182 -0.00001 0.00000 0.00100 0.00099 1.89281 A38 1.89416 0.00000 0.00000 -0.00066 -0.00067 1.89350 A39 1.98109 0.00014 0.00000 0.00060 0.00060 1.98169 A40 2.14705 0.00052 0.00000 0.00204 0.00203 2.14908 A41 2.15505 -0.00066 0.00000 -0.00265 -0.00266 2.15239 A42 1.92694 -0.00011 0.00000 -0.00055 -0.00055 1.92639 A43 2.11199 -0.00011 0.00000 -0.00072 -0.00072 2.11127 A44 2.24383 0.00022 0.00000 0.00133 0.00133 2.24516 A45 1.99046 0.00022 0.00000 0.00097 0.00097 1.99143 A46 2.08318 -0.00011 0.00000 -0.00048 -0.00048 2.08270 A47 2.20946 -0.00011 0.00000 -0.00047 -0.00047 2.20898 A48 2.11744 -0.00016 0.00000 -0.00066 -0.00066 2.11678 A49 2.08919 -0.00008 0.00000 -0.00036 -0.00036 2.08883 A50 2.07655 0.00024 0.00000 0.00102 0.00102 2.07757 A51 2.10785 -0.00015 0.00000 -0.00059 -0.00059 2.10725 A52 2.09504 0.00024 0.00000 0.00133 0.00133 2.09636 A53 2.08006 -0.00009 0.00000 -0.00070 -0.00070 2.07936 A54 2.09101 -0.00026 0.00000 -0.00111 -0.00111 2.08991 A55 2.10481 -0.00014 0.00000 -0.00117 -0.00117 2.10364 A56 2.08731 0.00041 0.00000 0.00228 0.00228 2.08959 A57 2.09369 -0.00022 0.00000 -0.00091 -0.00091 2.09278 A58 2.09723 -0.00035 0.00000 -0.00142 -0.00142 2.09581 A59 2.09226 0.00057 0.00000 0.00233 0.00233 2.09459 A60 2.09213 -0.00039 0.00000 -0.00169 -0.00169 2.09044 A61 2.08765 0.00042 0.00000 0.00228 0.00228 2.08993 A62 2.10341 -0.00004 0.00000 -0.00059 -0.00059 2.10282 A63 2.10649 -0.00000 0.00000 0.00005 0.00005 2.10654 A64 2.07896 0.00024 0.00000 0.00143 0.00143 2.08039 A65 2.09772 -0.00023 0.00000 -0.00149 -0.00149 2.09623 A66 2.09785 0.00034 0.00000 0.00134 0.00134 2.09919 A67 2.13706 -0.00005 0.00000 -0.00022 -0.00022 2.13684 A68 2.04738 -0.00028 0.00000 -0.00105 -0.00105 2.04633 A69 2.09471 0.00000 0.00000 0.00005 0.00005 2.09475 A70 2.08446 0.00017 0.00000 0.00108 0.00108 2.08554 A71 2.10392 -0.00017 0.00000 -0.00108 -0.00109 2.10283 A72 2.07437 -0.00025 0.00000 -0.00100 -0.00100 2.07337 A73 2.07677 0.00002 0.00000 0.00010 0.00010 2.07687 A74 2.13204 0.00023 0.00000 0.00089 0.00090 2.13294 A75 2.06618 -0.00016 0.00000 -0.00077 -0.00077 2.06541 A76 2.09500 0.00026 0.00000 0.00153 0.00153 2.09652 A77 2.12201 -0.00010 0.00000 -0.00075 -0.00075 2.12126 A78 2.08173 0.00002 0.00000 0.00009 0.00009 2.08182 A79 2.12207 -0.00016 0.00000 -0.00097 -0.00097 2.12109 A80 2.07939 0.00014 0.00000 0.00088 0.00088 2.08027 A81 2.08528 -0.00019 0.00000 -0.00077 -0.00077 2.08451 A82 2.05352 -0.00000 0.00000 -0.00003 -0.00003 2.05349 A83 2.14433 0.00019 0.00000 0.00079 0.00079 2.14512 A84 3.13973 0.00003 0.00000 0.00164 0.00164 3.14137 A85 3.14472 -0.00005 0.00000 -0.00293 -0.00293 3.14179 D1 -0.00078 -0.00002 0.00000 -0.00145 -0.00146 -0.00224 D2 -3.14071 0.00006 0.00000 0.00393 0.00394 -3.13677 D3 0.00840 0.00001 0.00000 0.00086 0.00086 0.00926 D4 -3.10463 -0.00004 0.00000 -0.00122 -0.00122 -3.10585 D5 1.18929 0.00034 0.00000 0.02458 0.02459 1.21388 D6 -0.92880 0.00068 0.00000 0.03041 0.03041 -0.89838 D7 -3.03232 0.00037 0.00000 0.02677 0.02677 -3.00555 D8 0.01233 -0.00001 0.00000 -0.00099 -0.00099 0.01134 D9 3.04806 -0.00003 0.00000 0.00066 0.00066 3.04872 D10 -0.01516 0.00004 0.00000 0.00160 0.00160 -0.01356 D11 3.12939 0.00010 0.00000 0.00364 0.00364 3.13303 D12 -3.03822 -0.00005 0.00000 -0.00067 -0.00067 -3.03889 D13 0.10634 0.00001 0.00000 0.00137 0.00137 0.10770 D14 -1.58724 0.00005 0.00000 0.00220 0.00220 -1.58504 D15 2.55583 0.00000 0.00000 0.00313 0.00312 2.55896 D16 0.50357 0.00007 0.00000 0.00415 0.00415 0.50771 D17 1.42501 0.00007 0.00000 0.00435 0.00435 1.42936 D18 -0.71510 0.00003 0.00000 0.00527 0.00527 -0.70983 D19 -2.76737 0.00009 0.00000 0.00630 0.00630 -2.76107 D20 -0.00606 -0.00000 0.00000 0.00015 0.00015 -0.00591 D21 3.12778 0.00001 0.00000 0.00026 0.00026 3.12804 D22 -0.00260 0.00003 0.00000 0.00075 0.00075 -0.00184 D23 -3.13629 0.00002 0.00000 0.00064 0.00064 -3.13565 D24 0.01047 -0.00003 0.00000 -0.00135 -0.00135 0.00912 D25 -3.13423 -0.00010 0.00000 -0.00349 -0.00350 -3.13772 D26 -0.00714 0.00002 0.00000 0.00163 0.00163 -0.00551 D27 3.13277 -0.00005 0.00000 -0.00378 -0.00377 3.12900 D28 0.01400 -0.00001 0.00000 -0.00095 -0.00095 0.01305 D29 -3.14046 0.00001 0.00000 0.00016 0.00016 -3.14030 D30 0.88130 0.00042 0.00000 0.03577 0.03577 0.91707 D31 3.00776 -0.00003 0.00000 0.02915 0.02915 3.03691 D32 -1.16145 0.00019 0.00000 0.03188 0.03188 -1.12956 D33 3.01113 0.00026 0.00000 0.03317 0.03317 3.04430 D34 -1.14560 -0.00019 0.00000 0.02654 0.02654 -1.11905 D35 0.96838 0.00003 0.00000 0.02928 0.02928 0.99766 D36 -1.17290 0.00022 0.00000 0.03218 0.03218 -1.14072 D37 0.95356 -0.00023 0.00000 0.02556 0.02556 0.97912 D38 3.06754 -0.00001 0.00000 0.02830 0.02830 3.09584 D39 -1.02053 -0.00018 0.00000 -0.00916 -0.00916 -1.02969 D40 1.09888 -0.00013 0.00000 -0.01171 -0.01171 1.08717 D41 -3.11900 -0.00020 0.00000 -0.01145 -0.01145 -3.13045 D42 3.14064 0.00004 0.00000 -0.00408 -0.00408 3.13656 D43 -1.02313 0.00008 0.00000 -0.00663 -0.00663 -1.02976 D44 1.04217 0.00001 0.00000 -0.00637 -0.00637 1.03580 D45 1.04568 0.00006 0.00000 -0.00536 -0.00536 1.04031 D46 -3.11809 0.00011 0.00000 -0.00792 -0.00792 -3.12601 D47 -1.05279 0.00004 0.00000 -0.00765 -0.00765 -1.06045 D48 -0.04909 -0.00001 0.00000 0.01225 0.01225 -0.03684 D49 3.13921 -0.00003 0.00000 0.01039 0.01039 -3.13358 D50 2.02708 0.00014 0.00000 0.01329 0.01329 2.04037 D51 -1.06780 0.00012 0.00000 0.01143 0.01143 -1.05637 D52 -2.15167 0.00009 0.00000 0.01282 0.01282 -2.13885 D53 1.03663 0.00006 0.00000 0.01096 0.01096 1.04759 D54 0.99809 -0.00017 0.00000 0.00102 0.00102 0.99911 D55 3.09734 -0.00022 0.00000 0.00014 0.00014 3.09747 D56 -1.08689 -0.00032 0.00000 -0.00157 -0.00157 -1.08846 D57 -1.12103 0.00030 0.00000 0.00675 0.00675 -1.11428 D58 0.97821 0.00025 0.00000 0.00587 0.00587 0.98408 D59 3.07717 0.00016 0.00000 0.00416 0.00416 3.08133 D60 3.08377 0.00010 0.00000 0.00467 0.00468 3.08845 D61 -1.10017 0.00005 0.00000 0.00379 0.00379 -1.09638 D62 0.99879 -0.00005 0.00000 0.00208 0.00208 1.00087 D63 2.33916 0.00005 0.00000 0.01261 0.01261 2.35176 D64 -0.80060 0.00013 0.00000 0.01853 0.01852 -0.78208 D65 -1.81223 0.00008 0.00000 0.01019 0.01019 -1.80203 D66 1.33120 0.00016 0.00000 0.01611 0.01611 1.34731 D67 0.27659 0.00008 0.00000 0.01162 0.01162 0.28821 D68 -2.86317 0.00016 0.00000 0.01754 0.01754 -2.84563 D69 -0.01428 -0.00001 0.00000 -0.00017 -0.00017 -0.01445 D70 3.14128 -0.00002 0.00000 -0.00137 -0.00138 3.13991 D71 3.09600 0.00004 0.00000 0.00207 0.00207 3.09807 D72 -0.03162 0.00002 0.00000 0.00086 0.00086 -0.03076 D73 2.84878 0.00001 0.00000 0.00100 0.00100 2.84978 D74 -0.29227 0.00002 0.00000 0.00173 0.00173 -0.29054 D75 -0.30745 0.00003 0.00000 0.00228 0.00228 -0.30518 D76 2.83468 0.00004 0.00000 0.00301 0.00300 2.83769 D77 3.12862 0.00002 0.00000 0.00109 0.00109 3.12971 D78 -0.03686 0.00006 0.00000 0.00285 0.00285 -0.03401 D79 -0.01351 0.00001 0.00000 0.00037 0.00037 -0.01314 D80 3.10419 0.00004 0.00000 0.00213 0.00213 3.10632 D81 -3.13201 -0.00002 0.00000 -0.00121 -0.00121 -3.13322 D82 0.00313 -0.00004 0.00000 -0.00171 -0.00171 0.00141 D83 0.01012 -0.00001 0.00000 -0.00050 -0.00050 0.00962 D84 -3.13794 -0.00002 0.00000 -0.00100 -0.00100 -3.13894 D85 0.00699 0.00000 0.00000 0.00017 0.00017 0.00716 D86 3.13735 0.00002 0.00000 0.00072 0.00072 3.13808 D87 -3.11091 -0.00004 0.00000 -0.00160 -0.00160 -3.11252 D88 0.01945 -0.00002 0.00000 -0.00105 -0.00105 0.01840 D89 3.14119 -0.00001 0.00000 -0.00048 -0.00048 3.14072 D90 0.00305 -0.00001 0.00000 -0.00059 -0.00058 0.00247 D91 0.01072 -0.00002 0.00000 -0.00100 -0.00100 0.00971 D92 -3.12742 -0.00002 0.00000 -0.00111 -0.00111 -3.12853 D93 3.13866 0.00001 0.00000 0.00035 0.00035 3.13901 D94 -0.00083 0.00002 0.00000 0.00109 0.00109 0.00026 D95 -0.00639 0.00001 0.00000 0.00046 0.00046 -0.00594 D96 3.13730 0.00003 0.00000 0.00120 0.00120 3.13850 D97 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D98 -3.13534 0.00001 0.00000 0.00058 0.00058 -3.13475 D99 3.13920 -0.00001 0.00000 -0.00066 -0.00066 3.13854 D100 0.00414 -0.00000 0.00000 -0.00016 -0.00016 0.00397 D101 -3.09797 -0.00003 0.00000 -0.00178 -0.00178 -3.09975 D102 0.02883 0.00005 0.00000 0.00175 0.00175 0.03058 D103 -0.00074 -0.00000 0.00000 0.00001 0.00001 -0.00073 D104 3.12606 0.00007 0.00000 0.00353 0.00354 3.12960 D105 -0.03498 0.00005 0.00000 0.00253 0.00253 -0.03245 D106 3.09508 0.00004 0.00000 0.00175 0.00175 3.09684 D107 -3.13114 0.00002 0.00000 0.00066 0.00066 -3.13048 D108 -0.00107 0.00000 0.00000 -0.00012 -0.00012 -0.00119 D109 3.14142 -0.00001 0.00000 -0.00043 -0.00043 3.14099 D110 0.00224 0.00000 0.00000 0.00004 0.00004 0.00227 D111 0.01478 -0.00009 0.00000 -0.00402 -0.00401 0.01077 D112 -3.12440 -0.00008 0.00000 -0.00354 -0.00354 -3.12795 D113 -3.14104 0.00001 0.00000 0.00049 0.00049 -3.14055 D114 -0.00148 0.00002 0.00000 0.00081 0.00081 -0.00067 D115 -0.00185 0.00000 0.00000 0.00002 0.00002 -0.00183 D116 3.13771 0.00001 0.00000 0.00034 0.00034 3.13804 D117 0.00003 -0.00000 0.00000 -0.00012 -0.00012 -0.00009 D118 3.14154 -0.00001 0.00000 -0.00037 -0.00037 3.14117 D119 -3.13950 -0.00001 0.00000 -0.00045 -0.00045 -3.13994 D120 0.00201 -0.00002 0.00000 -0.00070 -0.00070 0.00132 D121 3.13170 -0.00001 0.00000 -0.00059 -0.00059 3.13111 D122 0.00144 0.00000 0.00000 0.00018 0.00018 0.00162 D123 -0.00981 -0.00001 0.00000 -0.00035 -0.00035 -0.01016 D124 -3.14007 0.00001 0.00000 0.00042 0.00042 -3.13965 Item Value Threshold Converged? Maximum Force 0.002048 0.000002 NO RMS Force 0.000309 0.000001 NO Maximum Displacement 0.111092 0.000006 NO RMS Displacement 0.027825 0.000004 NO Predicted change in Energy=-8.288462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.010454 7.942546 6.681121 2 9 0 -2.029874 10.812906 2.835300 3 9 0 2.436197 9.511191 0.037282 4 8 0 1.028269 8.375903 4.475792 5 7 0 1.084575 11.113705 5.119921 6 7 0 2.071149 10.815651 5.990920 7 7 0 2.767470 12.373509 4.505793 8 7 0 -0.531115 7.363441 6.464295 9 7 0 3.840150 4.344815 11.924288 10 6 0 3.054278 11.598605 5.583595 11 6 0 1.520563 12.034229 4.238787 12 6 0 -0.155973 10.383660 5.141442 13 6 0 -0.101113 9.155522 4.189389 14 6 0 -1.402598 8.306213 4.354437 15 6 0 -1.384803 7.088819 3.423172 16 6 0 -1.525884 7.853049 5.780445 17 6 0 -2.208909 7.273286 8.042891 18 6 0 -0.889967 7.035760 7.751512 19 6 0 3.038429 4.804770 11.218731 20 6 0 0.117166 6.471860 8.656775 21 6 0 -0.084968 6.443967 10.044438 22 6 0 0.867930 5.895854 10.888061 23 6 0 2.052467 5.370132 10.351507 24 6 0 2.270208 5.403057 8.967261 25 6 0 1.308332 5.950071 8.131812 26 6 0 0.042778 9.649484 2.758347 27 6 0 1.181376 9.334494 2.016871 28 6 0 1.330031 9.829347 0.728711 29 6 0 0.375700 10.643747 0.134140 30 6 0 -0.764878 10.965912 0.863571 31 6 0 -0.910721 10.467831 2.149116 32 1 0 4.010946 11.615360 6.087523 33 1 0 0.901820 12.419697 3.440825 34 1 0 0.865317 7.964298 5.345132 35 1 0 -2.261424 8.938724 4.113378 36 1 0 -2.744680 7.070770 8.959608 37 1 0 -0.986010 6.872722 10.472388 38 1 0 0.709505 5.878968 11.961567 39 1 0 3.189601 4.997644 8.557005 40 1 0 1.468472 5.972567 7.059176 41 1 0 1.949507 8.711549 2.458126 42 1 0 0.528088 11.014419 -0.873818 43 1 0 -1.543200 11.598477 0.449686 44 1 0 -0.974712 11.049330 4.864292 45 1 0 -0.305937 10.051892 6.170344 46 1 0 -0.499544 6.481139 3.622773 47 1 0 -2.276025 6.474150 3.574263 48 1 0 -1.356889 7.407975 2.377968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898045 0.000000 3 F 8.733112 5.428550 0.000000 4 O 4.621965 4.240571 4.792860 0.000000 5 N 5.409516 3.874244 5.498013 2.813118 0.000000 6 N 5.878248 5.174585 6.105790 3.055418 1.349371 7 N 7.599335 5.314183 5.316972 4.359654 2.190067 8 N 2.555289 5.226346 7.397585 2.722297 4.299102 9 N 9.346938 12.605677 13.037002 8.923925 9.985513 10 C 7.166053 5.832586 5.958264 3.964562 2.080830 11 C 6.575483 4.008368 4.985654 3.698902 1.346791 12 C 4.059275 3.002340 5.790767 2.424172 1.439579 13 C 4.017998 2.881076 4.878978 1.401904 2.471078 14 C 2.851476 2.997459 5.901367 2.434892 3.828055 15 C 3.739762 3.824988 5.650856 2.930445 5.017618 16 C 1.738728 4.205786 7.171571 2.915337 4.228790 17 C 1.716043 6.299204 9.522342 4.941587 5.842912 18 C 2.542531 6.303599 8.757880 4.025662 5.239631 19 C 8.186851 11.492054 12.146517 7.890561 8.989754 20 C 3.980972 7.572585 9.429268 4.683600 5.915399 21 C 4.702777 8.651125 10.766025 5.998457 6.886592 22 C 6.076937 9.870240 11.544242 6.877030 7.781025 23 C 6.761821 10.138178 11.121099 6.678896 7.829108 24 C 6.289741 9.238946 9.831014 5.527524 6.987078 25 C 4.972562 7.927410 8.914879 4.396541 5.982029 26 C 5.255856 2.378100 3.626537 2.354319 2.967544 27 C 6.423721 3.628727 2.350440 2.643602 3.578251 28 C 7.604670 4.085838 1.342721 4.030407 4.581763 29 C 7.850190 3.621004 2.353234 4.941549 5.057803 30 C 6.930169 2.347625 3.611903 4.792876 4.643149 31 C 5.596875 1.357362 4.071469 3.680932 3.636487 32 H 7.946193 6.907416 6.596421 4.689149 3.122749 33 H 6.771284 3.397539 4.732634 4.176053 2.135036 34 H 4.099627 4.774511 5.747505 0.975563 3.165053 35 H 2.854246 2.280275 6.245791 3.357110 4.115748 36 H 2.454003 7.212605 10.602123 6.003591 6.764001 37 H 4.429063 8.656778 11.294443 6.502002 7.135977 38 H 6.780823 10.730177 12.584239 7.897665 8.622718 39 H 7.115622 9.684943 9.670853 5.721913 7.324677 40 H 4.907599 7.314946 7.922458 3.555794 5.508120 41 H 6.559441 4.515909 2.595530 2.243282 3.688307 42 H 8.890151 4.510137 2.594355 5.985840 6.020336 43 H 7.372207 2.558344 4.512476 5.762548 5.380641 44 H 4.134878 2.299146 6.107388 3.363046 2.076091 45 H 3.467657 3.830616 6.739888 2.731401 2.040677 46 H 4.218278 4.661141 5.536744 2.579144 5.119722 47 H 3.513991 4.408113 6.628642 3.917624 5.933647 48 H 4.640815 3.500803 4.928471 3.320652 5.216463 6 7 8 9 10 6 N 0.000000 7 N 2.262165 0.000000 8 N 4.348978 6.310086 0.000000 9 N 8.955777 10.983836 7.617846 0.000000 10 C 1.321164 1.358085 5.618477 9.666408 0.000000 11 C 2.204097 1.319537 5.565836 11.116406 2.085799 12 C 2.422457 3.593058 3.318494 9.921878 3.460824 13 C 3.274181 4.322537 2.927739 9.924974 4.227169 14 C 4.587185 5.827115 2.469779 10.024058 5.675775 15 C 5.694401 6.807451 3.170588 10.348848 6.686631 16 C 4.664756 6.363347 1.302664 8.879687 5.919951 17 C 5.922654 7.955356 2.305447 7.760947 7.242766 18 C 5.114242 7.238999 1.375891 6.857642 6.409094 19 C 8.024732 10.120413 6.472488 1.162810 8.826731 20 C 5.458329 7.686627 2.454008 5.390878 6.659923 21 C 6.339674 8.600725 3.723158 4.831856 7.504950 22 C 7.045149 9.289867 4.866296 3.509071 8.089428 23 C 6.976298 9.150459 5.075292 2.592436 7.907621 24 C 6.180162 8.290910 4.237376 3.511211 7.102730 25 C 5.370211 7.519153 2.856885 4.834235 6.437986 26 C 3.990458 4.230582 4.391970 11.250512 4.566206 27 C 4.333426 4.236276 5.157253 11.407142 4.621199 28 C 5.404895 4.775494 6.514713 12.716986 5.447312 29 C 6.099669 5.274845 7.187043 13.808929 6.146796 30 C 5.861342 5.265414 6.663374 13.688851 6.104497 31 C 4.875651 4.765986 5.329363 12.474617 5.366145 32 H 2.100401 2.150092 6.233065 9.325117 1.081405 33 H 3.231606 2.148706 6.063036 12.075042 3.146225 34 H 3.162481 4.874815 1.887744 8.076855 4.249306 35 H 5.081260 6.102582 3.316971 10.924446 6.123169 36 H 6.784500 8.850949 3.348449 7.718817 8.094854 37 H 6.706449 8.941338 4.063563 5.638276 7.909373 38 H 7.865973 10.099646 5.827761 3.486539 8.882045 39 H 6.456387 8.425789 4.880590 3.491130 7.241006 40 H 4.995983 7.012790 2.507341 5.651880 6.028633 41 H 4.113717 4.274571 4.901048 10.594863 4.395926 42 H 7.038833 5.983492 8.264349 14.806920 6.958527 43 H 6.661952 5.969468 7.425319 14.603511 6.891577 44 H 3.255943 3.985712 4.042594 10.861720 4.129391 45 H 2.503210 4.196007 2.713831 9.103221 3.745350 46 H 5.568175 6.795081 2.975517 9.607912 6.531687 47 H 6.602028 7.817099 3.491108 10.567146 7.662218 48 H 6.034659 6.796654 4.169167 11.292669 6.877196 11 12 13 14 15 11 C 0.000000 12 C 2.519908 0.000000 13 C 3.304426 1.554908 0.000000 14 C 4.738813 2.547398 1.562827 0.000000 15 C 5.793398 3.913879 2.550727 1.532847 0.000000 16 C 5.398130 2.947706 2.501573 1.501352 2.482073 17 C 7.144701 4.723070 4.778608 3.914304 4.696273 18 C 6.567692 4.308092 4.219526 3.662917 4.356857 19 C 10.163099 8.846562 8.842930 8.893895 9.249464 20 C 7.240724 5.266342 5.216055 4.917789 5.479703 21 C 8.217928 6.290119 6.452471 6.130271 6.778390 22 C 9.072950 7.362908 7.512435 7.324847 7.888126 23 C 9.058611 7.560255 7.545778 7.518171 7.922785 24 C 8.178806 6.732731 6.521673 6.572364 6.851118 25 C 7.226178 5.544657 5.272964 5.212400 5.542654 26 C 3.172154 2.501531 1.520719 2.537911 3.006158 27 C 3.512908 3.556992 2.529158 3.632973 3.688633 28 C 4.149512 4.689101 3.805063 4.788850 4.705416 29 C 4.482442 5.042161 4.345942 5.141722 5.153117 30 C 4.213862 4.360041 3.844367 4.434729 4.686973 31 C 3.568118 3.087189 2.557407 3.126975 3.642210 32 H 3.129741 4.446951 5.153906 6.577272 7.530103 33 H 1.080821 2.855953 3.495864 4.802684 5.800622 34 H 4.268218 2.633977 1.920610 2.498364 3.086006 35 H 4.888896 2.752758 2.172492 1.093508 2.160323 36 H 8.069347 5.679352 5.838632 4.953292 5.701027 37 H 8.472416 6.436974 6.743166 6.297441 7.063793 38 H 9.908903 8.219210 8.473468 8.259596 8.874348 39 H 8.422958 7.201952 6.869703 7.049575 7.187101 40 H 6.685884 5.076837 4.564041 4.583074 4.754758 41 H 3.794067 3.798577 2.720188 3.872583 3.831735 42 H 5.306954 6.086801 5.430236 6.196497 6.126468 43 H 4.892220 5.041105 4.693934 5.109388 5.404047 44 H 2.754575 1.090991 2.192072 2.822716 4.234459 45 H 3.316123 1.091421 2.183945 2.747285 4.182189 46 H 5.941137 4.201674 2.762630 2.163732 1.092153 47 H 6.765364 4.715394 3.506904 2.174397 1.093126 48 H 5.757135 4.234819 2.812853 2.171486 1.093202 16 17 18 19 20 16 C 0.000000 17 C 2.433375 0.000000 18 C 2.226535 1.371469 0.000000 19 C 7.726572 6.611663 5.694842 0.000000 20 C 3.588952 2.535698 1.466902 4.228071 0.000000 21 C 4.716290 3.033988 2.501150 3.717733 1.402585 22 C 5.970653 4.411264 3.771940 2.451708 2.423647 23 C 6.313801 5.206825 4.265232 1.429627 2.798447 24 C 5.528886 4.941124 3.759052 2.453003 2.423702 25 C 4.145242 3.758961 2.481102 3.719411 1.402400 26 C 3.849799 6.216335 5.712553 10.199180 6.700320 27 C 4.867075 7.214952 6.516191 10.423112 7.308594 28 C 6.130417 8.517909 7.877325 11.756084 8.694709 29 C 6.579116 8.977113 8.523135 12.808275 9.492459 30 C 5.868960 8.201423 7.931297 12.635432 9.039277 31 C 4.516863 6.828396 6.570112 11.398418 7.705450 32 H 6.701177 7.833497 6.910901 8.582494 6.943931 33 H 5.676428 7.572397 7.125960 11.092701 7.949754 34 H 2.433046 4.148044 3.119915 7.014570 3.708650 35 H 2.121043 4.268199 4.328763 9.780800 5.690832 36 H 3.493494 1.080940 2.213748 6.609292 2.939483 37 H 4.823570 2.749252 2.727448 4.585801 2.161976 38 H 6.862961 5.081071 4.649843 2.670130 3.409404 39 H 6.172393 5.881052 4.630941 2.672982 3.409271 40 H 3.759991 4.022772 2.678049 4.596782 2.151196 41 H 4.883970 7.109897 6.236250 9.653852 6.840828 42 H 7.648024 10.049624 9.604006 13.823577 10.565790 43 H 6.515022 8.763972 8.634915 13.532113 9.818112 44 H 3.370361 5.087754 4.944893 9.771321 6.043869 45 H 2.544641 3.853361 3.455175 8.012695 4.379268 46 H 2.755188 4.804880 4.184079 8.545527 5.071646 47 H 2.707640 4.540017 4.436887 9.458760 5.617766 48 H 3.435622 5.730221 5.406619 10.210513 6.517098 21 22 23 24 25 21 C 0.000000 22 C 1.385692 0.000000 23 C 2.411647 1.402641 0.000000 24 C 2.791175 2.428725 1.401653 0.000000 25 C 2.417303 2.791738 2.411869 1.386508 0.000000 26 C 7.961079 8.992378 8.944707 7.845011 6.645405 27 C 8.625579 9.519480 9.270443 8.059136 6.990203 28 C 10.012282 10.904049 10.630367 9.399451 8.357940 29 C 10.773317 11.765695 11.619687 10.444042 9.320040 30 C 10.256636 11.351737 11.369745 10.287220 9.071063 31 C 8.899969 10.021762 10.101793 9.069583 7.818375 32 H 7.692659 8.101634 7.811534 7.065109 6.601419 33 H 8.960514 9.900657 9.938706 9.035885 8.001667 34 H 5.029704 5.916294 5.762188 4.653332 3.466837 35 H 6.792514 8.059048 8.382050 7.523085 6.150042 36 H 2.940035 4.260318 5.276568 5.284924 4.285804 37 H 1.085748 2.136387 3.391863 3.876633 3.404935 38 H 2.150766 1.085265 2.157488 3.410008 3.876941 39 H 3.876482 3.410390 2.156863 1.085336 2.151065 40 H 3.398115 3.876454 3.397561 2.146604 1.084758 41 H 8.175154 8.953310 8.572113 7.308749 6.342522 42 H 11.852139 12.831875 12.656604 11.461641 10.361360 43 H 10.988843 12.136438 12.237939 11.201535 9.952425 44 H 6.988199 8.138761 8.457341 7.697029 6.472358 45 H 5.298543 6.395895 6.705451 6.005909 4.824744 46 H 6.435141 7.415993 7.281686 6.115336 4.886909 47 H 6.831164 7.981886 8.117002 7.134417 5.821814 48 H 7.830827 8.925133 8.908076 7.784235 6.506582 26 27 28 29 30 26 C 0.000000 27 C 1.394780 0.000000 28 C 2.410144 1.387924 0.000000 29 C 2.825926 2.430624 1.388347 0.000000 30 C 2.444476 2.789180 2.387176 1.391682 0.000000 31 C 1.396429 2.383025 2.728769 2.397072 1.386355 32 H 5.540256 5.457016 6.252521 7.042855 7.107739 33 H 2.979566 3.409439 3.774764 3.790115 3.396117 34 H 3.194977 3.613122 5.000571 5.879932 5.634856 35 H 2.765978 4.050289 5.014751 5.069108 4.112223 36 H 7.271542 8.290956 9.589613 10.019571 9.199867 37 H 8.262883 9.069380 10.442457 11.088473 10.446648 38 H 9.967977 10.538515 11.923405 12.755491 12.297004 39 H 8.072580 8.100284 9.385390 10.523363 10.509379 40 H 5.835191 6.067110 7.414088 8.424381 8.264797 41 H 2.146036 1.082955 2.150372 3.407516 3.872033 42 H 3.910396 3.406614 2.148397 1.084712 2.166249 43 H 3.412303 3.873629 3.385725 2.166393 1.085000 44 H 2.725777 3.961967 4.889093 4.935833 4.007088 45 H 3.453296 4.469686 5.686588 6.103333 5.404433 46 H 3.328627 3.680496 4.788887 5.501265 5.272265 47 H 4.015634 4.749807 5.688423 6.020933 5.459610 48 H 2.669854 3.206970 3.975252 4.301959 3.911878 31 32 33 34 35 31 C 0.000000 32 H 6.407080 0.000000 33 H 2.960337 4.161566 0.000000 34 H 4.431309 4.876103 4.845441 0.000000 35 H 2.832117 7.099596 4.751380 3.499033 0.000000 36 H 7.828551 8.633693 8.506758 5.186029 5.216199 37 H 9.066825 8.166347 9.152907 5.559470 6.806765 38 H 10.952944 8.849299 10.743424 6.939027 8.932111 39 H 9.369985 7.111056 9.300329 4.951714 8.061738 40 H 7.069416 6.264934 7.414786 2.696059 5.602494 41 H 3.370595 5.084700 3.976645 3.173115 4.530276 42 H 3.392206 7.807157 4.553090 6.934861 6.079639 43 H 2.136926 7.914166 3.949612 6.555425 4.583968 44 H 2.777483 5.164637 2.724984 3.624132 2.583438 45 H 4.087669 4.592034 3.809915 2.531967 3.048636 46 H 4.270181 7.264966 6.104376 2.651250 3.063436 47 H 4.454727 8.501443 6.742851 3.901865 2.522892 48 H 3.100671 7.763797 5.598999 3.748567 2.484557 36 37 38 39 40 36 H 0.000000 37 H 2.328228 0.000000 38 H 4.729011 2.465760 0.000000 39 H 6.298859 4.961889 4.303330 0.000000 40 H 4.750614 4.299393 4.961676 2.481180 0.000000 41 H 8.185158 8.730804 9.993824 7.247569 5.376158 42 H 11.088717 12.173025 13.825805 11.498942 9.446533 43 H 9.714033 11.094943 13.050320 11.476019 9.187295 44 H 5.977736 6.992490 8.940947 8.221955 6.046502 45 H 4.755475 5.392328 7.209902 6.592448 4.536457 46 H 5.819803 6.878024 8.447478 6.336971 3.992568 47 H 5.438522 7.029020 8.922695 7.541940 5.139792 48 H 6.734809 8.120571 9.922359 8.041192 5.653032 41 42 43 44 45 41 H 0.000000 42 H 4.292493 0.000000 43 H 4.956529 2.526464 0.000000 44 H 4.450383 5.931740 4.484806 0.000000 45 H 4.545779 7.158371 6.053814 1.774236 0.000000 46 H 3.511265 6.467302 6.111043 4.757680 4.390658 47 H 4.909872 6.947124 6.046383 4.928474 4.839537 48 H 3.554994 5.209001 4.616632 4.425758 4.740982 46 47 48 46 H 0.000000 47 H 1.777158 0.000000 48 H 1.773021 1.774250 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335965 0.0743296 0.0663057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3138.1042740933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3138.0497598958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.018266 -0.007757 0.010292 Rot= 1.000000 0.000320 0.000224 -0.000323 Ang= 0.06 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 2195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2424 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2422 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25168140 A.U. after 10 cycles NFock= 10 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 0.000407356 -0.000213540 -0.000249972 2 9 -0.000050202 -0.000305392 -0.000016500 3 9 0.000363056 -0.000119481 -0.000192249 4 8 0.001348944 0.001226971 -0.001715163 5 7 0.001325122 0.000192112 0.000513774 6 7 -0.000224841 -0.000572346 0.000579848 7 7 0.000314522 0.000600046 -0.000373988 8 7 -0.000638544 -0.000632670 0.000700757 9 7 -0.000043124 -0.000069204 0.000049277 10 6 -0.001209694 -0.000012113 -0.000642621 11 6 0.000033047 -0.000064137 0.000267720 12 6 -0.000143558 -0.000045291 -0.000227220 13 6 0.000019950 0.000100857 0.000144463 14 6 0.000204443 0.000027028 -0.000288139 15 6 -0.000137380 -0.000014967 -0.000039038 16 6 -0.001197727 0.000575820 0.000085065 17 6 0.000231681 0.000001926 -0.000086952 18 6 0.000077968 -0.000124745 0.000405499 19 6 0.000159081 0.000106720 -0.000049018 20 6 0.000116243 -0.000059170 0.000004985 21 6 -0.000067576 0.000042323 -0.000151393 22 6 0.000190067 -0.000103932 0.000050166 23 6 -0.000235756 0.000032903 -0.000027747 24 6 0.000165492 -0.000100525 0.000124592 25 6 -0.000231244 0.000140593 0.000023428 26 6 -0.000075605 -0.000264755 0.000062994 27 6 -0.000080454 -0.000114283 0.000080768 28 6 -0.000586820 0.000212361 0.000403998 29 6 0.000229185 -0.000061902 -0.000128252 30 6 -0.000060785 -0.000013560 0.000083642 31 6 -0.000150354 -0.000079380 0.000047771 32 1 -0.000112099 -0.000029926 -0.000039114 33 1 0.000167712 0.000085145 -0.000001548 34 1 -0.000267334 -0.000545006 0.000825815 35 1 -0.000074847 0.000130036 -0.000122993 36 1 -0.000002829 0.000029285 -0.000052639 37 1 0.000009958 -0.000025959 -0.000004091 38 1 0.000001736 0.000001305 -0.000038064 39 1 -0.000044441 0.000021741 0.000016678 40 1 0.000059145 -0.000076165 0.000046911 41 1 0.000027461 -0.000015545 0.000040228 42 1 -0.000047145 0.000017237 0.000026396 43 1 0.000018317 0.000004543 -0.000021098 44 1 0.000174988 0.000148976 -0.000003192 45 1 0.000101332 0.000008373 -0.000124181 46 1 -0.000018473 0.000003697 -0.000018500 47 1 -0.000040149 -0.000060392 -0.000011702 48 1 -0.000005829 0.000014387 0.000040598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715163 RMS 0.000354224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670694 RMS 0.000325521 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= -2.59D-05 DEPred=-8.29D-05 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00214 0.00262 0.00331 0.00552 0.00780 Eigenvalues --- 0.01135 0.01203 0.01287 0.01365 0.01498 Eigenvalues --- 0.01691 0.01699 0.01722 0.01755 0.01802 Eigenvalues --- 0.02007 0.02062 0.02067 0.02127 0.02135 Eigenvalues --- 0.02165 0.02169 0.02171 0.02178 0.02199 Eigenvalues --- 0.02202 0.02204 0.02212 0.02220 0.02226 Eigenvalues --- 0.02233 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02461 0.02515 0.02549 0.04334 0.04504 Eigenvalues --- 0.04663 0.05260 0.05410 0.05579 0.05652 Eigenvalues --- 0.05813 0.06512 0.07351 0.09383 0.12610 Eigenvalues --- 0.15381 0.15994 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16350 Eigenvalues --- 0.17223 0.17468 0.18940 0.21968 0.22055 Eigenvalues --- 0.22383 0.22868 0.23390 0.23500 0.23658 Eigenvalues --- 0.23829 0.24316 0.24513 0.24680 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26128 0.27228 0.29158 0.29645 Eigenvalues --- 0.30771 0.31371 0.33143 0.34163 0.34414 Eigenvalues --- 0.34448 0.34564 0.34585 0.34616 0.35269 Eigenvalues --- 0.35331 0.35360 0.35389 0.35411 0.35430 Eigenvalues --- 0.35535 0.35656 0.35870 0.35891 0.36054 Eigenvalues --- 0.36450 0.39244 0.41001 0.41566 0.42312 Eigenvalues --- 0.42946 0.43014 0.44821 0.45333 0.45539 Eigenvalues --- 0.46556 0.46663 0.46859 0.46904 0.47497 Eigenvalues --- 0.47739 0.47872 0.48040 0.49114 0.51749 Eigenvalues --- 0.52345 0.53395 0.54298 0.56179 0.59004 Eigenvalues --- 0.61975 0.64102 1.26041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.43356432D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91294 0.08706 Iteration 1 RMS(Cart)= 0.03495860 RMS(Int)= 0.00019142 Iteration 2 RMS(Cart)= 0.00037247 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28572 -0.00042 0.00005 -0.00116 -0.00111 3.28461 R2 3.24285 0.00009 0.00008 -0.00055 -0.00046 3.24239 R3 2.56504 -0.00004 0.00010 -0.00080 -0.00070 2.56434 R4 2.53737 0.00043 -0.00022 0.00216 0.00193 2.53931 R5 2.64921 0.00031 -0.00020 0.00190 0.00170 2.65091 R6 1.84355 0.00101 -0.00011 0.00200 0.00189 1.84543 R7 2.54994 -0.00057 -0.00011 0.00025 0.00014 2.55008 R8 2.54507 0.00019 0.00022 -0.00146 -0.00124 2.54382 R9 2.72041 0.00036 -0.00023 0.00231 0.00207 2.72248 R10 2.49664 -0.00003 -0.00003 0.00016 0.00013 2.49677 R11 2.56641 0.00003 -0.00003 0.00028 0.00025 2.56666 R12 2.49356 -0.00043 -0.00029 0.00183 0.00154 2.49511 R13 2.46168 0.00060 -0.00004 0.00085 0.00081 2.46249 R14 2.60006 0.00013 -0.00004 0.00047 0.00043 2.60049 R15 2.19739 0.00003 -0.00004 0.00028 0.00025 2.19764 R16 2.04356 -0.00012 -0.00005 0.00017 0.00012 2.04368 R17 2.04246 -0.00007 0.00002 -0.00029 -0.00026 2.04219 R18 2.93835 0.00019 -0.00000 0.00040 0.00040 2.93875 R19 2.06167 -0.00004 0.00008 -0.00068 -0.00060 2.06108 R20 2.06249 -0.00013 0.00004 -0.00053 -0.00049 2.06200 R21 2.95332 0.00116 0.00013 0.00154 0.00167 2.95499 R22 2.87374 -0.00065 -0.00010 -0.00048 -0.00058 2.87317 R23 2.89666 0.00005 -0.00000 0.00011 0.00011 2.89677 R24 2.83714 0.00103 0.00002 0.00169 0.00171 2.83885 R25 2.06643 0.00016 0.00006 -0.00020 -0.00014 2.06630 R26 2.06387 -0.00002 -0.00002 0.00013 0.00011 2.06398 R27 2.06571 0.00007 0.00004 -0.00019 -0.00015 2.06556 R28 2.06585 -0.00004 -0.00001 -0.00001 -0.00002 2.06584 R29 2.59170 -0.00028 -0.00002 -0.00022 -0.00024 2.59146 R30 2.04268 -0.00005 -0.00002 0.00010 0.00008 2.04276 R31 2.77204 0.00012 0.00000 0.00018 0.00018 2.77222 R32 2.70160 0.00007 0.00008 -0.00048 -0.00041 2.70120 R33 2.65050 -0.00007 -0.00010 0.00067 0.00057 2.65107 R34 2.65015 -0.00008 -0.00011 0.00074 0.00063 2.65078 R35 2.61858 0.00012 0.00001 0.00009 0.00010 2.61868 R36 2.05177 -0.00002 0.00003 -0.00026 -0.00023 2.05153 R37 2.65061 -0.00016 -0.00009 0.00046 0.00037 2.65098 R38 2.05085 -0.00004 0.00001 -0.00012 -0.00011 2.05074 R39 2.64874 -0.00011 -0.00007 0.00041 0.00034 2.64908 R40 2.62012 0.00014 0.00002 0.00004 0.00006 2.62018 R41 2.05099 -0.00005 -0.00000 -0.00008 -0.00008 2.05091 R42 2.04989 -0.00004 0.00000 -0.00008 -0.00008 2.04981 R43 2.63575 -0.00029 -0.00006 0.00006 0.00000 2.63575 R44 2.63887 -0.00017 -0.00002 -0.00010 -0.00011 2.63875 R45 2.62280 -0.00013 0.00001 -0.00022 -0.00021 2.62258 R46 2.04649 0.00004 0.00001 0.00003 0.00003 2.04652 R47 2.62360 -0.00004 0.00001 -0.00012 -0.00011 2.62349 R48 2.62990 0.00010 0.00001 0.00006 0.00007 2.62997 R49 2.04981 -0.00003 -0.00001 0.00001 0.00001 2.04982 R50 2.61983 -0.00003 -0.00002 0.00016 0.00014 2.61997 R51 2.05035 -0.00000 0.00001 -0.00007 -0.00006 2.05030 A1 1.56298 0.00038 -0.00003 0.00105 0.00102 1.56400 A2 1.85680 -0.00006 0.00032 -0.00262 -0.00230 1.85450 A3 1.91409 0.00046 0.00012 0.00013 0.00025 1.91435 A4 2.10411 -0.00024 -0.00031 0.00190 0.00159 2.10570 A5 2.25928 -0.00021 0.00016 -0.00163 -0.00146 2.25781 A6 1.78663 -0.00084 -0.00036 0.00061 0.00025 1.78688 A7 1.78589 -0.00073 -0.00023 -0.00003 -0.00026 1.78563 A8 1.96219 0.00056 0.00012 0.00049 0.00061 1.96279 A9 2.01050 0.00096 0.00041 -0.00066 -0.00026 2.01024 A10 2.12212 -0.00051 -0.00020 0.00020 0.00000 2.12213 A11 2.15054 -0.00045 -0.00020 0.00046 0.00025 2.15079 A12 1.92758 0.00016 0.00005 -0.00003 0.00002 1.92760 A13 2.14298 0.00010 0.00006 0.00004 0.00010 2.14307 A14 2.21262 -0.00026 -0.00011 -0.00002 -0.00013 2.21249 A15 1.94013 0.00065 0.00008 0.00108 0.00117 1.94130 A16 1.91079 -0.00029 0.00017 -0.00168 -0.00150 1.90928 A17 1.86153 -0.00027 -0.00027 0.00048 0.00020 1.86173 A18 1.93142 0.00004 -0.00008 0.00176 0.00169 1.93311 A19 1.91981 -0.00026 -0.00004 -0.00099 -0.00103 1.91877 A20 1.89847 0.00013 0.00013 -0.00076 -0.00063 1.89784 A21 1.92046 -0.00047 0.00009 -0.00065 -0.00056 1.91990 A22 1.92527 0.00126 0.00032 0.00445 0.00477 1.93004 A23 1.87199 -0.00044 -0.00029 -0.00074 -0.00103 1.87096 A24 1.91261 -0.00011 0.00019 -0.00095 -0.00076 1.91185 A25 1.89965 0.00076 -0.00006 0.00100 0.00094 1.90059 A26 1.93339 -0.00100 -0.00026 -0.00315 -0.00341 1.92998 A27 1.93668 -0.00037 -0.00004 0.00120 0.00115 1.93783 A28 1.90999 0.00167 0.00044 0.00543 0.00586 1.91585 A29 1.89276 -0.00056 -0.00022 -0.00262 -0.00283 1.88993 A30 1.91589 -0.00062 -0.00003 0.00064 0.00059 1.91648 A31 1.91195 0.00034 -0.00003 -0.00198 -0.00201 1.90994 A32 1.89598 -0.00045 -0.00012 -0.00279 -0.00291 1.89307 A33 1.91801 0.00002 -0.00014 0.00118 0.00104 1.91905 A34 1.93173 0.00005 0.00016 -0.00106 -0.00089 1.93083 A35 1.92762 -0.00005 -0.00005 0.00013 0.00009 1.92770 A36 1.89940 -0.00003 0.00005 -0.00043 -0.00037 1.89902 A37 1.89281 0.00001 -0.00009 0.00065 0.00057 1.89338 A38 1.89350 -0.00000 0.00006 -0.00048 -0.00042 1.89308 A39 1.98169 -0.00064 -0.00005 -0.00098 -0.00104 1.98065 A40 2.14908 -0.00049 -0.00018 0.00018 -0.00001 2.14908 A41 2.15239 0.00114 0.00023 0.00085 0.00107 2.15346 A42 1.92639 0.00008 0.00005 -0.00030 -0.00026 1.92613 A43 2.11127 -0.00008 0.00006 -0.00066 -0.00060 2.11068 A44 2.24516 -0.00001 -0.00012 0.00095 0.00084 2.24600 A45 1.99143 -0.00037 -0.00008 -0.00025 -0.00034 1.99110 A46 2.08270 0.00028 0.00004 0.00035 0.00039 2.08309 A47 2.20898 0.00009 0.00004 -0.00009 -0.00005 2.20894 A48 2.11678 -0.00009 0.00006 -0.00066 -0.00060 2.11618 A49 2.08883 0.00018 0.00003 0.00016 0.00020 2.08903 A50 2.07757 -0.00008 -0.00009 0.00050 0.00041 2.07798 A51 2.10725 0.00004 0.00005 -0.00029 -0.00024 2.10702 A52 2.09636 -0.00001 -0.00012 0.00086 0.00074 2.09710 A53 2.07936 -0.00003 0.00006 -0.00055 -0.00049 2.07887 A54 2.08991 0.00001 0.00010 -0.00073 -0.00063 2.08927 A55 2.10364 -0.00001 0.00010 -0.00080 -0.00069 2.10294 A56 2.08959 -0.00000 -0.00020 0.00153 0.00133 2.09092 A57 2.09278 0.00003 0.00008 -0.00052 -0.00045 2.09233 A58 2.09581 -0.00003 0.00012 -0.00101 -0.00088 2.09493 A59 2.09459 -0.00000 -0.00020 0.00153 0.00133 2.09592 A60 2.09044 -0.00000 0.00015 -0.00114 -0.00100 2.08944 A61 2.08993 0.00001 -0.00020 0.00154 0.00135 2.09127 A62 2.10282 -0.00000 0.00005 -0.00040 -0.00035 2.10247 A63 2.10654 0.00004 -0.00000 0.00014 0.00014 2.10668 A64 2.08039 0.00007 -0.00012 0.00124 0.00111 2.08151 A65 2.09623 -0.00011 0.00013 -0.00139 -0.00126 2.09497 A66 2.09919 -0.00005 -0.00012 0.00086 0.00074 2.09993 A67 2.13684 -0.00018 0.00002 -0.00050 -0.00048 2.13636 A68 2.04633 0.00023 0.00009 -0.00017 -0.00008 2.04625 A69 2.09475 -0.00014 -0.00000 -0.00040 -0.00041 2.09435 A70 2.08554 0.00005 -0.00009 0.00085 0.00076 2.08630 A71 2.10283 0.00009 0.00009 -0.00044 -0.00035 2.10248 A72 2.07337 -0.00010 0.00009 -0.00090 -0.00082 2.07256 A73 2.07687 -0.00001 -0.00001 0.00003 0.00002 2.07690 A74 2.13294 0.00011 -0.00008 0.00087 0.00079 2.13373 A75 2.06541 -0.00006 0.00007 -0.00059 -0.00052 2.06488 A76 2.09652 0.00008 -0.00013 0.00125 0.00111 2.09764 A77 2.12126 -0.00002 0.00007 -0.00066 -0.00059 2.12067 A78 2.08182 -0.00007 -0.00001 -0.00006 -0.00007 2.08175 A79 2.12109 0.00001 0.00008 -0.00069 -0.00061 2.12049 A80 2.08027 0.00006 -0.00008 0.00075 0.00067 2.08094 A81 2.08451 -0.00013 0.00007 -0.00080 -0.00074 2.08377 A82 2.05349 0.00021 0.00000 0.00049 0.00049 2.05398 A83 2.14512 -0.00007 -0.00007 0.00035 0.00028 2.14540 A84 3.14137 -0.00011 -0.00014 -0.00250 -0.00265 3.13873 A85 3.14179 0.00014 0.00026 0.00275 0.00301 3.14480 D1 -0.00224 0.00012 0.00013 0.00421 0.00433 0.00209 D2 -3.13677 -0.00013 -0.00034 -0.00344 -0.00378 -3.14055 D3 0.00926 -0.00009 -0.00008 -0.00299 -0.00307 0.00619 D4 -3.10585 -0.00004 0.00011 -0.00265 -0.00255 -3.10840 D5 1.21388 0.00009 -0.00214 0.02186 0.01972 1.23360 D6 -0.89838 -0.00028 -0.00265 0.02058 0.01794 -0.88045 D7 -3.00555 0.00048 -0.00233 0.02227 0.01994 -2.98561 D8 0.01134 -0.00000 0.00009 -0.00111 -0.00103 0.01032 D9 3.04872 0.00005 -0.00006 0.00245 0.00240 3.05112 D10 -0.01356 -0.00003 -0.00014 0.00100 0.00086 -0.01270 D11 3.13303 0.00002 -0.00032 0.00348 0.00317 3.13620 D12 -3.03889 -0.00009 0.00006 -0.00326 -0.00320 -3.04209 D13 0.10770 -0.00004 -0.00012 -0.00078 -0.00090 0.10681 D14 -1.58504 0.00014 -0.00019 0.00425 0.00406 -1.58098 D15 2.55896 -0.00014 -0.00027 0.00245 0.00218 2.56114 D16 0.50771 0.00002 -0.00036 0.00396 0.00360 0.51131 D17 1.42936 0.00025 -0.00038 0.00879 0.00841 1.43777 D18 -0.70983 -0.00003 -0.00046 0.00699 0.00653 -0.70330 D19 -2.76107 0.00013 -0.00055 0.00849 0.00795 -2.75313 D20 -0.00591 0.00002 -0.00001 0.00092 0.00091 -0.00500 D21 3.12804 0.00001 -0.00002 0.00044 0.00042 3.12846 D22 -0.00184 -0.00003 -0.00007 -0.00035 -0.00042 -0.00226 D23 -3.13565 -0.00002 -0.00006 0.00014 0.00008 -3.13557 D24 0.00912 0.00003 0.00012 -0.00040 -0.00028 0.00884 D25 -3.13772 -0.00002 0.00030 -0.00300 -0.00270 -3.14042 D26 -0.00551 -0.00012 -0.00014 -0.00420 -0.00434 -0.00985 D27 3.12900 0.00012 0.00033 0.00346 0.00379 3.13279 D28 0.01305 0.00005 0.00008 0.00184 0.00192 0.01497 D29 -3.14030 0.00005 -0.00001 0.00230 0.00229 -3.13801 D30 0.91707 -0.00065 -0.00311 0.00282 -0.00029 0.91678 D31 3.03691 0.00054 -0.00254 0.00732 0.00478 3.04169 D32 -1.12956 -0.00029 -0.00278 0.00350 0.00072 -1.12884 D33 3.04430 -0.00055 -0.00289 0.00265 -0.00024 3.04406 D34 -1.11905 0.00063 -0.00231 0.00715 0.00484 -1.11421 D35 0.99766 -0.00019 -0.00255 0.00333 0.00078 0.99844 D36 -1.14072 -0.00054 -0.00280 0.00219 -0.00061 -1.14133 D37 0.97912 0.00064 -0.00223 0.00669 0.00446 0.98359 D38 3.09584 -0.00018 -0.00246 0.00287 0.00040 3.09624 D39 -1.02969 0.00021 0.00080 0.02118 0.02197 -1.00772 D40 1.08717 0.00030 0.00102 0.02635 0.02737 1.11455 D41 -3.13045 0.00038 0.00100 0.02456 0.02556 -3.10489 D42 3.13656 0.00006 0.00036 0.01975 0.02010 -3.12653 D43 -1.02976 0.00015 0.00058 0.02492 0.02550 -1.00426 D44 1.03580 0.00023 0.00055 0.02313 0.02369 1.05949 D45 1.04031 -0.00017 0.00047 0.02111 0.02157 1.06188 D46 -3.12601 -0.00008 0.00069 0.02628 0.02697 -3.09904 D47 -1.06045 -0.00000 0.00067 0.02449 0.02515 -1.03529 D48 -0.03684 0.00018 -0.00107 -0.01466 -0.01573 -0.05257 D49 -3.13358 0.00007 -0.00090 -0.02013 -0.02103 3.12857 D50 2.04037 -0.00022 -0.00116 -0.01531 -0.01646 2.02391 D51 -1.05637 -0.00033 -0.00100 -0.02077 -0.02177 -1.07814 D52 -2.13885 -0.00049 -0.00112 -0.01779 -0.01891 -2.15776 D53 1.04759 -0.00061 -0.00095 -0.02326 -0.02421 1.02338 D54 0.99911 0.00071 -0.00009 0.00608 0.00599 1.00511 D55 3.09747 0.00072 -0.00001 0.00564 0.00563 3.10310 D56 -1.08846 0.00072 0.00014 0.00444 0.00458 -1.08389 D57 -1.11428 -0.00073 -0.00059 -0.00193 -0.00252 -1.11679 D58 0.98408 -0.00072 -0.00051 -0.00237 -0.00288 0.98120 D59 3.08133 -0.00072 -0.00036 -0.00357 -0.00393 3.07740 D60 3.08845 -0.00001 -0.00041 0.00231 0.00190 3.09035 D61 -1.09638 0.00001 -0.00033 0.00187 0.00154 -1.09484 D62 1.00087 0.00000 -0.00018 0.00067 0.00049 1.00136 D63 2.35176 -0.00005 -0.00110 0.00242 0.00132 2.35308 D64 -0.78208 -0.00032 -0.00161 -0.00596 -0.00758 -0.78966 D65 -1.80203 0.00016 -0.00089 0.00782 0.00693 -1.79510 D66 1.34731 -0.00010 -0.00140 -0.00057 -0.00197 1.34534 D67 0.28821 -0.00006 -0.00101 0.00409 0.00308 0.29129 D68 -2.84563 -0.00033 -0.00153 -0.00430 -0.00582 -2.85146 D69 -0.01445 0.00005 0.00001 0.00137 0.00138 -0.01307 D70 3.13991 0.00005 0.00012 0.00086 0.00097 3.14088 D71 3.09807 -0.00001 -0.00018 0.00096 0.00078 3.09885 D72 -0.03076 -0.00001 -0.00008 0.00045 0.00037 -0.03038 D73 2.84978 -0.00000 -0.00009 0.00049 0.00041 2.85019 D74 -0.29054 -0.00001 -0.00015 0.00083 0.00068 -0.28986 D75 -0.30518 -0.00001 -0.00020 0.00103 0.00083 -0.30435 D76 2.83769 -0.00001 -0.00026 0.00137 0.00110 2.83879 D77 3.12971 0.00001 -0.00009 0.00100 0.00091 3.13062 D78 -0.03401 0.00001 -0.00025 0.00212 0.00187 -0.03213 D79 -0.01314 0.00001 -0.00003 0.00066 0.00063 -0.01251 D80 3.10632 0.00001 -0.00019 0.00178 0.00160 3.10792 D81 -3.13322 -0.00001 0.00011 -0.00104 -0.00093 -3.13415 D82 0.00141 -0.00002 0.00015 -0.00167 -0.00152 -0.00011 D83 0.00962 -0.00001 0.00004 -0.00071 -0.00066 0.00895 D84 -3.13894 -0.00002 0.00009 -0.00134 -0.00125 -3.14019 D85 0.00716 -0.00000 -0.00001 0.00000 -0.00001 0.00715 D86 3.13808 -0.00001 -0.00006 0.00027 0.00021 3.13828 D87 -3.11252 -0.00000 0.00014 -0.00112 -0.00098 -3.11350 D88 0.01840 -0.00001 0.00009 -0.00086 -0.00077 0.01763 D89 3.14072 -0.00001 0.00004 -0.00065 -0.00061 3.14010 D90 0.00247 -0.00001 0.00005 -0.00064 -0.00059 0.00188 D91 0.00971 -0.00001 0.00009 -0.00090 -0.00082 0.00890 D92 -3.12853 -0.00000 0.00010 -0.00089 -0.00079 -3.12933 D93 3.13901 0.00001 -0.00003 0.00061 0.00058 3.13959 D94 0.00026 0.00001 -0.00010 0.00104 0.00094 0.00120 D95 -0.00594 0.00001 -0.00004 0.00060 0.00056 -0.00538 D96 3.13850 0.00001 -0.00010 0.00103 0.00092 3.13942 D97 -0.00018 0.00000 -0.00001 0.00008 0.00007 -0.00011 D98 -3.13475 0.00001 -0.00005 0.00071 0.00065 -3.13410 D99 3.13854 0.00000 0.00006 -0.00035 -0.00029 3.13825 D100 0.00397 0.00001 0.00001 0.00028 0.00030 0.00427 D101 -3.09975 0.00001 0.00015 -0.00166 -0.00151 -3.10126 D102 0.03058 -0.00005 -0.00015 -0.00097 -0.00112 0.02946 D103 -0.00073 0.00011 -0.00000 0.00351 0.00351 0.00278 D104 3.12960 0.00005 -0.00031 0.00421 0.00390 3.13350 D105 -0.03245 -0.00012 -0.00022 -0.00075 -0.00097 -0.03342 D106 3.09684 0.00002 -0.00015 0.00233 0.00217 3.09901 D107 -3.13048 -0.00023 -0.00006 -0.00609 -0.00614 -3.13662 D108 -0.00119 -0.00009 0.00001 -0.00300 -0.00299 -0.00418 D109 3.14099 -0.00004 0.00004 -0.00159 -0.00155 3.13944 D110 0.00227 -0.00006 -0.00000 -0.00173 -0.00174 0.00054 D111 0.01077 0.00002 0.00035 -0.00230 -0.00195 0.00882 D112 -3.12795 0.00000 0.00031 -0.00245 -0.00214 -3.13008 D113 -3.14055 -0.00004 -0.00004 -0.00092 -0.00096 -3.14151 D114 -0.00067 0.00001 -0.00007 0.00068 0.00061 -0.00006 D115 -0.00183 -0.00002 -0.00000 -0.00077 -0.00078 -0.00261 D116 3.13804 0.00002 -0.00003 0.00083 0.00080 3.13884 D117 -0.00009 0.00005 0.00001 0.00135 0.00136 0.00126 D118 3.14117 0.00007 0.00003 0.00189 0.00192 -3.14009 D119 -3.13994 0.00000 0.00004 -0.00028 -0.00024 -3.14018 D120 0.00132 0.00003 0.00006 0.00026 0.00032 0.00164 D121 3.13111 0.00014 0.00005 0.00359 0.00365 3.13475 D122 0.00162 0.00001 -0.00002 0.00057 0.00056 0.00217 D123 -0.01016 0.00012 0.00003 0.00306 0.00309 -0.00707 D124 -3.13965 -0.00002 -0.00004 0.00004 0.00000 -3.13965 Item Value Threshold Converged? Maximum Force 0.001671 0.000002 NO RMS Force 0.000326 0.000001 NO Maximum Displacement 0.150042 0.000006 NO RMS Displacement 0.034899 0.000004 NO Predicted change in Energy=-7.240456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001562 7.941322 6.665189 2 9 0 -2.054828 10.769795 2.855244 3 9 0 2.411438 9.590590 0.003689 4 8 0 1.059043 8.366863 4.436329 5 7 0 1.116508 11.098160 5.114569 6 7 0 2.120003 10.791312 5.963003 7 7 0 2.780468 12.380308 4.494604 8 7 0 -0.522791 7.357366 6.467855 9 7 0 3.801126 4.349317 11.971735 10 6 0 3.091235 11.587632 5.552829 11 6 0 1.530413 12.037312 4.243504 12 6 0 -0.121751 10.362405 5.144976 13 6 0 -0.078049 9.146276 4.176723 14 6 0 -1.378643 8.295037 4.347142 15 6 0 -1.361470 7.073063 3.421787 16 6 0 -1.511006 7.849850 5.775800 17 6 0 -2.211279 7.276240 8.035255 18 6 0 -0.891099 7.034357 7.753825 19 6 0 3.007906 4.809418 11.256515 20 6 0 0.108323 6.470943 8.668047 21 6 0 -0.104732 6.447822 10.054468 22 6 0 0.841086 5.901215 10.907072 23 6 0 2.028920 5.372507 10.380312 24 6 0 2.257794 5.399709 8.997556 25 6 0 1.302688 5.945301 8.153402 26 6 0 0.043237 9.657063 2.749822 27 6 0 1.179746 9.370661 1.993694 28 6 0 1.304916 9.880264 0.708914 29 6 0 0.328519 10.680075 0.130730 30 6 0 -0.811569 10.971139 0.873943 31 6 0 -0.933828 10.459047 2.156516 32 1 0 4.056512 11.601334 6.040297 33 1 0 0.894439 12.434763 3.465403 34 1 0 0.900897 7.930318 5.295450 35 1 0 -2.236622 8.926303 4.100202 36 1 0 -2.754577 7.078860 8.948705 37 1 0 -1.008627 6.878018 10.474572 38 1 0 0.673740 5.888081 11.979217 39 1 0 3.179157 4.991298 8.594871 40 1 0 1.471401 5.962694 7.082030 41 1 0 1.964440 8.758216 2.420305 42 1 0 0.462227 11.062629 -0.875443 43 1 0 -1.607344 11.589720 0.472373 44 1 0 -0.945950 11.029825 4.890378 45 1 0 -0.255105 10.016368 6.171187 46 1 0 -0.478770 6.463148 3.626152 47 1 0 -2.254908 6.462070 3.574128 48 1 0 -1.331029 7.386999 2.375083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838620 0.000000 3 F 8.740494 5.428575 0.000000 4 O 4.651603 4.239116 4.793202 0.000000 5 N 5.415584 3.907652 5.483676 2.814835 0.000000 6 N 5.903044 5.204598 6.086057 3.055212 1.349443 7 N 7.605780 5.353628 5.299719 4.367429 2.190210 8 N 2.554261 5.200266 7.441937 2.765570 4.302583 9 N 9.345507 12.594648 13.139113 8.968948 9.988733 10 C 7.187147 5.867519 5.936603 3.968592 2.081153 11 C 6.571186 4.048187 4.973800 3.705612 1.346134 12 C 4.057831 3.024173 5.783215 2.424591 1.440676 13 C 4.023842 2.879197 4.879464 1.402804 2.473130 14 C 2.851723 2.967729 5.908363 2.440374 3.830434 15 C 3.736767 3.803623 5.679452 2.926107 5.020687 16 C 1.738142 4.165510 7.192566 2.943915 4.229962 17 C 1.715798 6.249954 9.551533 4.983647 5.849073 18 C 2.542001 6.269279 8.803732 4.072396 5.245060 19 C 8.185524 11.477750 12.240975 7.935264 8.991617 20 C 3.980558 7.546392 9.492504 4.733478 5.920708 21 C 4.702061 8.620392 10.827108 6.049840 6.893452 22 C 6.076311 9.844863 11.617282 6.928018 7.786988 23 C 6.760673 10.120986 11.207713 6.725902 7.832219 24 C 6.289718 9.228463 9.923544 5.571875 6.989454 25 C 4.972469 7.913226 8.996404 4.442967 5.985076 26 C 5.248301 2.377217 3.626850 2.353887 2.969966 27 C 6.430335 3.627991 2.350650 2.643605 3.567649 28 C 7.601477 4.084835 1.343743 4.030442 4.574775 29 C 7.828752 3.620962 2.354075 4.941943 5.063040 30 C 6.893068 2.347719 3.612621 4.792915 4.660099 31 C 5.562606 1.356992 4.071816 3.680532 3.655464 32 H 7.975123 6.941505 6.571910 4.692476 3.123104 33 H 6.753403 3.441306 4.730124 4.185403 2.134378 34 H 4.135878 4.770068 5.748128 0.976561 3.180320 35 H 2.852100 2.231913 6.231144 3.359667 4.121818 36 H 2.453424 7.158416 10.630607 6.046832 6.770574 37 H 4.428748 8.619433 11.344350 6.553800 7.145309 38 H 6.779568 10.701547 12.654701 7.949087 8.629274 39 H 7.115307 9.681371 9.775034 5.760451 7.325353 40 H 4.908780 7.308093 8.009258 3.598583 5.510886 41 H 6.583884 4.515544 2.594743 2.244383 3.667886 42 H 8.865749 4.509916 2.595996 5.986507 6.025744 43 H 7.321586 2.559413 4.512959 5.762758 5.404719 44 H 4.112705 2.332166 6.101080 3.364152 2.075732 45 H 3.477481 3.847355 6.732739 2.730857 2.041578 46 H 4.217253 4.650320 5.590746 2.577865 5.122855 47 H 3.507183 4.371878 6.656610 3.918405 5.935717 48 H 4.637128 3.492528 4.948271 3.304741 5.221871 6 7 8 9 10 6 N 0.000000 7 N 2.262148 0.000000 8 N 4.362479 6.327336 0.000000 9 N 8.968296 11.020256 7.618223 0.000000 10 C 1.321234 1.358216 5.638581 9.700490 0.000000 11 C 2.203816 1.320353 5.573623 11.134943 2.086314 12 C 2.424581 3.594133 3.307733 9.907110 3.462774 13 C 3.275419 4.327947 2.940626 9.940877 4.230631 14 C 4.591614 5.831756 2.471666 10.026621 5.681080 15 C 5.692435 6.817143 3.172183 10.352430 6.689488 16 C 4.676694 6.370499 1.303092 8.880433 5.933072 17 C 5.950627 7.969018 2.305280 7.759624 7.270983 18 C 5.136973 7.258245 1.376120 6.856908 6.437055 19 C 8.036959 10.153499 6.472181 1.162940 8.859072 20 C 5.479937 7.712235 2.454566 5.390032 6.691999 21 C 6.368315 8.627332 3.723685 4.830670 7.542984 22 C 7.070537 9.319849 4.866948 3.507668 8.128125 23 C 6.991735 9.182355 5.075255 2.592347 7.941088 24 C 6.188448 8.323372 4.238332 3.511544 7.130999 25 C 5.380490 7.548506 2.857861 4.834152 6.465120 26 C 3.990490 4.237069 4.408261 11.284396 4.568833 27 C 4.319461 4.227864 5.193275 11.473745 4.608274 28 C 5.394425 4.770631 6.547589 12.793497 5.437789 29 C 6.102229 5.286420 7.205850 13.868919 6.152675 30 C 5.875796 5.291282 6.665928 13.721752 6.124044 31 C 4.891382 4.791021 5.327008 12.493483 5.386072 32 H 2.100518 2.150409 6.258121 9.372242 1.081468 33 H 3.231245 2.149262 6.066565 12.090532 3.146568 34 H 3.180744 4.896586 1.931241 8.112193 4.270804 35 H 5.092000 6.103842 3.317312 10.925393 6.130159 36 H 6.816029 8.864597 3.348589 7.717925 8.126162 37 H 6.742140 8.966184 4.064430 5.636449 7.950653 38 H 7.894821 10.129499 5.828001 3.485455 8.923431 39 H 6.456679 8.459823 4.881280 3.493164 7.264528 40 H 4.998846 7.042314 2.509805 5.651533 6.049978 41 H 4.087589 4.253018 4.952914 10.679027 4.368977 42 H 7.041745 5.995658 8.283915 14.875039 6.964911 43 H 6.684129 6.004687 7.418550 14.625673 6.920092 44 H 3.256912 3.983294 4.019260 10.830953 4.129025 45 H 2.506994 4.196885 2.688858 9.067239 3.748230 46 H 5.563048 6.810992 2.979403 9.614288 6.535851 47 H 6.602189 7.824820 3.489333 10.566886 7.666021 48 H 6.030932 6.806608 4.171919 11.298772 6.877485 11 12 13 14 15 11 C 0.000000 12 C 2.519447 0.000000 13 C 3.309032 1.555118 0.000000 14 C 4.741094 2.547611 1.563712 0.000000 15 C 5.803618 3.914850 2.552511 1.532905 0.000000 16 C 5.397499 2.939540 2.508213 1.502257 2.483372 17 C 7.144609 4.716381 4.789152 3.915790 4.695481 18 C 6.573860 4.298126 4.232838 3.665038 4.357672 19 C 10.178790 8.830704 8.857478 8.895549 9.251946 20 C 7.251440 5.254373 5.231074 4.920224 5.481431 21 C 8.226992 6.279121 6.467631 6.132586 6.779585 22 C 9.084602 7.350579 7.528136 7.327364 7.890118 23 C 9.073507 7.545409 7.560765 7.520093 7.925131 24 C 8.196820 6.718106 6.537076 6.575176 6.854807 25 C 7.242358 5.530864 5.288351 5.215210 5.545969 26 C 3.179365 2.502297 1.520414 2.535407 3.016919 27 C 3.506514 3.550779 2.529429 3.638824 3.711629 28 C 4.146930 4.684707 3.804869 4.790734 4.727544 29 C 4.494614 5.044435 4.346021 5.136238 5.166978 30 C 4.239758 4.368996 3.844025 4.421109 4.689232 31 C 3.594290 3.098338 2.556748 3.111212 3.639873 32 H 3.130450 4.449093 5.157016 6.583258 7.531027 33 H 1.080682 2.854519 3.502264 4.804341 5.817118 34 H 4.286057 2.642631 1.920532 2.495719 3.060034 35 H 4.887685 2.761633 2.171101 1.093437 2.158850 36 H 8.067608 5.672900 5.848917 4.954459 5.699789 37 H 8.478871 6.429004 6.758245 6.300020 7.064299 38 H 9.919082 8.207267 8.488813 8.261615 8.875577 39 H 8.443877 7.186554 6.884277 7.052051 7.191094 40 H 6.705348 5.064362 4.580043 4.587176 4.759774 41 H 3.776891 3.788066 2.721646 3.886314 3.860620 42 H 5.319271 6.089071 5.430348 6.190618 6.140740 43 H 4.926184 5.054355 4.693759 5.091275 5.399972 44 H 2.750609 1.090675 2.193242 2.821594 4.240918 45 H 3.314853 1.091162 2.183185 2.748174 4.176876 46 H 5.957285 4.199820 2.768192 2.164582 1.092210 47 H 6.772004 4.714926 3.508105 2.173743 1.093046 48 H 5.770985 4.241191 2.812636 2.171593 1.093193 16 17 18 19 20 16 C 0.000000 17 C 2.434040 0.000000 18 C 2.227532 1.371344 0.000000 19 C 7.726774 6.610720 5.693982 0.000000 20 C 3.590084 2.535643 1.466998 4.227105 0.000000 21 C 4.717021 3.033320 2.501070 3.717231 1.402886 22 C 5.971555 4.410777 3.771928 2.451376 2.423791 23 C 6.314256 5.206033 4.264585 1.429411 2.797696 24 C 5.530529 4.941660 3.759584 2.452347 2.424117 25 C 4.146947 3.759431 2.481614 3.718509 1.402735 26 C 3.852043 6.219885 5.726397 10.229993 6.721680 27 C 4.884398 7.237825 6.551781 10.485559 7.355494 28 C 6.142095 8.533454 7.909010 11.826476 8.740887 29 C 6.577298 8.973193 8.537582 12.861836 9.521085 30 C 5.853192 8.178989 7.927002 12.663057 9.046879 31 C 4.498918 6.806006 6.562027 11.413394 7.706561 32 H 6.718694 7.872198 6.947828 8.627782 6.986714 33 H 5.669702 7.559060 7.123419 11.104687 7.953152 34 H 2.460587 4.197617 3.171372 7.050801 3.759302 35 H 2.119645 4.267082 4.328839 9.780932 5.691464 36 H 3.494026 1.080982 2.214106 6.609279 2.940158 37 H 4.824448 2.748676 2.727768 4.585094 2.162596 38 H 6.863238 5.079877 4.649366 2.670983 3.409292 39 H 6.173824 5.881405 4.631245 2.673342 3.409505 40 H 3.763289 4.024447 2.679772 4.595348 2.152149 41 H 4.915607 7.152660 6.290646 9.734497 6.907319 42 H 7.645562 10.044148 9.618874 13.884074 10.596557 43 H 6.490166 8.727431 8.618810 13.548829 9.813994 44 H 3.348955 5.057738 4.915903 9.739309 6.013791 45 H 2.535235 3.848333 3.435348 7.976223 4.351600 46 H 2.758522 4.806548 4.187360 8.550682 5.075967 47 H 2.706785 4.535023 4.433662 9.457671 5.615421 48 H 3.436786 5.729281 5.408212 10.215190 6.520145 21 22 23 24 25 21 C 0.000000 22 C 1.385744 0.000000 23 C 2.411421 1.402839 0.000000 24 C 2.792335 2.429984 1.401833 0.000000 25 C 2.418141 2.792439 2.411355 1.386540 0.000000 26 C 7.979911 9.015746 8.973557 7.878039 6.675483 27 C 8.670003 9.570791 9.329613 8.123098 7.049128 28 C 10.055254 10.956751 10.694858 9.470213 8.420472 29 C 10.797233 11.799567 11.666858 10.498808 9.366449 30 C 10.258755 11.362177 11.392283 10.317699 9.095035 31 C 8.896907 10.024788 10.113435 9.087528 7.831893 32 H 7.745205 8.155723 7.857807 7.102177 6.636224 33 H 8.958659 9.902955 9.948792 9.052924 8.016054 34 H 5.085010 5.967506 5.802641 4.685161 3.502801 35 H 6.792723 8.059585 8.382367 7.524673 6.151546 36 H 2.939829 4.260380 5.276645 5.286379 4.287057 37 H 1.085625 2.136033 3.391481 3.877690 3.405872 38 H 2.150346 1.085206 2.158432 3.411457 3.877591 39 H 3.877604 3.411861 2.157815 1.085294 2.150849 40 H 3.399254 3.877115 3.396735 2.145835 1.084715 41 H 8.240135 9.024942 8.650369 7.390930 6.420187 42 H 11.877745 12.869008 12.709210 11.522535 10.412178 43 H 10.977864 12.134119 12.249221 11.222044 9.966241 44 H 6.954870 8.105353 8.425821 7.670143 6.446401 45 H 5.276078 6.369044 6.670752 5.967961 4.788473 46 H 6.439206 7.420888 7.286746 6.121410 4.892622 47 H 6.827757 7.979462 8.115570 7.134891 5.821795 48 H 7.833186 8.928632 8.912413 7.790129 6.511830 26 27 28 29 30 26 C 0.000000 27 C 1.394780 0.000000 28 C 2.409763 1.387812 0.000000 29 C 2.826231 2.431006 1.388289 0.000000 30 C 2.444670 2.789392 2.386787 1.391720 0.000000 31 C 1.396368 2.382917 2.728097 2.397119 1.386427 32 H 5.542003 5.443040 6.241555 7.047669 7.126470 33 H 2.992026 3.411166 3.780501 3.810412 3.430499 34 H 3.193346 3.613024 5.000184 5.879041 5.632838 35 H 2.748689 4.038119 4.995334 5.041069 4.076872 36 H 7.273310 8.312847 9.603203 10.011539 9.172072 37 H 8.276550 9.106456 10.475401 11.101291 10.438609 38 H 9.989219 10.587496 11.973122 12.785501 12.303282 39 H 8.109745 8.170189 9.465890 10.589146 10.549745 40 H 5.869927 6.131106 7.482758 8.478233 8.296795 41 H 2.146516 1.082973 2.150075 3.407629 3.872272 42 H 3.910717 3.407277 2.149022 1.084716 2.165935 43 H 3.412676 3.873824 3.385181 2.166042 1.084970 44 H 2.728543 3.957548 4.885952 4.939721 4.019111 45 H 3.453093 4.463988 5.682307 6.104773 5.411288 46 H 3.352841 3.724141 4.834097 5.536440 5.292202 47 H 4.021061 4.770170 5.706649 6.026827 5.450314 48 H 2.679968 3.222478 3.992580 4.316894 3.920373 31 32 33 34 35 31 C 0.000000 32 H 6.425890 0.000000 33 H 2.993192 4.162138 0.000000 34 H 4.428724 4.897863 4.862010 0.000000 35 H 2.797230 7.107974 4.745082 3.502089 0.000000 36 H 7.802219 8.677704 8.489265 5.237723 5.214336 37 H 9.056457 8.223633 9.144809 5.619334 6.807057 38 H 10.952783 8.908152 10.742103 6.992501 8.931958 39 H 9.394963 7.140601 9.323977 4.971366 8.063310 40 H 7.089640 6.289854 7.436434 2.718250 5.605684 41 H 3.370811 5.056128 3.969148 3.175374 4.527607 42 H 3.392058 7.812589 4.573019 6.934243 6.050183 43 H 2.137378 7.942366 3.991396 6.553211 4.544330 44 H 2.792836 5.164645 2.718719 3.630685 2.591335 45 H 4.095634 4.595573 3.806751 2.540642 3.066534 46 H 4.281836 7.266212 6.129579 2.615841 3.062989 47 H 4.441925 8.504590 6.753019 3.883015 2.519827 48 H 3.105322 7.760156 5.623294 3.715540 2.483061 36 37 38 39 40 36 H 0.000000 37 H 2.327434 0.000000 38 H 4.728141 2.464608 0.000000 39 H 6.300183 4.962915 4.305245 0.000000 40 H 4.752808 4.300895 4.962285 2.479663 0.000000 41 H 8.228570 8.788941 10.063616 7.334198 5.457994 42 H 11.078453 12.185943 13.858678 11.572796 9.505216 43 H 9.670171 11.072605 13.042987 11.507595 9.210301 44 H 5.945694 6.958782 8.905760 8.197779 6.026834 45 H 4.752990 5.379234 7.186008 6.551315 4.499191 46 H 5.821337 6.881404 8.451785 6.343101 3.999588 47 H 5.432879 7.024412 8.919191 7.543215 5.141997 48 H 6.733048 8.121867 9.924981 8.047789 5.660177 41 42 43 44 45 41 H 0.000000 42 H 4.292892 0.000000 43 H 4.956763 2.525382 0.000000 44 H 4.442053 5.935379 4.502188 0.000000 45 H 4.536347 7.159904 6.064691 1.773368 0.000000 46 H 3.562398 6.504234 6.123867 4.761414 4.376369 47 H 4.940292 6.953175 6.027687 4.930544 4.834972 48 H 3.569650 5.224169 4.621637 4.443554 4.741476 46 47 48 46 H 0.000000 47 H 1.776900 0.000000 48 H 1.773420 1.773909 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2349808 0.0740148 0.0659056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.7095698914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.6552039766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.005225 0.003678 -0.003784 Rot= 1.000000 -0.000045 0.000210 -0.000081 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2364 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2364 855. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25163982 A.U. after 10 cycles NFock= 10 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 -0.000063525 0.000323880 -0.000118716 2 9 -0.000034976 0.000641086 0.000073586 3 9 -0.000305537 0.000059529 0.000146657 4 8 -0.000614414 -0.000577732 0.000959177 5 7 0.000727724 -0.000272744 0.000646134 6 7 -0.000294223 -0.000840275 0.000629456 7 7 -0.000302714 0.000397467 -0.000480391 8 7 0.000172484 -0.000045543 -0.000748555 9 7 -0.000121678 0.000119193 -0.000197930 10 6 -0.001545219 0.000088639 -0.000808640 11 6 0.000987220 0.000436460 0.000233287 12 6 0.000748809 0.000070460 -0.000178251 13 6 -0.000529610 0.000064056 0.000064406 14 6 0.000101721 0.000003148 0.000336543 15 6 0.000073474 0.000045237 0.000110329 16 6 -0.000078992 -0.000440717 0.000069120 17 6 -0.000022207 -0.000058794 -0.000156887 18 6 0.000393872 -0.000088815 -0.000100058 19 6 0.000242451 -0.000241811 0.000436614 20 6 0.000172513 -0.000044972 0.000016695 21 6 0.000177989 -0.000128176 -0.000380404 22 6 0.000223210 -0.000078000 -0.000332330 23 6 0.000006450 0.000042189 -0.000021752 24 6 -0.000319520 0.000091370 0.000295960 25 6 -0.000344137 0.000131431 0.000152336 26 6 -0.000167438 -0.000549356 -0.000204542 27 6 -0.000023394 0.000058997 0.000184770 28 6 0.000213785 0.000037149 -0.000084055 29 6 0.000134361 -0.000088316 -0.000033380 30 6 -0.000011156 -0.000039613 0.000106151 31 6 0.000090840 -0.000021075 -0.000095377 32 1 -0.000157666 -0.000024825 -0.000067001 33 1 0.000131323 0.000050363 -0.000166888 34 1 0.000208169 0.000766677 -0.000007821 35 1 0.000134175 -0.000155351 0.000115333 36 1 0.000041533 -0.000008384 -0.000068590 37 1 -0.000057651 0.000068523 -0.000053707 38 1 0.000140538 -0.000055780 0.000006147 39 1 0.000006181 0.000011198 0.000131907 40 1 -0.000087993 0.000069821 0.000021602 41 1 0.000029572 0.000019039 0.000037096 42 1 0.000043723 -0.000021039 0.000048032 43 1 -0.000038590 -0.000006565 0.000032341 44 1 -0.000213563 0.000225228 -0.000393996 45 1 0.000170331 0.000027053 -0.000035495 46 1 -0.000076413 -0.000016720 -0.000123817 47 1 -0.000077090 -0.000089727 -0.000011957 48 1 0.000115257 0.000046136 0.000016859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545219 RMS 0.000312979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548448 RMS 0.000316197 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= 4.16D-05 DEPred=-7.24D-05 R=-5.74D-01 Trust test=-5.74D-01 RLast= 9.92D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00202 0.00327 0.00355 0.00653 0.00819 Eigenvalues --- 0.01137 0.01203 0.01279 0.01477 0.01619 Eigenvalues --- 0.01693 0.01705 0.01729 0.01802 0.01813 Eigenvalues --- 0.02012 0.02060 0.02067 0.02127 0.02135 Eigenvalues --- 0.02168 0.02169 0.02174 0.02178 0.02198 Eigenvalues --- 0.02201 0.02204 0.02216 0.02226 0.02231 Eigenvalues --- 0.02243 0.02244 0.02272 0.02359 0.02447 Eigenvalues --- 0.02460 0.02516 0.02558 0.04331 0.04517 Eigenvalues --- 0.04833 0.05403 0.05540 0.05592 0.05634 Eigenvalues --- 0.05844 0.06593 0.07351 0.09385 0.12464 Eigenvalues --- 0.14694 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16067 0.16396 Eigenvalues --- 0.17450 0.17562 0.19838 0.21832 0.22026 Eigenvalues --- 0.22381 0.22722 0.23302 0.23497 0.23721 Eigenvalues --- 0.23741 0.24385 0.24625 0.24861 0.24961 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.26089 0.27192 0.28661 0.29159 0.29650 Eigenvalues --- 0.30671 0.31766 0.33265 0.34201 0.34439 Eigenvalues --- 0.34448 0.34540 0.34582 0.34770 0.35279 Eigenvalues --- 0.35358 0.35360 0.35391 0.35423 0.35439 Eigenvalues --- 0.35632 0.35836 0.35881 0.35902 0.36086 Eigenvalues --- 0.36878 0.38902 0.41009 0.41558 0.42317 Eigenvalues --- 0.42977 0.42999 0.44406 0.45339 0.45672 Eigenvalues --- 0.46557 0.46669 0.46842 0.46864 0.47504 Eigenvalues --- 0.47735 0.47881 0.48089 0.49247 0.51579 Eigenvalues --- 0.52256 0.53384 0.54262 0.55795 0.59215 Eigenvalues --- 0.62227 0.64125 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.94359749D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34350 0.34434 0.31217 Iteration 1 RMS(Cart)= 0.05933257 RMS(Int)= 0.00033154 Iteration 2 RMS(Cart)= 0.00099488 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28461 -0.00027 0.00092 -0.00217 -0.00124 3.28337 R2 3.24239 0.00019 0.00061 -0.00093 -0.00033 3.24206 R3 2.56434 0.00021 0.00081 -0.00142 -0.00061 2.56374 R4 2.53931 -0.00034 -0.00207 0.00382 0.00175 2.54106 R5 2.65091 -0.00026 -0.00182 0.00334 0.00152 2.65244 R6 1.84543 -0.00038 -0.00165 0.00313 0.00148 1.84692 R7 2.55008 -0.00083 -0.00049 0.00036 -0.00013 2.54995 R8 2.54382 0.00063 0.00159 -0.00260 -0.00101 2.54282 R9 2.72248 -0.00047 -0.00220 0.00390 0.00170 2.72419 R10 2.49677 -0.00006 -0.00018 0.00029 0.00012 2.49689 R11 2.56666 -0.00004 -0.00028 0.00049 0.00021 2.56687 R12 2.49511 -0.00125 -0.00205 0.00318 0.00113 2.49623 R13 2.46249 -0.00026 -0.00067 0.00126 0.00059 2.46307 R14 2.60049 -0.00025 -0.00043 0.00069 0.00026 2.60075 R15 2.19764 -0.00025 -0.00029 0.00049 0.00020 2.19784 R16 2.04368 -0.00017 -0.00024 0.00028 0.00003 2.04371 R17 2.04219 0.00006 0.00026 -0.00046 -0.00020 2.04199 R18 2.93875 -0.00028 -0.00026 0.00026 0.00000 2.93875 R19 2.06108 0.00039 0.00068 -0.00095 -0.00027 2.06080 R20 2.06200 -0.00006 0.00046 -0.00098 -0.00051 2.06148 R21 2.95499 -0.00042 -0.00063 0.00126 0.00063 2.95562 R22 2.87317 -0.00017 0.00002 -0.00048 -0.00046 2.87271 R23 2.89677 0.00001 -0.00007 0.00017 0.00010 2.89687 R24 2.83885 -0.00094 -0.00104 0.00150 0.00045 2.83931 R25 2.06630 -0.00022 0.00031 -0.00072 -0.00041 2.06589 R26 2.06398 -0.00008 -0.00015 0.00020 0.00006 2.06403 R27 2.06556 0.00011 0.00024 -0.00033 -0.00009 2.06547 R28 2.06584 -0.00000 -0.00001 0.00001 -0.00000 2.06583 R29 2.59146 0.00025 0.00010 -0.00010 -0.00000 2.59146 R30 2.04276 -0.00008 -0.00014 0.00018 0.00004 2.04280 R31 2.77222 0.00008 -0.00011 0.00032 0.00021 2.77243 R32 2.70120 0.00028 0.00054 -0.00079 -0.00025 2.70094 R33 2.65107 -0.00034 -0.00072 0.00112 0.00040 2.65147 R34 2.65078 -0.00049 -0.00081 0.00118 0.00037 2.65115 R35 2.61868 0.00016 -0.00004 0.00021 0.00017 2.61884 R36 2.05153 0.00005 0.00026 -0.00045 -0.00019 2.05134 R37 2.65098 -0.00042 -0.00056 0.00073 0.00017 2.65115 R38 2.05074 -0.00001 0.00010 -0.00021 -0.00011 2.05063 R39 2.64908 -0.00029 -0.00048 0.00069 0.00021 2.64929 R40 2.62018 0.00020 0.00002 0.00013 0.00014 2.62032 R41 2.05091 -0.00005 0.00005 -0.00015 -0.00010 2.05081 R42 2.04981 -0.00003 0.00006 -0.00016 -0.00010 2.04972 R43 2.63575 -0.00017 -0.00021 0.00020 -0.00001 2.63574 R44 2.63875 0.00027 0.00002 0.00011 0.00013 2.63888 R45 2.62258 -0.00013 0.00017 -0.00044 -0.00027 2.62231 R46 2.04652 0.00002 -0.00000 0.00004 0.00004 2.04656 R47 2.62349 -0.00019 0.00011 -0.00035 -0.00024 2.62325 R48 2.62997 0.00007 -0.00000 0.00008 0.00008 2.63005 R49 2.04982 -0.00005 -0.00003 0.00001 -0.00002 2.04979 R50 2.61997 -0.00009 -0.00018 0.00028 0.00010 2.62007 R51 2.05030 0.00001 0.00007 -0.00011 -0.00005 2.05025 A1 1.56400 -0.00049 -0.00079 0.00108 0.00029 1.56429 A2 1.85450 -0.00029 0.00264 -0.00557 -0.00293 1.85157 A3 1.91435 0.00055 0.00028 0.00040 0.00068 1.91503 A4 2.10570 -0.00036 -0.00214 0.00351 0.00137 2.10706 A5 2.25781 -0.00019 0.00155 -0.00323 -0.00167 2.25614 A6 1.78688 -0.00117 -0.00144 0.00083 -0.00061 1.78627 A7 1.78563 -0.00074 -0.00065 -0.00019 -0.00083 1.78480 A8 1.96279 -0.00019 0.00004 -0.00004 -0.00000 1.96279 A9 2.01024 0.00122 0.00162 -0.00095 0.00067 2.01091 A10 2.12213 -0.00063 -0.00072 0.00024 -0.00048 2.12165 A11 2.15079 -0.00059 -0.00090 0.00071 -0.00019 2.15060 A12 1.92760 0.00014 0.00017 -0.00007 0.00010 1.92770 A13 2.14307 0.00011 0.00014 0.00009 0.00024 2.14331 A14 2.21249 -0.00026 -0.00030 -0.00005 -0.00035 2.21213 A15 1.94130 0.00035 -0.00046 0.00162 0.00116 1.94246 A16 1.90928 -0.00010 0.00161 -0.00344 -0.00183 1.90745 A17 1.86173 -0.00017 -0.00112 0.00154 0.00042 1.86216 A18 1.93311 -0.00024 -0.00138 0.00227 0.00089 1.93400 A19 1.91877 -0.00001 0.00053 -0.00110 -0.00056 1.91821 A20 1.89784 0.00018 0.00087 -0.00101 -0.00014 1.89770 A21 1.91990 -0.00018 0.00069 -0.00215 -0.00147 1.91843 A22 1.93004 -0.00066 -0.00200 0.00370 0.00171 1.93174 A23 1.87096 0.00046 -0.00038 0.00070 0.00032 1.87128 A24 1.91185 0.00081 0.00119 -0.00056 0.00063 1.91248 A25 1.90059 -0.00061 -0.00082 0.00100 0.00018 1.90077 A26 1.92998 0.00015 0.00130 -0.00272 -0.00142 1.92856 A27 1.93783 0.00033 -0.00090 0.00138 0.00049 1.93832 A28 1.91585 -0.00046 -0.00228 0.00459 0.00231 1.91816 A29 1.88993 0.00006 0.00106 -0.00202 -0.00096 1.88897 A30 1.91648 -0.00034 -0.00051 -0.00049 -0.00099 1.91548 A31 1.90994 -0.00016 0.00122 -0.00275 -0.00152 1.90842 A32 1.89307 0.00059 0.00148 -0.00081 0.00067 1.89374 A33 1.91905 0.00017 -0.00119 0.00257 0.00138 1.92043 A34 1.93083 0.00006 0.00117 -0.00199 -0.00081 1.93002 A35 1.92770 -0.00012 -0.00022 0.00009 -0.00014 1.92757 A36 1.89902 -0.00008 0.00043 -0.00085 -0.00042 1.89861 A37 1.89338 -0.00008 -0.00068 0.00099 0.00031 1.89369 A38 1.89308 0.00004 0.00048 -0.00082 -0.00034 1.89274 A39 1.98065 0.00063 0.00049 -0.00053 -0.00004 1.98061 A40 2.14908 0.00092 -0.00063 0.00205 0.00141 2.15049 A41 2.15346 -0.00155 0.00013 -0.00153 -0.00140 2.15206 A42 1.92613 0.00028 0.00034 -0.00020 0.00014 1.92627 A43 2.11068 -0.00013 0.00062 -0.00139 -0.00077 2.10991 A44 2.24600 -0.00015 -0.00096 0.00161 0.00065 2.24664 A45 1.99110 -0.00023 -0.00008 -0.00032 -0.00040 1.99070 A46 2.08309 0.00021 -0.00011 0.00059 0.00049 2.08358 A47 2.20894 0.00002 0.00018 -0.00027 -0.00009 2.20885 A48 2.11618 0.00005 0.00060 -0.00111 -0.00051 2.11567 A49 2.08903 0.00015 -0.00002 0.00031 0.00030 2.08933 A50 2.07798 -0.00021 -0.00058 0.00080 0.00021 2.07819 A51 2.10702 0.00014 0.00034 -0.00045 -0.00011 2.10691 A52 2.09710 -0.00015 -0.00090 0.00144 0.00054 2.09765 A53 2.07887 0.00002 0.00054 -0.00096 -0.00042 2.07845 A54 2.08927 0.00014 0.00076 -0.00125 -0.00049 2.08878 A55 2.10294 0.00008 0.00082 -0.00135 -0.00053 2.10242 A56 2.09092 -0.00023 -0.00158 0.00260 0.00102 2.09194 A57 2.09233 0.00012 0.00058 -0.00092 -0.00035 2.09199 A58 2.09493 0.00022 0.00102 -0.00166 -0.00064 2.09429 A59 2.09592 -0.00034 -0.00160 0.00259 0.00099 2.09690 A60 2.08944 0.00022 0.00118 -0.00194 -0.00076 2.08869 A61 2.09127 -0.00024 -0.00159 0.00263 0.00104 2.09231 A62 2.10247 0.00001 0.00041 -0.00069 -0.00028 2.10219 A63 2.10668 0.00005 -0.00011 0.00027 0.00017 2.10685 A64 2.08151 -0.00013 -0.00118 0.00205 0.00088 2.08238 A65 2.09497 0.00009 0.00129 -0.00233 -0.00104 2.09393 A66 2.09993 -0.00070 -0.00091 0.00080 -0.00011 2.09982 A67 2.13636 0.00066 0.00039 -0.00007 0.00032 2.13667 A68 2.04625 0.00003 0.00038 -0.00058 -0.00019 2.04606 A69 2.09435 0.00005 0.00025 -0.00050 -0.00025 2.09410 A70 2.08630 -0.00004 -0.00084 0.00154 0.00071 2.08701 A71 2.10248 -0.00001 0.00057 -0.00102 -0.00045 2.10204 A72 2.07256 0.00002 0.00085 -0.00160 -0.00076 2.07180 A73 2.07690 -0.00004 -0.00005 0.00005 -0.00000 2.07689 A74 2.13373 0.00002 -0.00080 0.00156 0.00076 2.13449 A75 2.06488 0.00001 0.00058 -0.00113 -0.00055 2.06433 A76 2.09764 -0.00005 -0.00121 0.00225 0.00104 2.09867 A77 2.12067 0.00004 0.00062 -0.00111 -0.00049 2.12018 A78 2.08175 0.00006 0.00001 0.00005 0.00006 2.08182 A79 2.12049 0.00002 0.00070 -0.00129 -0.00059 2.11990 A80 2.08094 -0.00008 -0.00072 0.00124 0.00052 2.08146 A81 2.08377 0.00046 0.00072 -0.00090 -0.00018 2.08359 A82 2.05398 -0.00030 -0.00031 0.00031 -0.00000 2.05398 A83 2.14540 -0.00017 -0.00043 0.00059 0.00017 2.14556 A84 3.13873 0.00013 0.00122 -0.00075 0.00048 3.13921 A85 3.14480 -0.00006 -0.00106 0.00193 0.00087 3.14566 D1 0.00209 -0.00006 -0.00239 0.00481 0.00242 0.00452 D2 -3.14055 -0.00013 0.00125 -0.00606 -0.00482 3.13782 D3 0.00619 0.00006 0.00175 -0.00315 -0.00141 0.00478 D4 -3.10840 0.00002 0.00205 -0.00389 -0.00183 -3.11024 D5 1.23360 -0.00006 -0.02062 0.03311 0.01248 1.24608 D6 -0.88045 -0.00053 -0.02127 0.03282 0.01155 -0.86890 D7 -2.98561 -0.00061 -0.02145 0.03353 0.01209 -2.97352 D8 0.01032 0.00004 0.00098 -0.00148 -0.00050 0.00981 D9 3.05112 0.00006 -0.00178 0.00477 0.00299 3.05411 D10 -0.01270 -0.00006 -0.00107 0.00146 0.00040 -0.01230 D11 3.13620 -0.00007 -0.00322 0.00561 0.00240 3.13860 D12 -3.04209 -0.00007 0.00231 -0.00603 -0.00372 -3.04581 D13 0.10681 -0.00008 0.00016 -0.00189 -0.00172 0.10508 D14 -1.58098 -0.00008 -0.00335 0.00672 0.00337 -1.57762 D15 2.56114 0.00006 -0.00241 0.00513 0.00273 2.56387 D16 0.51131 -0.00000 -0.00366 0.00726 0.00360 0.51492 D17 1.43777 -0.00002 -0.00688 0.01469 0.00781 1.44558 D18 -0.70330 0.00012 -0.00593 0.01311 0.00717 -0.69612 D19 -2.75313 0.00006 -0.00718 0.01524 0.00805 -2.74507 D20 -0.00500 -0.00003 -0.00064 0.00111 0.00046 -0.00453 D21 3.12846 -0.00000 -0.00036 0.00074 0.00038 3.12884 D22 -0.00226 -0.00000 0.00004 -0.00027 -0.00023 -0.00249 D23 -3.13557 -0.00003 -0.00026 0.00011 -0.00015 -3.13571 D24 0.00884 0.00003 0.00060 -0.00072 -0.00011 0.00873 D25 -3.14042 0.00004 0.00286 -0.00507 -0.00221 3.14056 D26 -0.00985 0.00005 0.00234 -0.00508 -0.00274 -0.01259 D27 3.13279 0.00012 -0.00131 0.00583 0.00451 3.13730 D28 0.01497 -0.00000 -0.00096 0.00260 0.00163 0.01660 D29 -3.13801 -0.00002 -0.00155 0.00327 0.00171 -3.13630 D30 0.91678 0.00019 -0.01098 0.01567 0.00469 0.92148 D31 3.04169 -0.00022 -0.01224 0.01852 0.00628 3.04797 D32 -1.12884 0.00008 -0.01043 0.01547 0.00504 -1.12380 D33 3.04406 0.00013 -0.01020 0.01398 0.00378 3.04784 D34 -1.11421 -0.00028 -0.01146 0.01683 0.00536 -1.10885 D35 0.99844 0.00003 -0.00965 0.01377 0.00412 1.00256 D36 -1.14133 0.00019 -0.00965 0.01346 0.00381 -1.13752 D37 0.98359 -0.00022 -0.01091 0.01631 0.00540 0.98898 D38 3.09624 0.00009 -0.00910 0.01325 0.00416 3.10040 D39 -1.00772 -0.00044 -0.01157 -0.03390 -0.04547 -1.05319 D40 1.11455 -0.00096 -0.01432 -0.03053 -0.04484 1.06970 D41 -3.10489 -0.00048 -0.01321 -0.03008 -0.04328 3.13501 D42 -3.12653 -0.00033 -0.01192 -0.03323 -0.04516 3.11150 D43 -1.00426 -0.00085 -0.01467 -0.02986 -0.04453 -1.04879 D44 1.05949 -0.00036 -0.01356 -0.02941 -0.04297 1.01652 D45 1.06188 -0.00019 -0.01248 -0.03241 -0.04489 1.01699 D46 -3.09904 -0.00071 -0.01523 -0.02903 -0.04427 3.13988 D47 -1.03529 -0.00022 -0.01412 -0.02858 -0.04271 -1.07800 D48 -0.05257 0.00018 0.00650 0.00002 0.00652 -0.04605 D49 3.12857 0.00038 0.01056 -0.00447 0.00610 3.13467 D50 2.02391 -0.00011 0.00666 -0.00160 0.00506 2.02897 D51 -1.07814 0.00009 0.01072 -0.00609 0.00463 -1.07350 D52 -2.15776 0.00060 0.00841 -0.00333 0.00508 -2.15268 D53 1.02338 0.00080 0.01247 -0.00782 0.00465 1.02803 D54 1.00511 -0.00028 -0.00425 0.00887 0.00462 1.00973 D55 3.10310 -0.00022 -0.00374 0.00821 0.00447 3.10758 D56 -1.08389 -0.00021 -0.00251 0.00595 0.00344 -1.08045 D57 -1.11679 0.00031 -0.00046 0.00252 0.00207 -1.11473 D58 0.98120 0.00037 0.00006 0.00186 0.00192 0.98312 D59 3.07740 0.00038 0.00128 -0.00040 0.00089 3.07828 D60 3.09035 -0.00010 -0.00271 0.00548 0.00277 3.09312 D61 -1.09484 -0.00005 -0.00219 0.00481 0.00262 -1.09222 D62 1.00136 -0.00004 -0.00097 0.00256 0.00159 1.00294 D63 2.35308 -0.00004 -0.00480 0.00340 -0.00140 2.35168 D64 -0.78966 -0.00012 -0.00081 -0.00855 -0.00935 -0.79901 D65 -1.79510 -0.00015 -0.00773 0.00780 0.00007 -1.79503 D66 1.34534 -0.00023 -0.00374 -0.00415 -0.00788 1.33746 D67 0.29129 -0.00019 -0.00565 0.00368 -0.00197 0.28932 D68 -2.85146 -0.00027 -0.00165 -0.00826 -0.00992 -2.86137 D69 -0.01307 -0.00005 -0.00085 0.00107 0.00022 -0.01285 D70 3.14088 -0.00003 -0.00021 0.00034 0.00013 3.14101 D71 3.09885 -0.00001 -0.00116 0.00182 0.00066 3.09951 D72 -0.03038 0.00000 -0.00052 0.00108 0.00057 -0.02982 D73 2.85019 0.00002 -0.00058 0.00155 0.00097 2.85116 D74 -0.28986 0.00001 -0.00099 0.00216 0.00117 -0.28869 D75 -0.30435 0.00001 -0.00125 0.00231 0.00106 -0.30329 D76 2.83879 -0.00000 -0.00166 0.00292 0.00126 2.84005 D77 3.13062 -0.00001 -0.00094 0.00172 0.00078 3.13140 D78 -0.03213 -0.00002 -0.00212 0.00368 0.00156 -0.03057 D79 -0.01251 0.00000 -0.00053 0.00111 0.00058 -0.01193 D80 3.10792 -0.00001 -0.00171 0.00307 0.00136 3.10928 D81 -3.13415 0.00001 0.00099 -0.00175 -0.00076 -3.13491 D82 -0.00011 0.00002 0.00153 -0.00269 -0.00116 -0.00127 D83 0.00895 0.00000 0.00059 -0.00115 -0.00056 0.00839 D84 -3.14019 0.00001 0.00113 -0.00210 -0.00096 -3.14115 D85 0.00715 -0.00001 -0.00005 -0.00003 -0.00007 0.00707 D86 3.13828 -0.00001 -0.00036 0.00047 0.00011 3.13839 D87 -3.11350 0.00001 0.00115 -0.00200 -0.00086 -3.11436 D88 0.01763 0.00001 0.00083 -0.00150 -0.00067 0.01696 D89 3.14010 0.00000 0.00055 -0.00105 -0.00050 3.13960 D90 0.00188 0.00001 0.00057 -0.00103 -0.00046 0.00142 D91 0.00890 0.00001 0.00085 -0.00152 -0.00068 0.00822 D92 -3.12933 0.00001 0.00087 -0.00150 -0.00063 -3.12996 D93 3.13959 0.00000 -0.00049 0.00101 0.00052 3.14011 D94 0.00120 -0.00001 -0.00096 0.00169 0.00073 0.00193 D95 -0.00538 -0.00000 -0.00051 0.00099 0.00048 -0.00490 D96 3.13942 -0.00002 -0.00098 0.00167 0.00069 3.14011 D97 -0.00011 -0.00000 -0.00007 0.00011 0.00004 -0.00008 D98 -3.13410 -0.00001 -0.00061 0.00104 0.00043 -3.13367 D99 3.13825 0.00001 0.00040 -0.00057 -0.00017 3.13808 D100 0.00427 0.00000 -0.00014 0.00036 0.00022 0.00449 D101 -3.10126 0.00003 0.00155 -0.00177 -0.00022 -3.10148 D102 0.02946 0.00007 0.00019 0.00103 0.00122 0.03068 D103 0.00278 -0.00014 -0.00231 0.00250 0.00019 0.00297 D104 3.13350 -0.00010 -0.00367 0.00530 0.00163 3.13513 D105 -0.03342 0.00022 -0.00015 0.00206 0.00191 -0.03151 D106 3.09901 -0.00008 -0.00197 0.00241 0.00044 3.09945 D107 -3.13662 0.00043 0.00383 -0.00233 0.00150 -3.13512 D108 -0.00418 0.00013 0.00200 -0.00198 0.00002 -0.00416 D109 3.13944 0.00006 0.00115 -0.00138 -0.00023 3.13921 D110 0.00054 0.00005 0.00113 -0.00150 -0.00037 0.00017 D111 0.00882 0.00002 0.00253 -0.00423 -0.00169 0.00713 D112 -3.13008 0.00001 0.00251 -0.00434 -0.00183 -3.13192 D113 -3.14151 0.00005 0.00048 -0.00030 0.00018 -3.14133 D114 -0.00006 -0.00004 -0.00065 0.00077 0.00011 0.00006 D115 -0.00261 0.00006 0.00050 -0.00019 0.00032 -0.00229 D116 3.13884 -0.00003 -0.00063 0.00088 0.00025 3.13909 D117 0.00126 -0.00007 -0.00085 0.00076 -0.00010 0.00117 D118 -3.14009 -0.00014 -0.00115 0.00052 -0.00063 -3.14072 D119 -3.14018 0.00002 0.00030 -0.00033 -0.00003 -3.14022 D120 0.00164 -0.00005 0.00000 -0.00056 -0.00056 0.00108 D121 3.13475 -0.00031 -0.00221 0.00069 -0.00152 3.13323 D122 0.00217 -0.00002 -0.00042 0.00035 -0.00007 0.00210 D123 -0.00707 -0.00025 -0.00192 0.00092 -0.00101 -0.00807 D124 -3.13965 0.00004 -0.00013 0.00058 0.00045 -3.13920 Item Value Threshold Converged? Maximum Force 0.001548 0.000002 NO RMS Force 0.000316 0.000001 NO Maximum Displacement 0.230465 0.000006 NO RMS Displacement 0.059360 0.000004 NO Predicted change in Energy=-9.601213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997806 7.964451 6.704580 2 9 0 -2.040980 10.768874 2.807054 3 9 0 2.461041 9.494139 0.054524 4 8 0 1.048998 8.414099 4.505508 5 7 0 1.085840 11.168957 5.096111 6 7 0 2.083388 10.893220 5.961950 7 7 0 2.743563 12.451390 4.459810 8 7 0 -0.525421 7.364468 6.481688 9 7 0 3.815357 4.259428 11.918293 10 6 0 3.050963 11.688288 5.540661 11 6 0 1.498756 12.089618 4.205872 12 6 0 -0.148744 10.425638 5.133899 13 6 0 -0.087240 9.180909 4.203704 14 6 0 -1.389009 8.331626 4.377940 15 6 0 -1.383072 7.116459 3.443438 16 6 0 -1.514749 7.874938 5.803816 17 6 0 -2.202723 7.276795 8.060433 18 6 0 -0.886525 7.028235 7.766458 19 6 0 3.020239 4.734039 11.214584 20 6 0 0.115019 6.445919 8.666582 21 6 0 -0.089565 6.406640 10.054127 22 6 0 0.858169 5.843254 10.893728 23 6 0 2.039052 5.313813 10.352048 24 6 0 2.259680 5.356201 8.968223 25 6 0 1.302515 5.918612 8.137420 26 6 0 0.054738 9.648311 2.764157 27 6 0 1.200856 9.337046 2.032773 28 6 0 1.344488 9.807421 0.735183 29 6 0 0.378237 10.590798 0.119003 30 6 0 -0.771317 10.906271 0.837333 31 6 0 -0.912258 10.433652 2.133134 32 1 0 4.011253 11.723291 6.036874 33 1 0 0.866052 12.462540 3.413244 34 1 0 0.871259 7.995483 5.370595 35 1 0 -2.246270 8.967039 4.140267 36 1 0 -2.741429 7.073101 8.975240 37 1 0 -0.988114 6.836385 10.485741 38 1 0 0.696991 5.817761 11.966535 39 1 0 3.175295 4.946631 8.553920 40 1 0 1.464886 5.947323 7.065363 41 1 0 1.978046 8.735230 2.487379 42 1 0 0.526006 10.942567 -0.896382 43 1 0 -1.559654 11.514138 0.405910 44 1 0 -0.972738 11.081140 4.849985 45 1 0 -0.292783 10.109716 6.168060 46 1 0 -0.503447 6.498963 3.638230 47 1 0 -2.279530 6.510041 3.595976 48 1 0 -1.356674 7.438159 2.398986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896020 0.000000 3 F 8.738547 5.428588 0.000000 4 O 4.627604 4.240009 4.792872 0.000000 5 N 5.434352 3.895747 5.487604 2.817696 0.000000 6 N 5.911659 5.194154 6.082577 3.055688 1.349374 7 N 7.624626 5.334258 5.313351 4.378739 2.190333 8 N 2.553889 5.233530 7.400196 2.736020 4.357765 9 N 9.345009 12.636623 13.037845 8.936633 10.086328 10 C 7.197865 5.851992 5.938013 3.974886 2.080634 11 C 6.593907 4.028745 4.989609 3.715037 1.345601 12 C 4.079415 3.018704 5.786080 2.423995 1.441578 13 C 4.025611 2.879126 4.879298 1.403610 2.474842 14 C 2.852420 2.972024 5.904766 2.442736 3.832896 15 C 3.736510 3.765364 5.649364 2.954121 5.024897 16 C 1.737483 4.199091 7.175171 2.923883 4.256109 17 C 1.715624 6.310212 9.526904 4.950216 5.894979 18 C 2.541967 6.318294 8.761325 4.037408 5.307217 19 C 8.184899 11.520492 12.145708 7.901920 9.087672 20 C 3.980587 7.594099 9.432021 4.696870 5.999820 21 C 4.701500 8.680851 10.771736 6.009441 6.974464 22 C 6.075934 9.902580 11.549308 6.888760 7.875741 23 C 6.760166 10.165199 11.121700 6.691338 7.925666 24 C 6.290326 9.260276 9.829401 5.543673 7.082321 25 C 4.973052 7.944608 8.914022 4.413899 6.071460 26 C 5.261211 2.376875 3.627144 2.354600 2.968761 27 C 6.429507 3.627554 2.350790 2.643731 3.571157 28 C 7.608269 4.083924 1.344669 4.030386 4.575846 29 C 7.852719 3.620765 2.354759 4.942607 5.060293 30 C 6.930811 2.347492 3.613177 4.793743 4.653517 31 C 5.598623 1.356671 4.072156 3.681478 3.648602 32 H 7.981329 6.926195 6.569687 4.697956 3.122558 33 H 6.781968 3.418597 4.757772 4.197188 2.133941 34 H 4.092694 4.769127 5.747520 0.977346 3.192542 35 H 2.854065 2.250825 6.255391 3.361240 4.106706 36 H 2.452780 7.224672 10.606899 6.011997 6.817012 37 H 4.428157 8.691101 11.303567 6.511697 7.219458 38 H 6.778494 10.765970 12.590618 7.907705 8.717180 39 H 7.115791 9.702294 9.665905 5.738825 7.418868 40 H 4.910661 7.326094 7.919855 3.579218 5.593486 41 H 6.567952 4.515581 2.593841 2.244795 3.677573 42 H 8.891628 4.509437 2.597407 5.987244 6.022843 43 H 7.371689 2.559802 4.513298 5.763854 5.395903 44 H 4.153814 2.326417 6.107852 3.364400 2.075098 45 H 3.493875 3.845392 6.733336 2.727558 2.042465 46 H 4.215684 4.613784 5.531928 2.613427 5.143937 47 H 3.506372 4.337852 6.627197 3.941038 5.939832 48 H 4.637719 3.424684 4.929352 3.343225 5.211450 6 7 8 9 10 6 N 0.000000 7 N 2.262775 0.000000 8 N 4.419061 6.375815 0.000000 9 N 9.082122 11.130406 7.618419 0.000000 10 C 1.321295 1.358329 5.689593 9.820715 0.000000 11 C 2.203854 1.320949 5.621714 11.232094 2.086162 12 C 2.426255 3.594928 3.365885 9.988205 3.463793 13 C 3.276441 4.333023 2.946298 9.948172 4.233524 14 C 4.596563 5.835864 2.471221 10.026223 5.686163 15 C 5.711670 6.820822 3.166707 10.344538 6.705269 16 C 4.699108 6.394019 1.303403 8.880809 5.954545 17 C 5.987729 8.012906 2.305096 7.759180 7.308333 18 C 5.197570 7.315878 1.376257 6.856509 6.494157 19 C 8.148826 10.259680 6.472339 1.163045 8.975296 20 C 5.564890 7.789214 2.455129 5.389515 6.773004 21 C 6.449576 8.709879 3.724208 4.830533 7.624309 22 C 7.164199 9.413685 4.867701 3.507592 8.223630 23 C 7.099627 9.282230 5.075568 2.592318 8.050300 24 C 6.302962 8.420311 4.239431 3.510834 7.243593 25 C 5.485358 7.634043 2.858898 4.833453 6.564250 26 C 3.986365 4.238192 4.401427 11.268564 4.565944 27 C 4.317288 4.239055 5.163714 11.416712 4.610478 28 C 5.389251 4.777114 6.518197 12.725854 5.435285 29 C 6.094180 5.281966 7.190936 13.824735 6.143478 30 C 5.866107 5.278647 6.668101 13.711519 6.110864 31 C 4.883127 4.780137 5.336615 12.498829 5.375171 32 H 2.100309 2.150418 6.307029 9.504668 1.081485 33 H 3.231188 2.149528 6.110801 12.178887 3.146300 34 H 3.196223 4.918349 1.892993 8.093094 4.291485 35 H 5.076873 6.094361 3.318404 10.927150 6.117759 36 H 6.852158 8.910681 3.348640 7.718145 8.163828 37 H 6.808577 9.042430 4.065145 5.636155 8.019284 38 H 7.983572 10.224696 5.828391 3.486393 9.016437 39 H 6.578183 8.559763 4.882149 3.492984 7.385467 40 H 5.105091 7.122275 2.512031 5.650189 6.148092 41 H 4.091536 4.276253 4.909261 10.599559 4.381122 42 H 7.033107 5.990234 8.267056 14.822283 6.954641 43 H 6.672846 5.985835 7.429972 14.630671 6.903172 44 H 3.257558 3.980039 4.083650 10.928064 4.127448 45 H 2.510487 4.197732 2.772881 9.174305 3.750487 46 H 5.603649 6.830040 2.972345 9.603490 6.571314 47 H 6.621566 7.827981 3.483428 10.558118 7.681809 48 H 6.038724 6.796427 4.167117 11.290325 6.881931 11 12 13 14 15 11 C 0.000000 12 C 2.518793 0.000000 13 C 3.313001 1.555120 0.000000 14 C 4.742499 2.548454 1.564047 0.000000 15 C 5.798151 3.915596 2.553260 1.532958 0.000000 16 C 5.422007 2.969988 2.510716 1.502497 2.482743 17 C 7.191790 4.764309 4.793253 3.916064 4.691927 18 C 6.632114 4.360852 4.238641 3.665157 4.352338 19 C 10.273339 8.911312 8.864735 8.895157 9.244230 20 C 7.325572 5.328000 5.238164 4.920411 5.474955 21 C 8.307892 6.353305 6.474876 6.132962 6.773345 22 C 9.173594 7.428845 7.535924 7.327844 7.883593 23 C 9.164001 7.625370 7.568202 7.519891 7.917661 24 C 8.282384 6.797185 6.545003 6.575468 6.847729 25 C 7.319623 5.607189 5.296047 5.215422 5.539014 26 C 3.181778 2.502263 1.520171 2.534238 2.989815 27 C 3.519624 3.552948 2.529133 3.635668 3.687502 28 C 4.156669 4.686218 3.804340 4.787448 4.692069 29 C 4.494944 5.045213 4.346175 5.134741 5.121046 30 C 4.230910 4.367961 3.844124 4.421112 4.639903 31 C 3.584892 3.096387 2.556811 3.112067 3.597546 32 H 3.130400 4.450263 5.159638 6.589256 7.552983 33 H 1.080576 2.852970 3.507520 4.804206 5.800005 34 H 4.302589 2.646145 1.919789 2.491419 3.093319 35 H 4.876477 2.741246 2.170524 1.093221 2.157621 36 H 8.117356 5.719914 5.852788 4.954603 5.696301 37 H 8.556736 6.498422 6.765527 6.300929 7.058928 38 H 10.010340 8.284486 8.496313 8.261822 8.868848 39 H 8.528691 7.263973 6.891852 7.051941 7.183585 40 H 6.775368 5.137086 4.588492 4.588231 4.753534 41 H 3.799323 3.792728 2.722097 3.882548 3.851180 42 H 5.319302 6.089893 5.430506 6.188923 6.092432 43 H 4.911696 5.052661 4.694167 5.092595 5.347648 44 H 2.745941 1.090530 2.193779 2.820627 4.226754 45 H 3.313579 1.090890 2.182573 2.750972 4.191883 46 H 5.965438 4.216825 2.772331 2.165651 1.092239 47 H 6.766025 4.715650 3.508418 2.173169 1.092999 48 H 5.749295 4.226568 2.811698 2.171540 1.093191 16 17 18 19 20 16 C 0.000000 17 C 2.433805 0.000000 18 C 2.227900 1.371343 0.000000 19 C 7.727081 6.610115 5.693480 0.000000 20 C 3.590775 2.535685 1.467108 4.226483 0.000000 21 C 4.717223 3.032725 2.500990 3.716872 1.403096 22 C 5.972075 4.410403 3.771996 2.451093 2.423975 23 C 6.314687 5.205521 4.264213 1.429278 2.797206 24 C 5.532072 4.942246 3.760125 2.451872 2.424467 25 C 4.148481 3.759958 2.482090 3.717894 1.402930 26 C 3.853267 6.226617 5.724840 10.215380 6.715473 27 C 4.871656 7.222304 6.524026 10.430891 7.317450 28 C 6.131946 8.523266 7.882900 11.762873 8.701631 29 C 6.578479 8.983890 8.530829 12.821612 9.503179 30 C 5.865800 8.209457 7.941360 12.655421 9.054141 31 C 4.514855 6.838415 6.582695 11.420283 7.722905 32 H 6.738014 7.904405 7.001660 8.754453 7.067295 33 H 5.694659 7.609579 7.180088 11.190673 8.022552 34 H 2.428012 4.147422 3.124985 7.029036 3.719755 35 H 2.120189 4.269253 4.330950 9.782656 5.693791 36 H 3.493654 1.081003 2.214460 6.609288 2.940735 37 H 4.824558 2.747973 2.727935 4.584536 2.163032 38 H 6.863154 5.078854 4.649023 2.671585 3.409247 39 H 6.175319 5.881860 4.631582 2.673644 3.409670 40 H 3.766354 4.026042 2.681238 4.594259 2.152821 41 H 4.892696 7.117921 6.244059 9.657112 6.847946 42 H 7.646416 10.055267 9.610517 13.836276 10.575398 43 H 6.510237 8.772704 8.646045 13.556276 9.835145 44 H 3.388702 5.127658 4.993925 9.835532 6.102041 45 H 2.572957 3.905687 3.521779 8.083405 4.453350 46 H 2.757861 4.800879 4.179611 8.540051 5.066521 47 H 2.705991 4.530473 4.427404 9.449070 5.607942 48 H 3.436368 5.726588 5.403594 10.207076 6.514075 21 22 23 24 25 21 C 0.000000 22 C 1.385833 0.000000 23 C 2.411232 1.402929 0.000000 24 C 2.793127 2.430848 1.401942 0.000000 25 C 2.418641 2.792912 2.410984 1.386616 0.000000 26 C 7.979531 9.011875 8.961108 7.859670 6.658795 27 C 8.636815 9.531030 9.278971 8.066517 6.997338 28 C 10.023199 10.915455 10.637622 9.403929 8.361680 29 C 10.790399 11.784066 11.632716 10.452250 9.326233 30 C 10.279141 11.376310 11.388746 10.300562 9.081232 31 C 8.923888 10.047595 10.122921 9.086261 7.832129 32 H 7.824436 8.252624 7.974441 7.225002 6.741205 33 H 9.038166 9.988626 10.031312 9.126885 8.082779 34 H 5.038162 5.927669 5.776674 4.672949 3.486358 35 H 6.795642 8.062555 8.384286 7.526678 6.153373 36 H 2.939481 4.260308 5.276712 5.287615 4.288154 37 H 1.085524 2.135772 3.391141 3.878398 3.406450 38 H 2.150059 1.085147 2.159088 3.412464 3.878010 39 H 3.878345 3.412874 2.158503 1.085241 2.150704 40 H 3.400000 3.877540 3.396071 2.145227 1.084663 41 H 8.182483 8.960154 8.576878 7.314267 6.349224 42 H 11.868749 12.849903 12.668834 11.468371 10.365938 43 H 11.015252 12.165489 12.260521 11.216983 9.963843 44 H 7.050818 8.204541 8.520894 7.757792 6.529601 45 H 5.371739 6.469878 6.778192 6.078806 4.897826 46 H 6.429895 7.411221 7.276278 6.111432 4.882726 47 H 6.820143 7.971633 8.107133 7.127188 5.814253 48 H 7.827565 8.922437 8.904773 7.782508 6.504608 26 27 28 29 30 26 C 0.000000 27 C 1.394775 0.000000 28 C 2.409462 1.387668 0.000000 29 C 2.826618 2.431278 1.388164 0.000000 30 C 2.444888 2.789447 2.386323 1.391760 0.000000 31 C 1.396435 2.382828 2.727514 2.397247 1.386482 32 H 5.538071 5.442915 6.236194 7.035804 7.111661 33 H 2.999905 3.433148 3.801390 3.820131 3.426116 34 H 3.192501 3.612406 4.999410 5.878601 5.632158 35 H 2.766306 4.057230 5.019401 5.069043 4.104324 36 H 7.282019 8.298488 9.595299 10.026936 9.208694 37 H 8.283558 9.082817 10.456647 11.109986 10.473908 38 H 9.988462 10.550776 11.936495 12.776835 12.325096 39 H 8.084864 8.105523 9.386787 10.527487 10.518496 40 H 5.846897 6.073458 7.415256 8.425828 8.269227 41 H 2.146960 1.082992 2.149692 3.407598 3.872347 42 H 3.911104 3.407796 2.149529 1.084705 2.165672 43 H 3.413048 3.873865 3.384575 2.165709 1.084944 44 H 2.731188 3.962709 4.891164 4.944468 4.021507 45 H 3.452567 4.464143 5.682269 6.105145 5.411112 46 H 3.315715 3.679247 4.773724 5.468587 5.228875 47 H 3.998683 4.748542 5.673655 5.983782 5.404780 48 H 2.647679 3.206376 3.959536 4.259974 3.848273 31 32 33 34 35 31 C 0.000000 32 H 6.414305 0.000000 33 H 2.986211 4.161996 0.000000 34 H 4.427951 4.919354 4.877074 0.000000 35 H 2.821193 7.095818 4.736416 3.489500 0.000000 36 H 7.839234 8.709591 8.543756 5.186113 5.216238 37 H 9.094621 8.286612 9.225604 5.564665 6.810850 38 H 10.981435 9.001139 10.832380 6.948329 8.934831 39 H 9.383069 7.277188 9.394043 4.973695 8.064575 40 H 7.078478 6.395590 7.492972 2.723893 5.607811 41 H 3.371051 5.065704 3.998324 3.175711 4.542095 42 H 3.391985 7.799136 4.582448 6.933938 6.079150 43 H 2.137726 7.923794 3.978389 6.552737 4.572153 44 H 2.793596 5.163452 2.711759 3.632167 2.568075 45 H 4.095035 4.598431 3.803642 2.541835 3.038711 46 H 4.232519 7.309556 6.122940 2.670295 3.062821 47 H 4.405004 8.527010 6.735007 3.909383 2.516783 48 H 3.039929 7.772466 5.586917 3.755629 2.482119 36 37 38 39 40 36 H 0.000000 37 H 2.326319 0.000000 38 H 4.727204 2.463722 0.000000 39 H 6.301350 4.963576 4.306600 0.000000 40 H 4.754797 4.301933 4.962654 2.478444 0.000000 41 H 8.193196 8.739423 10.000357 7.251883 5.384580 42 H 11.094946 12.194508 13.847293 11.501226 9.445811 43 H 9.723827 11.127040 13.083930 11.486599 9.191604 44 H 6.017505 7.055489 9.007577 8.279947 6.099671 45 H 4.805950 5.462651 7.281679 6.661632 4.606524 46 H 5.815658 6.872930 8.441905 6.333000 3.990474 47 H 5.428339 7.017344 8.910959 7.535289 5.135557 48 H 6.730373 8.117486 9.918731 8.039257 5.653217 41 42 43 44 45 41 H 0.000000 42 H 4.293087 0.000000 43 H 4.956830 2.524408 0.000000 44 H 4.448857 5.940217 4.503528 0.000000 45 H 4.537983 7.160335 6.064630 1.772942 0.000000 46 H 3.533151 6.431804 6.059327 4.762870 4.413837 47 H 4.930254 6.906489 5.977937 4.916827 4.849787 48 H 3.579185 5.165735 4.541714 4.407507 4.740780 46 47 48 46 H 0.000000 47 H 1.776620 0.000000 48 H 1.773643 1.773654 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324621 0.0737075 0.0660001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3529265805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3133.2985930187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.015579 -0.000723 -0.001287 Rot= 1.000000 -0.000137 -0.000226 0.000469 Ang= -0.06 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3573 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2196 1148. Error on total polarization charges = 0.00511 SCF Done: E(RAPFD) = -1794.25166492 A.U. after 10 cycles NFock= 10 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 -0.000224260 0.000527286 -0.000136916 2 9 -0.000337970 0.000400814 0.000224630 3 9 -0.000873935 0.000235570 0.000417282 4 8 -0.001414145 0.000308397 0.000108858 5 7 -0.000027488 -0.000867585 0.000902081 6 7 -0.000294489 -0.000746616 0.000489275 7 7 -0.000839418 0.000002404 -0.000415143 8 7 -0.000219491 0.000541365 0.000361622 9 7 -0.000284098 0.000257505 -0.000327564 10 6 -0.001331685 0.000118475 -0.000788661 11 6 0.001604068 0.000931570 0.000163111 12 6 0.000978204 -0.000072128 -0.000227693 13 6 0.000437421 -0.000097636 0.000211017 14 6 0.000400574 -0.000040342 0.000239406 15 6 -0.000038435 -0.000150809 0.000177390 16 6 0.000225535 -0.000317525 -0.000370932 17 6 -0.000002456 -0.000154291 -0.000126717 18 6 0.000293115 -0.000051938 -0.000044467 19 6 0.000488659 -0.000486776 0.000653384 20 6 0.000192840 -0.000014292 0.000042144 21 6 0.000344964 -0.000246812 -0.000503004 22 6 0.000164276 -0.000017274 -0.000669285 23 6 0.000139690 0.000015883 0.000058052 24 6 -0.000680530 0.000251455 0.000425513 25 6 -0.000382625 0.000125168 0.000184430 26 6 0.000045782 -0.000061885 -0.000349729 27 6 -0.000132799 0.000030008 0.000197553 28 6 0.000884557 -0.000149435 -0.000519802 29 6 0.000025924 -0.000083473 0.000027717 30 6 0.000038196 -0.000062320 0.000109496 31 6 0.000370600 0.000077060 -0.000170211 32 1 -0.000151532 -0.000014643 -0.000077123 33 1 0.000113415 0.000010259 -0.000259620 34 1 0.000705799 -0.000259667 -0.000442195 35 1 -0.000094091 0.000092064 -0.000023112 36 1 0.000076905 -0.000060100 -0.000074615 37 1 -0.000105003 0.000145636 -0.000086811 38 1 0.000233100 -0.000097432 0.000040624 39 1 0.000049773 -0.000008980 0.000211394 40 1 -0.000191362 0.000171687 -0.000088353 41 1 -0.000005796 0.000098479 0.000135748 42 1 0.000117865 -0.000052335 0.000057749 43 1 -0.000089775 -0.000005240 0.000076851 44 1 -0.000277871 0.000222788 -0.000396033 45 1 -0.000002244 -0.000275071 0.000426552 46 1 0.000112553 0.000129646 0.000027011 47 1 -0.000068712 -0.000218481 0.000016154 48 1 0.000026393 -0.000080433 0.000112943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604068 RMS 0.000388455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687847 RMS 0.000304021 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= -2.51D-05 DEPred=-9.60D-05 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.39D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00244 0.00331 0.00521 0.00665 0.00846 Eigenvalues --- 0.01161 0.01203 0.01281 0.01522 0.01658 Eigenvalues --- 0.01697 0.01705 0.01762 0.01802 0.01890 Eigenvalues --- 0.02017 0.02066 0.02078 0.02127 0.02135 Eigenvalues --- 0.02169 0.02170 0.02178 0.02184 0.02199 Eigenvalues --- 0.02204 0.02211 0.02216 0.02227 0.02231 Eigenvalues --- 0.02243 0.02247 0.02273 0.02360 0.02436 Eigenvalues --- 0.02465 0.02522 0.02565 0.04348 0.04572 Eigenvalues --- 0.04938 0.05404 0.05556 0.05604 0.05632 Eigenvalues --- 0.05909 0.06608 0.07352 0.09431 0.12485 Eigenvalues --- 0.15459 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16059 0.16287 0.16463 Eigenvalues --- 0.17483 0.19144 0.20663 0.21845 0.22020 Eigenvalues --- 0.22377 0.22740 0.23246 0.23497 0.23718 Eigenvalues --- 0.23741 0.24346 0.24625 0.24898 0.24987 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25157 Eigenvalues --- 0.26414 0.27303 0.28971 0.29174 0.29666 Eigenvalues --- 0.30647 0.31555 0.33323 0.34272 0.34440 Eigenvalues --- 0.34450 0.34580 0.34705 0.34843 0.35283 Eigenvalues --- 0.35357 0.35361 0.35392 0.35424 0.35441 Eigenvalues --- 0.35634 0.35844 0.35889 0.35955 0.36090 Eigenvalues --- 0.37221 0.40107 0.41127 0.41598 0.42321 Eigenvalues --- 0.42947 0.42988 0.44673 0.45345 0.46149 Eigenvalues --- 0.46567 0.46708 0.46816 0.46858 0.47534 Eigenvalues --- 0.47748 0.47894 0.48193 0.49425 0.51809 Eigenvalues --- 0.52220 0.53416 0.54247 0.56070 0.59639 Eigenvalues --- 0.63333 0.64382 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.36798053D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29155 0.23244 0.17917 0.29684 Iteration 1 RMS(Cart)= 0.03456259 RMS(Int)= 0.00009868 Iteration 2 RMS(Cart)= 0.00032215 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28337 0.00001 0.00159 0.00000 0.00159 3.28496 R2 3.24206 0.00022 0.00074 0.00000 0.00074 3.24280 R3 2.56374 0.00049 0.00109 0.00000 0.00109 2.56483 R4 2.54106 -0.00099 -0.00292 0.00000 -0.00292 2.53813 R5 2.65244 -0.00067 -0.00256 0.00000 -0.00256 2.64988 R6 1.84692 -0.00041 -0.00234 0.00000 -0.00234 1.84458 R7 2.54995 -0.00081 -0.00035 0.00000 -0.00035 2.54959 R8 2.54282 0.00094 0.00204 0.00000 0.00204 2.54486 R9 2.72419 -0.00108 -0.00299 0.00000 -0.00299 2.72120 R10 2.49689 -0.00008 -0.00023 0.00000 -0.00023 2.49666 R11 2.56687 -0.00015 -0.00038 0.00000 -0.00038 2.56649 R12 2.49623 -0.00169 -0.00252 0.00000 -0.00252 2.49371 R13 2.46307 -0.00028 -0.00093 0.00000 -0.00093 2.46214 R14 2.60075 -0.00039 -0.00053 0.00000 -0.00053 2.60022 R15 2.19784 -0.00050 -0.00038 0.00000 -0.00038 2.19746 R16 2.04371 -0.00017 -0.00024 0.00000 -0.00024 2.04347 R17 2.04199 0.00013 0.00035 0.00000 0.00035 2.04234 R18 2.93875 -0.00067 -0.00019 0.00000 -0.00019 2.93856 R19 2.06080 0.00045 0.00075 0.00000 0.00075 2.06155 R20 2.06148 0.00048 0.00073 0.00000 0.00073 2.06222 R21 2.95562 -0.00054 -0.00080 0.00000 -0.00080 2.95482 R22 2.87271 -0.00006 0.00026 0.00000 0.00026 2.87297 R23 2.89687 0.00004 -0.00012 0.00000 -0.00012 2.89675 R24 2.83931 -0.00061 -0.00106 0.00000 -0.00106 2.83825 R25 2.06589 0.00013 0.00056 0.00000 0.00056 2.06645 R26 2.06403 0.00002 -0.00016 0.00000 -0.00016 2.06387 R27 2.06547 0.00018 0.00027 0.00000 0.00027 2.06574 R28 2.06583 -0.00013 -0.00001 0.00000 -0.00001 2.06582 R29 2.59146 0.00005 0.00006 0.00000 0.00006 2.59152 R30 2.04280 -0.00009 -0.00015 0.00000 -0.00015 2.04265 R31 2.77243 -0.00009 -0.00023 0.00000 -0.00023 2.77220 R32 2.70094 0.00043 0.00063 0.00000 0.00063 2.70157 R33 2.65147 -0.00056 -0.00089 0.00000 -0.00089 2.65058 R34 2.65115 -0.00074 -0.00094 0.00000 -0.00094 2.65022 R35 2.61884 0.00013 -0.00014 0.00000 -0.00014 2.61870 R36 2.05134 0.00011 0.00035 0.00000 0.00035 2.05169 R37 2.65115 -0.00054 -0.00059 0.00000 -0.00059 2.65056 R38 2.05063 0.00001 0.00016 0.00000 0.00016 2.05079 R39 2.64929 -0.00040 -0.00055 0.00000 -0.00055 2.64873 R40 2.62032 0.00021 -0.00008 0.00000 -0.00008 2.62025 R41 2.05081 -0.00004 0.00010 0.00000 0.00010 2.05091 R42 2.04972 0.00006 0.00012 0.00000 0.00012 2.04983 R43 2.63574 -0.00029 -0.00019 0.00000 -0.00019 2.63555 R44 2.63888 0.00007 -0.00009 0.00000 -0.00009 2.63879 R45 2.62231 -0.00002 0.00032 0.00000 0.00032 2.62263 R46 2.04656 -0.00000 -0.00002 0.00000 -0.00002 2.04654 R47 2.62325 -0.00014 0.00026 0.00000 0.00026 2.62351 R48 2.63005 0.00011 -0.00005 0.00000 -0.00005 2.63000 R49 2.04979 -0.00006 -0.00001 0.00000 -0.00001 2.04978 R50 2.62007 -0.00016 -0.00022 0.00000 -0.00022 2.61985 R51 2.05025 0.00003 0.00009 0.00000 0.00009 2.05034 A1 1.56429 -0.00030 -0.00080 0.00000 -0.00080 1.56348 A2 1.85157 0.00141 0.00424 0.00000 0.00424 1.85582 A3 1.91503 0.00040 -0.00018 0.00000 -0.00018 1.91485 A4 2.10706 -0.00042 -0.00277 0.00000 -0.00277 2.10430 A5 2.25614 0.00002 0.00244 0.00000 0.00245 2.25859 A6 1.78627 -0.00107 -0.00090 0.00000 -0.00090 1.78537 A7 1.78480 -0.00048 -0.00006 0.00000 -0.00006 1.78473 A8 1.96279 0.00012 0.00013 0.00000 0.00013 1.96292 A9 2.01091 0.00106 0.00103 0.00000 0.00103 2.01194 A10 2.12165 -0.00054 -0.00035 0.00000 -0.00035 2.12130 A11 2.15060 -0.00053 -0.00068 0.00000 -0.00068 2.14992 A12 1.92770 0.00009 0.00009 0.00000 0.00009 1.92780 A13 2.14331 0.00013 -0.00002 0.00000 -0.00002 2.14329 A14 2.21213 -0.00022 -0.00005 0.00000 -0.00005 2.21208 A15 1.94246 0.00021 -0.00109 0.00000 -0.00109 1.94137 A16 1.90745 0.00003 0.00260 0.00000 0.00260 1.91006 A17 1.86216 -0.00009 -0.00133 0.00000 -0.00133 1.86082 A18 1.93400 -0.00020 -0.00169 0.00000 -0.00169 1.93231 A19 1.91821 -0.00011 0.00075 0.00000 0.00075 1.91897 A20 1.89770 0.00016 0.00083 0.00000 0.00083 1.89854 A21 1.91843 0.00050 0.00161 0.00000 0.00161 1.92004 A22 1.93174 -0.00017 -0.00240 0.00000 -0.00240 1.92934 A23 1.87128 -0.00037 -0.00074 0.00000 -0.00074 1.87054 A24 1.91248 -0.00058 0.00058 0.00000 0.00058 1.91305 A25 1.90077 -0.00011 -0.00077 0.00000 -0.00077 1.90000 A26 1.92856 0.00076 0.00173 0.00000 0.00173 1.93030 A27 1.93832 0.00023 -0.00103 0.00000 -0.00103 1.93729 A28 1.91816 -0.00054 -0.00294 0.00000 -0.00293 1.91523 A29 1.88897 0.00014 0.00127 0.00000 0.00127 1.89024 A30 1.91548 0.00018 0.00031 0.00000 0.00031 1.91580 A31 1.90842 0.00005 0.00195 0.00000 0.00195 1.91036 A32 1.89374 -0.00007 0.00050 0.00000 0.00050 1.89425 A33 1.92043 -0.00026 -0.00195 0.00000 -0.00195 1.91847 A34 1.93002 0.00020 0.00156 0.00000 0.00156 1.93158 A35 1.92757 0.00007 -0.00010 0.00000 -0.00010 1.92746 A36 1.89861 0.00002 0.00065 0.00000 0.00065 1.89926 A37 1.89369 0.00002 -0.00079 0.00000 -0.00079 1.89290 A38 1.89274 -0.00005 0.00064 0.00000 0.00064 1.89338 A39 1.98061 0.00019 0.00034 0.00000 0.00035 1.98096 A40 2.15049 -0.00019 -0.00160 0.00000 -0.00160 2.14889 A41 2.15206 0.00001 0.00127 0.00000 0.00128 2.15333 A42 1.92627 0.00014 0.00019 0.00000 0.00019 1.92646 A43 2.10991 -0.00001 0.00104 0.00000 0.00104 2.11095 A44 2.24664 -0.00012 -0.00125 0.00000 -0.00125 2.24539 A45 1.99070 -0.00015 0.00016 0.00000 0.00016 1.99085 A46 2.08358 -0.00010 -0.00039 0.00000 -0.00039 2.08319 A47 2.20885 0.00024 0.00022 0.00000 0.00022 2.20907 A48 2.11567 0.00026 0.00084 0.00000 0.00084 2.11651 A49 2.08933 -0.00006 -0.00020 0.00000 -0.00020 2.08913 A50 2.07819 -0.00020 -0.00065 0.00000 -0.00065 2.07754 A51 2.10691 0.00015 0.00037 0.00000 0.00037 2.10727 A52 2.09765 -0.00023 -0.00113 0.00000 -0.00113 2.09652 A53 2.07845 0.00008 0.00074 0.00000 0.00074 2.07919 A54 2.08878 0.00025 0.00098 0.00000 0.00098 2.08976 A55 2.10242 0.00014 0.00105 0.00000 0.00105 2.10347 A56 2.09194 -0.00039 -0.00203 0.00000 -0.00203 2.08991 A57 2.09199 0.00021 0.00073 0.00000 0.00073 2.09271 A58 2.09429 0.00036 0.00130 0.00000 0.00130 2.09559 A59 2.09690 -0.00057 -0.00202 0.00000 -0.00202 2.09488 A60 2.08869 0.00038 0.00151 0.00000 0.00151 2.09020 A61 2.09231 -0.00041 -0.00205 0.00000 -0.00205 2.09026 A62 2.10219 0.00002 0.00054 0.00000 0.00054 2.10273 A63 2.10685 -0.00001 -0.00020 0.00000 -0.00020 2.10665 A64 2.08238 -0.00026 -0.00158 0.00000 -0.00158 2.08081 A65 2.09393 0.00027 0.00178 0.00000 0.00178 2.09571 A66 2.09982 -0.00045 -0.00068 0.00000 -0.00067 2.09915 A67 2.13667 0.00028 0.00007 0.00000 0.00007 2.13675 A68 2.04606 0.00016 0.00049 0.00000 0.00049 2.04655 A69 2.09410 0.00001 0.00036 0.00000 0.00036 2.09445 A70 2.08701 -0.00012 -0.00118 0.00000 -0.00118 2.08583 A71 2.10204 0.00011 0.00081 0.00000 0.00081 2.10284 A72 2.07180 0.00015 0.00122 0.00000 0.00122 2.07302 A73 2.07689 -0.00007 -0.00004 0.00000 -0.00004 2.07685 A74 2.13449 -0.00008 -0.00118 0.00000 -0.00118 2.13331 A75 2.06433 0.00006 0.00087 0.00000 0.00087 2.06520 A76 2.09867 -0.00016 -0.00172 0.00000 -0.00172 2.09696 A77 2.12018 0.00010 0.00085 0.00000 0.00085 2.12103 A78 2.08182 0.00001 -0.00004 0.00000 -0.00004 2.08178 A79 2.11990 0.00011 0.00099 0.00000 0.00099 2.12089 A80 2.08146 -0.00012 -0.00095 0.00000 -0.00095 2.08051 A81 2.08359 0.00025 0.00071 0.00000 0.00071 2.08430 A82 2.05398 -0.00009 -0.00022 0.00000 -0.00022 2.05376 A83 2.14556 -0.00016 -0.00048 0.00000 -0.00048 2.14508 A84 3.13921 0.00010 0.00043 0.00000 0.00043 3.13964 A85 3.14566 -0.00012 -0.00118 0.00000 -0.00118 3.14449 D1 0.00452 -0.00024 -0.00335 0.00000 -0.00335 0.00117 D2 3.13782 -0.00001 0.00404 0.00000 0.00405 -3.14132 D3 0.00478 0.00019 0.00220 0.00000 0.00220 0.00698 D4 -3.11024 0.00010 0.00288 0.00000 0.00288 -3.10736 D5 1.24608 -0.00007 -0.02553 0.00000 -0.02553 1.22055 D6 -0.86890 0.00044 -0.02575 0.00000 -0.02575 -0.89465 D7 -2.97352 -0.00015 -0.02600 0.00000 -0.02600 -2.99952 D8 0.00981 0.00004 0.00114 0.00000 0.00114 0.01095 D9 3.05411 0.00004 -0.00345 0.00000 -0.00346 3.05065 D10 -0.01230 -0.00004 -0.00117 0.00000 -0.00117 -0.01347 D11 3.13860 -0.00012 -0.00429 0.00000 -0.00428 3.13431 D12 -3.04581 -0.00002 0.00436 0.00000 0.00436 -3.04146 D13 0.10508 -0.00010 0.00124 0.00000 0.00124 0.10632 D14 -1.57762 -0.00001 -0.00497 0.00000 -0.00497 -1.58258 D15 2.56387 0.00008 -0.00390 0.00000 -0.00390 2.55997 D16 0.51492 -0.00008 -0.00550 0.00000 -0.00550 0.50942 D17 1.44558 0.00001 -0.01083 0.00000 -0.01083 1.43475 D18 -0.69612 0.00010 -0.00976 0.00000 -0.00976 -0.70588 D19 -2.74507 -0.00006 -0.01136 0.00000 -0.01136 -2.75643 D20 -0.00453 -0.00004 -0.00081 0.00000 -0.00081 -0.00534 D21 3.12884 -0.00000 -0.00055 0.00000 -0.00055 3.12829 D22 -0.00249 0.00002 0.00014 0.00000 0.00014 -0.00235 D23 -3.13571 -0.00002 -0.00013 0.00000 -0.00013 -3.13584 D24 0.00873 0.00001 0.00061 0.00000 0.00061 0.00934 D25 3.14056 0.00010 0.00388 0.00000 0.00388 -3.13874 D26 -0.01259 0.00021 0.00352 0.00000 0.00352 -0.00907 D27 3.13730 -0.00001 -0.00388 0.00000 -0.00388 3.13343 D28 0.01660 -0.00006 -0.00179 0.00000 -0.00179 0.01482 D29 -3.13630 -0.00009 -0.00235 0.00000 -0.00235 -3.13865 D30 0.92148 -0.00009 -0.01381 0.00000 -0.01380 0.90767 D31 3.04797 -0.00036 -0.01538 0.00000 -0.01538 3.03259 D32 -1.12380 0.00015 -0.01338 0.00000 -0.01338 -1.13718 D33 3.04784 -0.00004 -0.01241 0.00000 -0.01241 3.03543 D34 -1.10885 -0.00031 -0.01398 0.00000 -0.01398 -1.12283 D35 1.00256 0.00019 -0.01198 0.00000 -0.01198 0.99058 D36 -1.13752 -0.00004 -0.01196 0.00000 -0.01196 -1.14948 D37 0.98898 -0.00031 -0.01354 0.00000 -0.01354 0.97545 D38 3.10040 0.00020 -0.01154 0.00000 -0.01154 3.08886 D39 -1.05319 0.00048 0.02447 0.00000 0.02447 -1.02871 D40 1.06970 0.00049 0.02221 0.00000 0.02221 1.09192 D41 3.13501 0.00019 0.02190 0.00000 0.02190 -3.12628 D42 3.11150 0.00035 0.02363 0.00000 0.02363 3.13514 D43 -1.04879 0.00037 0.02138 0.00000 0.02138 -1.02742 D44 1.01652 0.00006 0.02106 0.00000 0.02106 1.03757 D45 1.01699 0.00039 0.02313 0.00000 0.02313 1.04012 D46 3.13988 0.00040 0.02087 0.00000 0.02087 -3.12243 D47 -1.07800 0.00010 0.02055 0.00000 0.02056 -1.05744 D48 -0.04605 -0.00002 -0.00077 0.00000 -0.00077 -0.04682 D49 3.13467 0.00013 0.00261 0.00000 0.00261 3.13728 D50 2.02897 0.00030 0.00031 0.00000 0.00031 2.02928 D51 -1.07350 0.00045 0.00369 0.00000 0.00369 -1.06982 D52 -2.15268 -0.00003 0.00160 0.00000 0.00160 -2.15109 D53 1.02803 0.00013 0.00498 0.00000 0.00498 1.03301 D54 1.00973 -0.00032 -0.00643 0.00000 -0.00643 1.00330 D55 3.10758 -0.00033 -0.00589 0.00000 -0.00589 3.10169 D56 -1.08045 -0.00022 -0.00415 0.00000 -0.00415 -1.08460 D57 -1.11473 0.00009 -0.00227 0.00000 -0.00227 -1.11700 D58 0.98312 0.00008 -0.00173 0.00000 -0.00173 0.98139 D59 3.07828 0.00019 0.00001 0.00000 0.00001 3.07829 D60 3.09312 0.00003 -0.00425 0.00000 -0.00425 3.08886 D61 -1.09222 0.00002 -0.00371 0.00000 -0.00371 -1.09593 D62 1.00294 0.00013 -0.00197 0.00000 -0.00197 1.00097 D63 2.35168 -0.00012 -0.00338 0.00000 -0.00338 2.34831 D64 -0.79901 0.00012 0.00474 0.00000 0.00474 -0.79427 D65 -1.79503 -0.00007 -0.00637 0.00000 -0.00637 -1.80141 D66 1.33746 0.00017 0.00174 0.00000 0.00174 1.33920 D67 0.28932 0.00006 -0.00352 0.00000 -0.00352 0.28580 D68 -2.86137 0.00031 0.00459 0.00000 0.00459 -2.85678 D69 -0.01285 -0.00012 -0.00076 0.00000 -0.00076 -0.01361 D70 3.14101 -0.00008 -0.00015 0.00000 -0.00015 3.14086 D71 3.09951 -0.00002 -0.00145 0.00000 -0.00145 3.09806 D72 -0.02982 0.00002 -0.00084 0.00000 -0.00084 -0.03065 D73 2.85116 0.00004 -0.00118 0.00000 -0.00118 2.84998 D74 -0.28869 0.00003 -0.00167 0.00000 -0.00167 -0.29036 D75 -0.30329 0.00000 -0.00182 0.00000 -0.00182 -0.30511 D76 2.84005 -0.00001 -0.00231 0.00000 -0.00231 2.83774 D77 3.13140 -0.00002 -0.00131 0.00000 -0.00131 3.13009 D78 -0.03057 -0.00005 -0.00284 0.00000 -0.00284 -0.03342 D79 -0.01193 -0.00001 -0.00082 0.00000 -0.00082 -0.01275 D80 3.10928 -0.00004 -0.00236 0.00000 -0.00236 3.10692 D81 -3.13491 0.00002 0.00134 0.00000 0.00134 -3.13357 D82 -0.00127 0.00004 0.00205 0.00000 0.00205 0.00079 D83 0.00839 0.00001 0.00086 0.00000 0.00086 0.00925 D84 -3.14115 0.00004 0.00157 0.00000 0.00157 -3.13958 D85 0.00707 -0.00000 0.00001 0.00000 0.00001 0.00708 D86 3.13839 -0.00001 -0.00039 0.00000 -0.00039 3.13800 D87 -3.11436 0.00003 0.00155 0.00000 0.00155 -3.11281 D88 0.01696 0.00002 0.00115 0.00000 0.00115 0.01811 D89 3.13960 0.00001 0.00079 0.00000 0.00079 3.14039 D90 0.00142 0.00002 0.00078 0.00000 0.00078 0.00220 D91 0.00822 0.00002 0.00117 0.00000 0.00117 0.00939 D92 -3.12996 0.00002 0.00116 0.00000 0.00116 -3.12881 D93 3.14011 -0.00001 -0.00075 0.00000 -0.00075 3.13936 D94 0.00193 -0.00002 -0.00129 0.00000 -0.00129 0.00064 D95 -0.00490 -0.00001 -0.00074 0.00000 -0.00074 -0.00564 D96 3.14011 -0.00003 -0.00128 0.00000 -0.00128 3.13883 D97 -0.00008 -0.00000 -0.00009 0.00000 -0.00009 -0.00016 D98 -3.13367 -0.00002 -0.00079 0.00000 -0.00079 -3.13446 D99 3.13808 0.00001 0.00045 0.00000 0.00045 3.13854 D100 0.00449 -0.00001 -0.00025 0.00000 -0.00025 0.00424 D101 -3.10148 0.00002 0.00140 0.00000 0.00141 -3.10008 D102 0.03068 0.00002 -0.00085 0.00000 -0.00085 0.02983 D103 0.00297 -0.00012 -0.00181 0.00000 -0.00181 0.00116 D104 3.13513 -0.00012 -0.00407 0.00000 -0.00407 3.13107 D105 -0.03151 0.00007 -0.00164 0.00000 -0.00164 -0.03315 D106 3.09945 -0.00004 -0.00186 0.00000 -0.00186 3.09758 D107 -3.13512 0.00024 0.00167 0.00000 0.00167 -3.13345 D108 -0.00416 0.00012 0.00144 0.00000 0.00144 -0.00272 D109 3.13921 0.00005 0.00103 0.00000 0.00103 3.14024 D110 0.00017 0.00004 0.00108 0.00000 0.00108 0.00124 D111 0.00713 0.00006 0.00332 0.00000 0.00332 0.01045 D112 -3.13192 0.00005 0.00337 0.00000 0.00337 -3.12855 D113 -3.14133 0.00003 0.00019 0.00000 0.00018 -3.14114 D114 0.00006 -0.00003 -0.00061 0.00000 -0.00061 -0.00056 D115 -0.00229 0.00005 0.00014 0.00000 0.00014 -0.00215 D116 3.13909 -0.00002 -0.00066 0.00000 -0.00066 3.13843 D117 0.00117 -0.00005 -0.00054 0.00000 -0.00054 0.00063 D118 -3.14072 -0.00008 -0.00036 0.00000 -0.00036 -3.14108 D119 -3.14022 0.00001 0.00027 0.00000 0.00027 -3.13995 D120 0.00108 -0.00001 0.00045 0.00000 0.00045 0.00153 D121 3.13323 -0.00015 -0.00048 0.00000 -0.00048 3.13275 D122 0.00210 -0.00003 -0.00027 0.00000 -0.00027 0.00184 D123 -0.00807 -0.00012 -0.00066 0.00000 -0.00066 -0.00873 D124 -3.13920 -0.00000 -0.00044 0.00000 -0.00044 -3.13964 Item Value Threshold Converged? Maximum Force 0.001688 0.000002 NO RMS Force 0.000304 0.000001 NO Maximum Displacement 0.165947 0.000006 NO RMS Displacement 0.034619 0.000004 NO Predicted change in Energy=-6.626432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001085 7.954023 6.683936 2 9 0 -2.049393 10.779213 2.827922 3 9 0 2.432843 9.537288 0.028484 4 8 0 1.046361 8.391989 4.468924 5 7 0 1.094940 11.126648 5.112756 6 7 0 2.082067 10.830507 5.983494 7 7 0 2.773764 12.391983 4.498363 8 7 0 -0.525089 7.362571 6.471196 9 7 0 3.817717 4.312544 11.938000 10 6 0 3.062390 11.616574 5.575373 11 6 0 1.527671 12.048918 4.232011 12 6 0 -0.145243 10.395189 5.135244 13 6 0 -0.090021 9.163767 4.187281 14 6 0 -1.389083 8.310618 4.359030 15 6 0 -1.372012 7.090989 3.430605 16 6 0 -1.515307 7.860689 5.786421 17 6 0 -2.205506 7.279880 8.046762 18 6 0 -0.887487 7.035194 7.757588 19 6 0 3.021997 4.779133 11.229951 20 6 0 0.114836 6.464367 8.663987 21 6 0 -0.090342 6.435934 10.051235 22 6 0 0.857905 5.881775 10.896255 23 6 0 2.040637 5.350373 10.361386 24 6 0 2.261455 5.383269 8.977631 25 6 0 1.304144 5.936427 8.140872 26 6 0 0.043250 9.652538 2.753865 27 6 0 1.184835 9.351129 2.011536 28 6 0 1.322690 9.841523 0.720566 29 6 0 0.354229 10.637029 0.123383 30 6 0 -0.790275 10.944114 0.853271 31 6 0 -0.925211 10.450974 2.141918 32 1 0 4.019198 11.635476 6.078861 33 1 0 0.907300 12.433960 3.435190 34 1 0 0.888378 7.978114 5.338714 35 1 0 -2.248740 8.941297 4.116093 36 1 0 -2.744343 7.079450 8.962121 37 1 0 -0.989997 6.868732 10.477931 38 1 0 0.697009 5.864639 11.969354 39 1 0 3.179286 4.973183 8.568627 40 1 0 1.466795 5.958562 7.068640 41 1 0 1.963751 8.742711 2.454214 42 1 0 0.498212 11.004556 -0.886944 43 1 0 -1.579902 11.560956 0.437097 44 1 0 -0.964019 11.060130 4.856713 45 1 0 -0.294788 10.066011 6.164887 46 1 0 -0.486803 6.483391 3.630674 47 1 0 -2.263253 6.476853 3.583853 48 1 0 -1.345116 7.407827 2.384687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.874039 0.000000 3 F 8.736666 5.428597 0.000000 4 O 4.634642 4.239743 4.790777 0.000000 5 N 5.414016 3.902308 5.492346 2.809847 0.000000 6 N 5.882449 5.198964 6.103901 3.051717 1.349187 7 N 7.604018 5.352966 5.314633 4.357148 2.190206 8 N 2.554531 5.222107 7.415342 2.745588 4.317190 9 N 9.346744 12.618808 13.078700 8.950385 10.021451 10 C 7.170001 5.863445 5.957158 3.960625 2.079640 11 C 6.579493 4.047099 4.979684 3.696068 1.346682 12 C 4.063689 3.016122 5.784593 2.424193 1.439997 13 C 4.021325 2.880393 4.878519 1.402258 2.472557 14 C 2.851472 2.978970 5.904698 2.439279 3.829947 15 C 3.739367 3.798035 5.660011 2.935853 5.020162 16 C 1.738327 4.189958 7.180021 2.929201 4.234819 17 C 1.716016 6.285379 9.534303 4.961083 5.856531 18 C 2.542494 6.298358 8.776338 4.049194 5.259767 19 C 8.186800 11.502784 12.184417 7.916272 9.023557 20 C 3.981035 7.573733 9.454518 4.709779 5.942113 21 C 4.702735 8.653219 10.790755 6.023325 6.913484 22 C 6.076977 9.875994 11.573748 6.902700 7.811129 23 C 6.761775 10.146612 11.155848 6.705306 7.861795 24 C 6.290003 9.247624 9.867749 5.554934 7.020286 25 C 4.972761 7.932605 8.947122 4.424866 6.012624 26 C 5.253415 2.377821 3.626450 2.353007 2.973788 27 C 6.426908 3.628518 2.350462 2.641568 3.574649 28 C 7.603910 4.085481 1.343121 4.028361 4.582003 29 C 7.842034 3.621070 2.353523 4.939937 5.067763 30 C 6.915560 2.347726 3.612191 4.791609 4.661605 31 C 5.583363 1.357250 4.071602 3.679874 3.655602 32 H 7.950067 6.937549 6.597422 4.685068 3.121466 33 H 6.774928 3.442237 4.724789 4.174383 2.135065 34 H 4.115595 4.772917 5.745863 0.976108 3.163383 35 H 2.852113 2.253233 6.243474 3.359154 4.116951 36 H 2.453757 7.197194 10.613863 6.023372 6.777721 37 H 4.429079 8.656606 11.314945 6.524970 7.159743 38 H 6.780639 10.735992 12.612924 7.922499 8.652169 39 H 7.115789 9.695606 9.711966 5.748493 7.358851 40 H 4.908341 7.320242 7.956401 3.585646 5.538309 41 H 6.569792 4.515786 2.595297 2.241354 3.675029 42 H 8.880825 4.510133 2.594934 5.984254 6.030538 43 H 7.352055 2.558826 4.512684 5.761531 5.404183 44 H 4.139598 2.317961 6.096681 3.363181 2.075884 45 H 3.471879 3.837008 6.736093 2.734468 2.040410 46 H 4.219808 4.641140 5.552152 2.587664 5.124287 47 H 3.512398 4.373496 6.637788 3.924875 5.935958 48 H 4.639407 3.472565 4.935511 3.321412 5.217841 6 7 8 9 10 6 N 0.000000 7 N 2.263243 0.000000 8 N 4.365970 6.330047 0.000000 9 N 8.997358 11.032469 7.618961 0.000000 10 C 1.321173 1.358129 5.636404 9.716089 0.000000 11 C 2.204445 1.319615 5.584768 11.156974 2.084923 12 C 2.422796 3.593523 3.335540 9.948925 3.460405 13 C 3.274503 4.326594 2.941065 9.943763 4.228564 14 C 4.586677 5.831488 2.471139 10.026771 5.676658 15 C 5.694901 6.813817 3.168001 10.345473 6.689160 16 C 4.669020 6.370859 1.302908 8.881013 5.925075 17 C 5.936944 7.969809 2.305004 7.760543 7.257093 18 C 5.135179 7.261026 1.375977 6.857667 6.430601 19 C 8.063988 10.165204 6.473153 1.162845 8.872795 20 C 5.488007 7.717445 2.454507 5.390810 6.691252 21 C 6.370098 8.632034 3.723484 4.831314 7.537380 22 C 7.079811 9.326646 4.866885 3.508305 8.127697 23 C 7.014237 9.192213 5.075970 2.592453 7.950797 24 C 6.218476 8.333569 4.238476 3.511722 7.146394 25 C 5.404763 7.556577 2.857936 4.834586 6.475900 26 C 3.996860 4.243058 4.402898 11.274328 4.575319 27 C 4.332440 4.237428 5.173662 11.439147 4.621513 28 C 5.408619 4.783536 6.529107 12.752474 5.454036 29 C 6.112590 5.298534 7.196528 13.841244 6.165860 30 C 5.880684 5.299565 6.667748 13.714318 6.131352 31 C 4.893411 4.796120 5.333009 12.495556 5.389638 32 H 2.099892 2.149740 6.249975 9.380588 1.081360 33 H 3.231872 2.148439 6.081781 12.113039 3.145301 34 H 3.158604 4.872690 1.912929 8.097407 4.245083 35 H 5.080569 6.105645 3.318111 10.927464 6.123291 36 H 6.799770 8.865531 3.348126 7.718306 8.110098 37 H 6.732993 8.968134 4.063735 5.637376 7.937186 38 H 7.899921 10.135819 5.828126 3.485513 8.919797 39 H 6.495772 8.471723 4.881679 3.492379 7.287516 40 H 5.029110 7.050063 2.509139 5.652157 6.065383 41 H 4.102281 4.260499 4.922932 10.630417 4.382662 42 H 7.052788 6.008712 8.273659 14.841878 6.979335 43 H 6.686262 6.011564 7.426266 14.626843 6.925016 44 H 3.255918 3.984127 4.058468 10.887586 4.127720 45 H 2.503356 4.195647 2.730468 9.129289 3.744651 46 H 5.570662 6.804090 2.973717 9.604850 6.536680 47 H 6.602605 7.822828 3.484604 10.557187 7.664552 48 H 6.034214 6.802544 4.168219 11.291652 6.878963 11 12 13 14 15 11 C 0.000000 12 C 2.519781 0.000000 13 C 3.308025 1.555018 0.000000 14 C 4.743256 2.548545 1.563625 0.000000 15 C 5.799266 3.915162 2.551954 1.532892 0.000000 16 C 5.405291 2.953776 2.507329 1.501937 2.482507 17 C 7.157700 4.735691 4.787473 3.915141 4.694602 18 C 6.587877 4.326336 4.232478 3.664492 4.354384 19 C 10.200684 8.872257 8.860523 8.895986 9.245636 20 C 7.268131 5.288765 5.231598 4.919661 5.476464 21 C 8.245419 6.312344 6.467381 6.132076 6.775286 22 C 9.104636 7.386911 7.528636 7.326905 7.884836 23 C 9.094113 7.585566 7.563151 7.520260 7.919068 24 C 8.215244 6.758364 6.539805 6.574745 6.847473 25 C 7.258906 5.569119 5.290586 5.214651 5.539083 26 C 3.182933 2.501604 1.520309 2.535524 3.003744 27 C 3.510856 3.552002 2.528681 3.635718 3.695870 28 C 4.152693 4.685163 3.804368 4.789134 4.708627 29 C 4.500135 5.042490 4.345472 5.137317 5.147041 30 C 4.243742 4.364937 3.843906 4.425406 4.672007 31 C 3.597019 3.093778 2.556943 3.116390 3.626272 32 H 3.128817 4.446492 5.154910 6.577385 7.531983 33 H 1.080760 2.855629 3.500636 4.809241 5.808840 34 H 4.266725 2.636670 1.920635 2.501434 3.088241 35 H 4.892037 2.752665 2.171319 1.093519 2.159210 36 H 8.082058 5.691611 5.847127 4.953882 5.699219 37 H 8.496147 6.457075 6.756436 6.299147 7.061171 38 H 9.939909 8.242593 8.489070 8.261454 8.871021 39 H 8.461685 7.227639 6.888074 7.051892 7.183223 40 H 6.718825 5.101014 4.582493 4.585868 4.751474 41 H 3.779118 3.790311 2.720072 3.880274 3.848226 42 H 5.324864 6.087044 5.429759 6.191884 6.120047 43 H 4.929147 5.048747 4.693628 5.097320 5.383764 44 H 2.752540 1.090926 2.192762 2.826338 4.237254 45 H 3.315010 1.091277 2.183322 2.745907 4.181802 46 H 5.949354 4.205063 2.766164 2.164109 1.092152 47 H 6.770460 4.716581 3.508072 2.174343 1.093141 48 H 5.762399 4.234334 2.812105 2.171404 1.093185 16 17 18 19 20 16 C 0.000000 17 C 2.433691 0.000000 18 C 2.227353 1.371374 0.000000 19 C 7.727556 6.611597 5.694837 0.000000 20 C 3.589912 2.535747 1.466988 4.227974 0.000000 21 C 4.716893 3.033821 2.501072 3.717663 1.402627 22 C 5.971485 4.411212 3.772001 2.451625 2.423754 23 C 6.314802 5.206747 4.265242 1.429611 2.798367 24 C 5.530403 4.941395 3.759414 2.452825 2.423864 25 C 4.146749 3.759171 2.481419 3.719242 1.402435 26 C 3.851781 6.221026 5.723112 10.220912 6.715586 27 C 4.874621 7.225540 6.532625 10.452631 7.330307 28 C 6.135211 8.525451 7.891771 11.788240 8.715619 29 C 6.578239 8.977896 8.532067 12.836970 9.508435 30 C 5.862521 8.196085 7.934652 12.657642 9.049566 31 C 4.510010 6.823648 6.573031 11.416768 7.714410 32 H 6.705615 7.847980 6.932263 8.633515 6.976194 33 H 5.684375 7.584240 7.145003 11.127741 7.975234 34 H 2.447842 4.170512 3.145432 7.035089 3.734599 35 H 2.120291 4.267591 4.329749 9.783213 5.692540 36 H 3.493699 1.080926 2.213769 6.609477 2.939748 37 H 4.823919 2.749016 2.727358 4.585635 2.162074 38 H 6.863469 5.080770 4.649709 2.670320 3.409406 39 H 6.173942 5.881256 4.631232 2.673021 3.409337 40 H 3.762326 4.023480 2.678885 4.596327 2.151456 41 H 4.897490 7.127353 6.258670 9.687280 6.868087 42 H 7.646696 10.049597 9.612697 13.854405 10.582088 43 H 6.504723 8.753627 8.634324 13.551985 9.824921 44 H 3.377084 5.099803 4.961960 9.795785 6.064677 45 H 2.548793 3.867147 3.474744 8.037849 4.402855 46 H 2.757176 4.805223 4.182877 8.541967 5.069179 47 H 2.706610 4.534947 4.429960 9.448753 5.609209 48 H 3.435963 5.728501 5.405215 10.208840 6.515457 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411578 1.402615 0.000000 24 C 2.791358 2.428905 1.401650 0.000000 25 C 2.417351 2.791819 2.411756 1.386576 0.000000 26 C 7.975963 9.010040 8.965074 7.866534 6.664771 27 C 8.646456 9.543664 9.298303 8.088851 7.017349 28 C 10.032750 10.928873 10.659797 9.430611 8.385169 29 C 10.789304 11.786470 11.645145 10.470779 9.342276 30 C 10.267236 11.366851 11.388954 10.307341 9.086950 31 C 8.909256 10.034714 10.117907 9.086443 7.831897 32 H 7.726792 8.142857 7.858577 7.112146 6.640976 33 H 8.985747 9.929806 9.971652 9.069985 8.032364 34 H 5.054113 5.939850 5.784458 4.675497 3.491910 35 H 6.794220 8.061173 8.384341 7.525687 6.152323 36 H 2.940068 4.260456 5.276711 5.285384 4.286164 37 H 1.085708 2.136309 3.391716 3.876782 3.405015 38 H 2.150693 1.085230 2.157630 3.410222 3.876989 39 H 3.876627 3.410601 2.157030 1.085297 2.151039 40 H 3.398299 3.876504 3.397259 2.146321 1.084724 41 H 8.200929 8.981976 8.604490 7.343667 6.375609 42 H 11.868549 12.853639 12.683604 11.489897 10.384456 43 H 10.996194 12.148661 12.254434 11.218759 9.964999 44 H 7.009248 8.161546 8.481197 7.720907 6.494813 45 H 5.321932 6.420465 6.730680 6.031085 4.849182 46 H 6.432965 7.413423 7.278336 6.111722 4.883498 47 H 6.822774 7.972889 8.107243 7.124728 5.812470 48 H 7.829111 8.923503 8.906412 7.782872 6.505172 26 27 28 29 30 26 C 0.000000 27 C 1.394675 0.000000 28 C 2.409769 1.387837 0.000000 29 C 2.825839 2.430754 1.388300 0.000000 30 C 2.444420 2.789308 2.387036 1.391735 0.000000 31 C 1.396386 2.383055 2.728503 2.397095 1.386364 32 H 5.549396 5.458478 6.261050 7.063753 7.135531 33 H 2.991169 3.407002 3.776567 3.808268 3.430409 34 H 3.193648 3.611534 4.998821 5.878335 5.633315 35 H 2.759482 4.048031 5.009503 5.058921 4.096877 36 H 7.275568 8.301180 9.596511 10.019022 9.192794 37 H 8.275166 9.086916 10.459072 11.100616 10.453837 38 H 9.985029 10.561805 11.947481 12.775767 12.311798 39 H 8.095835 8.132632 9.420177 10.553779 10.532624 40 H 5.855700 6.096172 7.442861 8.447629 8.281359 41 H 2.146137 1.082981 2.150321 3.407606 3.872190 42 H 3.910299 3.406825 2.148605 1.084697 2.166149 43 H 3.412345 3.873753 3.385535 2.166315 1.084991 44 H 2.723578 3.953896 4.880754 4.931653 4.008890 45 H 3.452578 4.466616 5.683947 6.103036 5.406462 46 H 3.330652 3.693224 4.797920 5.501012 5.263470 47 H 4.011709 4.756359 5.690202 6.011084 5.438949 48 H 2.665067 3.211902 3.976099 4.292903 3.893381 31 32 33 34 35 31 C 0.000000 32 H 6.430377 0.000000 33 H 2.993807 4.160587 0.000000 34 H 4.429859 4.870949 4.845444 0.000000 35 H 2.815710 7.099161 4.756354 3.502004 0.000000 36 H 7.822505 8.649626 8.517760 5.208967 5.214987 37 H 9.073355 8.195468 9.174514 5.583061 6.808300 38 H 10.965608 8.890298 10.771822 6.961952 8.934034 39 H 9.389126 7.161741 9.336879 4.970936 8.064394 40 H 7.083505 6.302521 7.446192 2.721359 5.605304 41 H 3.370726 5.072575 3.962792 3.171968 4.532809 42 H 3.392136 7.830571 4.570710 6.933283 6.069033 43 H 2.137076 7.948898 3.992101 6.554008 4.565629 44 H 2.782569 5.163053 2.722126 3.628020 2.586209 45 H 4.090221 4.591415 3.808338 2.538062 3.046385 46 H 4.260318 7.269226 6.114819 2.653813 3.062900 47 H 4.434318 8.503272 6.749936 3.907186 2.521305 48 H 3.081558 7.765037 5.607044 3.746999 2.483109 36 37 38 39 40 36 H 0.000000 37 H 2.328049 0.000000 38 H 4.728860 2.465468 0.000000 39 H 6.299252 4.962003 4.303642 0.000000 40 H 4.751352 4.299710 4.961693 2.480637 0.000000 41 H 8.202770 8.753083 10.021268 7.285116 5.412150 42 H 11.087141 12.185245 13.847118 11.531412 9.470561 43 H 9.701332 11.098798 13.062362 11.496539 9.200355 44 H 5.989135 7.011889 8.963359 8.245982 6.068564 45 H 4.769107 5.413711 7.233742 6.616952 4.559724 46 H 5.820318 6.876527 8.444990 6.332798 3.988935 47 H 5.433263 7.021615 8.913730 7.531947 5.130850 48 H 6.732630 8.118949 9.920561 8.039827 5.652134 41 42 43 44 45 41 H 0.000000 42 H 4.292678 0.000000 43 H 4.956687 2.526108 0.000000 44 H 4.440076 5.927125 4.490339 0.000000 45 H 4.541059 7.158075 6.057554 1.774109 0.000000 46 H 3.534657 6.466843 6.097168 4.762085 4.392524 47 H 4.927247 6.936412 6.018068 4.930985 4.839282 48 H 3.568663 5.199797 4.593116 4.426677 4.739097 46 47 48 46 H 0.000000 47 H 1.777078 0.000000 48 H 1.773067 1.774172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337911 0.0739914 0.0660579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.5909951584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5366123363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.002837 0.001103 -0.000371 Rot= 1.000000 0.000023 -0.000010 -0.000191 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 3.33D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2361 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3083 752. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25172777 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000114205 0.000113611 -0.000047365 2 9 0.000047720 0.000162157 0.000012938 3 9 0.000115578 -0.000038078 -0.000066887 4 8 0.000085943 0.000217114 0.000054451 5 7 0.000543368 -0.000048178 0.000213612 6 7 -0.000113631 -0.000298624 0.000210284 7 7 0.000083230 0.000207997 -0.000156168 8 7 0.000140177 0.000085680 -0.000052140 9 7 -0.000010672 0.000036432 -0.000043272 10 6 -0.000555354 0.000058244 -0.000295755 11 6 -0.000009622 0.000019237 0.000160372 12 6 0.000064046 -0.000133662 -0.000161785 13 6 -0.000257329 0.000061908 -0.000023494 14 6 0.000183786 0.000066961 0.000104965 15 6 0.000021776 -0.000010153 0.000052022 16 6 -0.000375439 -0.000025682 -0.000035835 17 6 0.000018459 -0.000069536 -0.000091110 18 6 0.000117379 -0.000013396 0.000017031 19 6 0.000053390 -0.000083145 0.000122267 20 6 0.000085998 -0.000031287 -0.000009189 21 6 0.000010909 -0.000011916 -0.000148253 22 6 0.000130398 -0.000058509 -0.000046494 23 6 -0.000060570 0.000053260 -0.000037143 24 6 -0.000009760 -0.000013692 0.000126269 25 6 -0.000182559 0.000089702 0.000030842 26 6 -0.000065223 -0.000163737 -0.000066319 27 6 0.000026438 0.000022198 0.000075861 28 6 -0.000257053 0.000114657 0.000155455 29 6 0.000152951 -0.000069049 -0.000079847 30 6 -0.000036236 -0.000021704 0.000076687 31 6 -0.000006086 0.000043238 -0.000021825 32 1 -0.000051959 -0.000013020 -0.000017681 33 1 0.000062395 0.000018662 -0.000056985 34 1 -0.000035034 -0.000231435 0.000103925 35 1 0.000036426 -0.000035005 0.000022651 36 1 -0.000018559 0.000011557 -0.000037765 37 1 -0.000010720 0.000002987 -0.000012448 38 1 0.000028383 -0.000010789 -0.000012803 39 1 -0.000015676 0.000010519 0.000033055 40 1 -0.000010565 0.000010395 -0.000001921 41 1 0.000011301 -0.000000157 -0.000004721 42 1 -0.000012859 0.000003556 0.000023545 43 1 -0.000000280 -0.000000842 -0.000005465 44 1 -0.000025450 0.000107393 -0.000135865 45 1 -0.000007294 -0.000054992 0.000047845 46 1 0.000007342 -0.000018373 -0.000015470 47 1 -0.000017895 -0.000048554 0.000007524 48 1 0.000004229 -0.000013950 0.000032405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555354 RMS 0.000116632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431165 RMS 0.000092811 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= -6.28D-05 DEPred=-6.63D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 2.5227D-01 2.8666D-01 Trust test= 9.48D-01 RLast= 9.56D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00331 0.00569 0.00735 0.00881 Eigenvalues --- 0.01164 0.01203 0.01293 0.01515 0.01684 Eigenvalues --- 0.01702 0.01714 0.01751 0.01802 0.01993 Eigenvalues --- 0.02016 0.02066 0.02087 0.02127 0.02135 Eigenvalues --- 0.02169 0.02170 0.02177 0.02183 0.02200 Eigenvalues --- 0.02204 0.02210 0.02217 0.02227 0.02231 Eigenvalues --- 0.02243 0.02246 0.02272 0.02362 0.02430 Eigenvalues --- 0.02466 0.02521 0.02557 0.04357 0.04574 Eigenvalues --- 0.04955 0.05409 0.05547 0.05594 0.05650 Eigenvalues --- 0.05915 0.06676 0.07347 0.09417 0.12563 Eigenvalues --- 0.15639 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16304 0.16500 Eigenvalues --- 0.17405 0.19146 0.20652 0.21856 0.22013 Eigenvalues --- 0.22387 0.22800 0.23243 0.23487 0.23728 Eigenvalues --- 0.23761 0.24336 0.24628 0.24878 0.24987 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25157 Eigenvalues --- 0.26331 0.26849 0.27452 0.29160 0.29823 Eigenvalues --- 0.30709 0.31134 0.33269 0.34269 0.34434 Eigenvalues --- 0.34452 0.34581 0.34696 0.34734 0.35287 Eigenvalues --- 0.35354 0.35360 0.35391 0.35425 0.35437 Eigenvalues --- 0.35633 0.35853 0.35883 0.35908 0.36099 Eigenvalues --- 0.37967 0.39905 0.41050 0.41591 0.42312 Eigenvalues --- 0.42920 0.43081 0.44870 0.45344 0.45798 Eigenvalues --- 0.46561 0.46691 0.46833 0.46868 0.47511 Eigenvalues --- 0.47751 0.47875 0.48026 0.49369 0.51959 Eigenvalues --- 0.52155 0.53393 0.54265 0.56253 0.59308 Eigenvalues --- 0.62794 0.63880 1.26129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.17142386D-05. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.82337 0.11757 -0.03667 0.09573 0.00000 Iteration 1 RMS(Cart)= 0.00872149 RMS(Int)= 0.00002568 Iteration 2 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28496 -0.00020 -0.00010 -0.00113 -0.00123 3.28373 R2 3.24280 0.00004 -0.00007 -0.00003 -0.00010 3.24270 R3 2.56483 0.00001 -0.00009 -0.00022 -0.00031 2.56452 R4 2.53813 0.00014 0.00023 0.00095 0.00118 2.53931 R5 2.64988 0.00008 0.00020 0.00080 0.00100 2.65089 R6 1.84458 0.00020 0.00014 0.00115 0.00129 1.84587 R7 2.54959 -0.00030 0.00006 -0.00062 -0.00056 2.54903 R8 2.54486 0.00006 -0.00018 -0.00026 -0.00045 2.54441 R9 2.72120 -0.00006 0.00023 0.00061 0.00084 2.72204 R10 2.49666 0.00000 0.00002 0.00004 0.00006 2.49672 R11 2.56649 -0.00001 0.00003 0.00007 0.00010 2.56659 R12 2.49371 -0.00026 0.00023 0.00002 0.00025 2.49396 R13 2.46214 0.00005 0.00005 0.00042 0.00047 2.46261 R14 2.60022 -0.00008 0.00004 -0.00001 0.00003 2.60025 R15 2.19746 -0.00005 0.00003 0.00004 0.00007 2.19753 R16 2.04347 -0.00005 0.00003 -0.00014 -0.00012 2.04336 R17 2.04234 0.00001 -0.00002 -0.00007 -0.00009 2.04225 R18 2.93856 -0.00024 -0.00000 -0.00072 -0.00073 2.93783 R19 2.06155 0.00012 -0.00006 0.00016 0.00010 2.06165 R20 2.06222 0.00006 -0.00005 -0.00002 -0.00007 2.06214 R21 2.95482 -0.00023 -0.00006 0.00003 -0.00003 2.95479 R22 2.87297 -0.00008 0.00004 -0.00063 -0.00060 2.87237 R23 2.89675 0.00002 0.00001 0.00012 0.00013 2.89688 R24 2.83825 -0.00026 -0.00000 -0.00004 -0.00005 2.83820 R25 2.06645 -0.00005 -0.00006 -0.00018 -0.00024 2.06621 R26 2.06387 0.00001 0.00002 0.00006 0.00007 2.06394 R27 2.06574 0.00004 -0.00003 0.00010 0.00007 2.06581 R28 2.06582 -0.00004 0.00000 -0.00012 -0.00012 2.06571 R29 2.59152 0.00005 0.00001 -0.00001 0.00001 2.59153 R30 2.04265 -0.00002 0.00002 -0.00006 -0.00004 2.04261 R31 2.77220 0.00001 0.00001 0.00012 0.00013 2.77234 R32 2.70157 0.00010 -0.00006 0.00012 0.00007 2.70164 R33 2.65058 -0.00010 0.00008 -0.00007 0.00001 2.65059 R34 2.65022 -0.00017 0.00008 -0.00021 -0.00012 2.65009 R35 2.61870 0.00009 0.00001 0.00024 0.00025 2.61895 R36 2.05169 0.00001 -0.00003 -0.00007 -0.00009 2.05160 R37 2.65056 -0.00015 0.00006 -0.00025 -0.00019 2.65037 R38 2.05079 -0.00002 -0.00001 -0.00009 -0.00010 2.05068 R39 2.64873 -0.00009 0.00005 -0.00012 -0.00007 2.64867 R40 2.62025 0.00011 -0.00000 0.00027 0.00027 2.62052 R41 2.05091 -0.00003 -0.00001 -0.00013 -0.00013 2.05078 R42 2.04983 0.00000 -0.00001 -0.00004 -0.00004 2.04979 R43 2.63555 -0.00009 0.00003 -0.00025 -0.00021 2.63534 R44 2.63879 0.00007 0.00002 0.00012 0.00014 2.63893 R45 2.62263 -0.00007 -0.00002 -0.00027 -0.00029 2.62235 R46 2.04654 0.00001 -0.00000 0.00004 0.00004 2.04657 R47 2.62351 -0.00011 -0.00002 -0.00029 -0.00031 2.62319 R48 2.63000 0.00005 -0.00000 0.00016 0.00015 2.63015 R49 2.04978 -0.00002 0.00000 -0.00007 -0.00007 2.04971 R50 2.61985 -0.00003 0.00002 -0.00002 0.00000 2.61985 R51 2.05034 0.00000 -0.00001 -0.00001 -0.00002 2.05032 A1 1.56348 -0.00010 0.00003 -0.00001 0.00001 1.56349 A2 1.85582 0.00012 -0.00036 -0.00006 -0.00042 1.85540 A3 1.91485 0.00025 -0.00003 0.00130 0.00126 1.91611 A4 2.10430 -0.00000 0.00026 0.00053 0.00079 2.10508 A5 2.25859 -0.00025 -0.00019 -0.00147 -0.00166 2.25692 A6 1.78537 -0.00042 0.00017 -0.00208 -0.00191 1.78346 A7 1.78473 -0.00031 0.00009 -0.00171 -0.00163 1.78311 A8 1.96292 -0.00003 -0.00008 0.00024 0.00016 1.96308 A9 2.01194 0.00043 -0.00020 0.00227 0.00207 2.01401 A10 2.12130 -0.00023 0.00009 -0.00128 -0.00119 2.12011 A11 2.14992 -0.00020 0.00011 -0.00098 -0.00088 2.14904 A12 1.92780 0.00005 -0.00002 0.00023 0.00021 1.92800 A13 2.14329 0.00005 -0.00002 0.00053 0.00051 2.14380 A14 2.21208 -0.00010 0.00004 -0.00076 -0.00072 2.21136 A15 1.94137 0.00018 0.00001 0.00140 0.00141 1.94278 A16 1.91006 -0.00010 -0.00021 -0.00138 -0.00159 1.90847 A17 1.86082 -0.00002 0.00019 -0.00001 0.00018 1.86100 A18 1.93231 -0.00004 0.00008 0.00042 0.00051 1.93281 A19 1.91897 -0.00009 -0.00000 -0.00093 -0.00093 1.91804 A20 1.89854 0.00007 -0.00008 0.00046 0.00038 1.89892 A21 1.92004 0.00005 -0.00014 -0.00059 -0.00073 1.91931 A22 1.92934 -0.00010 -0.00013 0.00142 0.00129 1.93064 A23 1.87054 -0.00001 0.00021 -0.00062 -0.00041 1.87013 A24 1.91305 -0.00005 -0.00007 -0.00042 -0.00049 1.91256 A25 1.90000 -0.00007 0.00004 0.00025 0.00029 1.90029 A26 1.93030 0.00019 0.00010 -0.00006 0.00005 1.93034 A27 1.93729 0.00015 0.00004 0.00083 0.00088 1.93816 A28 1.91523 -0.00021 -0.00018 0.00099 0.00082 1.91604 A29 1.89024 0.00003 0.00010 -0.00048 -0.00037 1.88987 A30 1.91580 -0.00003 -0.00005 -0.00078 -0.00084 1.91496 A31 1.91036 -0.00003 -0.00006 -0.00019 -0.00025 1.91011 A32 1.89425 0.00009 0.00015 -0.00040 -0.00026 1.89399 A33 1.91847 0.00002 0.00016 0.00052 0.00068 1.91915 A34 1.93158 0.00002 -0.00014 -0.00013 -0.00027 1.93131 A35 1.92746 -0.00000 0.00002 -0.00002 -0.00001 1.92746 A36 1.89926 -0.00002 -0.00005 -0.00032 -0.00037 1.89889 A37 1.89290 -0.00001 0.00007 0.00006 0.00012 1.89303 A38 1.89338 -0.00000 -0.00005 -0.00011 -0.00016 1.89321 A39 1.98096 0.00014 0.00004 0.00005 0.00010 1.98105 A40 2.14889 0.00025 0.00020 0.00094 0.00114 2.15003 A41 2.15333 -0.00039 -0.00025 -0.00099 -0.00124 2.15210 A42 1.92646 0.00009 -0.00002 0.00037 0.00035 1.92681 A43 2.11095 -0.00008 -0.00008 -0.00065 -0.00073 2.11022 A44 2.24539 -0.00001 0.00010 0.00033 0.00043 2.24582 A45 1.99085 -0.00010 0.00003 -0.00066 -0.00063 1.99022 A46 2.08319 0.00004 0.00000 0.00040 0.00040 2.08359 A47 2.20907 0.00006 -0.00003 0.00026 0.00023 2.20930 A48 2.11651 0.00003 -0.00006 -0.00012 -0.00018 2.11633 A49 2.08913 0.00003 -0.00000 0.00025 0.00025 2.08938 A50 2.07754 -0.00005 0.00006 -0.00013 -0.00007 2.07748 A51 2.10727 0.00004 -0.00004 0.00010 0.00006 2.10734 A52 2.09652 -0.00003 0.00010 0.00006 0.00016 2.09667 A53 2.07919 -0.00000 -0.00006 -0.00016 -0.00021 2.07898 A54 2.08976 0.00003 -0.00008 -0.00008 -0.00016 2.08960 A55 2.10347 0.00002 -0.00009 -0.00010 -0.00019 2.10328 A56 2.08991 -0.00005 0.00017 0.00017 0.00034 2.09025 A57 2.09271 0.00003 -0.00007 -0.00001 -0.00008 2.09264 A58 2.09559 0.00005 -0.00011 -0.00009 -0.00020 2.09539 A59 2.09488 -0.00008 0.00017 0.00010 0.00027 2.09515 A60 2.09020 0.00005 -0.00013 -0.00011 -0.00023 2.08996 A61 2.09026 -0.00005 0.00017 0.00018 0.00036 2.09061 A62 2.10273 -0.00000 -0.00005 -0.00008 -0.00012 2.10260 A63 2.10665 0.00001 0.00001 0.00012 0.00013 2.10678 A64 2.08081 -0.00002 0.00012 0.00028 0.00040 2.08121 A65 2.09571 0.00001 -0.00013 -0.00040 -0.00053 2.09518 A66 2.09915 -0.00020 0.00005 -0.00070 -0.00064 2.09851 A67 2.13675 0.00018 0.00001 0.00053 0.00054 2.13729 A68 2.04655 0.00002 -0.00007 0.00009 0.00002 2.04657 A69 2.09445 -0.00001 -0.00001 -0.00025 -0.00026 2.09419 A70 2.08583 0.00002 0.00009 0.00037 0.00047 2.08630 A71 2.10284 -0.00000 -0.00008 -0.00011 -0.00019 2.10265 A72 2.07302 -0.00004 -0.00009 -0.00046 -0.00056 2.07247 A73 2.07685 -0.00003 0.00000 -0.00008 -0.00008 2.07678 A74 2.13331 0.00007 0.00009 0.00055 0.00064 2.13394 A75 2.06520 -0.00004 -0.00007 -0.00037 -0.00044 2.06476 A76 2.09696 0.00003 0.00014 0.00059 0.00073 2.09768 A77 2.12103 0.00000 -0.00006 -0.00022 -0.00028 2.12074 A78 2.08178 0.00001 0.00001 0.00007 0.00008 2.08186 A79 2.12089 -0.00001 -0.00008 -0.00028 -0.00037 2.12053 A80 2.08051 -0.00000 0.00007 0.00021 0.00029 2.08080 A81 2.08430 0.00010 -0.00004 0.00011 0.00006 2.08436 A82 2.05376 -0.00005 -0.00001 -0.00005 -0.00006 2.05370 A83 2.14508 -0.00005 0.00005 -0.00008 -0.00003 2.14505 A84 3.13964 0.00005 0.00015 0.00166 0.00181 3.14145 A85 3.14449 -0.00004 -0.00013 -0.00082 -0.00096 3.14353 D1 0.00117 -0.00007 0.00003 -0.00183 -0.00180 -0.00063 D2 -3.14132 -0.00004 -0.00007 -0.00365 -0.00372 3.13814 D3 0.00698 0.00006 -0.00001 0.00197 0.00196 0.00894 D4 -3.10736 0.00002 -0.00016 0.00025 0.00009 -3.10727 D5 1.22055 0.00008 0.00188 0.01179 0.01367 1.23422 D6 -0.89465 0.00017 0.00215 0.01177 0.01392 -0.88072 D7 -2.99952 0.00001 0.00197 0.01140 0.01337 -2.98615 D8 0.01095 0.00002 -0.00007 0.00006 -0.00001 0.01094 D9 3.05065 0.00003 0.00020 0.00336 0.00357 3.05422 D10 -0.01347 -0.00002 0.00010 -0.00011 -0.00001 -0.01347 D11 3.13431 -0.00002 0.00031 0.00074 0.00105 3.13536 D12 -3.04146 -0.00005 -0.00024 -0.00397 -0.00421 -3.04567 D13 0.10632 -0.00005 -0.00003 -0.00312 -0.00315 0.10317 D14 -1.58258 0.00001 0.00029 0.00307 0.00336 -1.57922 D15 2.55997 0.00001 0.00032 0.00256 0.00288 2.56285 D16 0.50942 -0.00000 0.00041 0.00273 0.00315 0.51257 D17 1.43475 0.00006 0.00065 0.00731 0.00796 1.44271 D18 -0.70588 0.00006 0.00067 0.00680 0.00747 -0.69841 D19 -2.75643 0.00004 0.00077 0.00698 0.00774 -2.74869 D20 -0.00534 -0.00002 0.00003 -0.00001 0.00002 -0.00532 D21 3.12829 0.00000 0.00003 0.00037 0.00041 3.12870 D22 -0.00235 0.00001 0.00003 -0.00004 -0.00001 -0.00236 D23 -3.13584 -0.00001 0.00002 -0.00043 -0.00041 -3.13625 D24 0.00934 0.00000 -0.00007 0.00008 0.00000 0.00934 D25 -3.13874 0.00000 -0.00030 -0.00081 -0.00110 -3.13984 D26 -0.00907 0.00006 -0.00004 0.00116 0.00111 -0.00796 D27 3.13343 0.00002 0.00006 0.00298 0.00303 3.13646 D28 0.01482 -0.00001 0.00004 0.00041 0.00045 0.01526 D29 -3.13865 -0.00002 0.00009 -0.00025 -0.00015 -3.13880 D30 0.90767 0.00005 0.00219 -0.00539 -0.00321 0.90447 D31 3.03259 -0.00008 0.00189 -0.00428 -0.00239 3.03021 D32 -1.13718 0.00007 0.00200 -0.00445 -0.00246 -1.13963 D33 3.03543 0.00001 0.00199 -0.00590 -0.00391 3.03152 D34 -1.12283 -0.00011 0.00169 -0.00478 -0.00309 -1.12593 D35 0.99058 0.00004 0.00180 -0.00496 -0.00316 0.98742 D36 -1.14948 0.00002 0.00195 -0.00566 -0.00371 -1.15319 D37 0.97545 -0.00011 0.00164 -0.00454 -0.00289 0.97255 D38 3.08886 0.00004 0.00175 -0.00471 -0.00296 3.08590 D39 -1.02871 0.00002 -0.00374 0.00252 -0.00122 -1.02993 D40 1.09192 -0.00007 -0.00390 0.00275 -0.00115 1.09077 D41 -3.12628 -0.00006 -0.00376 0.00255 -0.00121 -3.12749 D42 3.13514 0.00005 -0.00343 0.00261 -0.00082 3.13432 D43 -1.02742 -0.00003 -0.00359 0.00284 -0.00075 -1.02816 D44 1.03757 -0.00003 -0.00345 0.00264 -0.00081 1.03677 D45 1.04012 0.00006 -0.00350 0.00261 -0.00089 1.03923 D46 -3.12243 -0.00003 -0.00365 0.00284 -0.00082 -3.12325 D47 -1.05744 -0.00002 -0.00352 0.00264 -0.00088 -1.05832 D48 -0.04682 0.00005 0.00126 0.01076 0.01202 -0.03480 D49 3.13728 0.00012 0.00119 0.01311 0.01430 -3.13160 D50 2.02928 0.00007 0.00122 0.00985 0.01107 2.04035 D51 -1.06982 0.00014 0.00116 0.01220 0.01336 -1.05646 D52 -2.15109 0.00008 0.00123 0.00945 0.01068 -2.14041 D53 1.03301 0.00014 0.00116 0.01180 0.01296 1.04597 D54 1.00330 -0.00011 0.00029 -0.00033 -0.00004 1.00326 D55 3.10169 -0.00011 0.00024 -0.00047 -0.00023 3.10146 D56 -1.08460 -0.00010 0.00009 -0.00071 -0.00062 -1.08521 D57 -1.11700 0.00008 0.00052 -0.00160 -0.00108 -1.11808 D58 0.98139 0.00008 0.00047 -0.00174 -0.00127 0.98012 D59 3.07829 0.00009 0.00032 -0.00198 -0.00166 3.07663 D60 3.08886 0.00001 0.00041 -0.00052 -0.00011 3.08875 D61 -1.09593 0.00001 0.00035 -0.00066 -0.00030 -1.09624 D62 1.00097 0.00001 0.00021 -0.00090 -0.00069 1.00028 D63 2.34831 -0.00004 0.00055 -0.00154 -0.00099 2.34732 D64 -0.79427 -0.00000 0.00044 -0.00354 -0.00309 -0.79737 D65 -1.80141 -0.00001 0.00046 -0.00037 0.00009 -1.80131 D66 1.33920 0.00003 0.00035 -0.00236 -0.00201 1.33719 D67 0.28580 -0.00001 0.00044 -0.00130 -0.00086 0.28494 D68 -2.85678 0.00003 0.00033 -0.00329 -0.00296 -2.85974 D69 -0.01361 -0.00004 -0.00001 -0.00178 -0.00179 -0.01540 D70 3.14086 -0.00003 -0.00007 -0.00107 -0.00114 3.13972 D71 3.09806 0.00000 0.00014 0.00010 0.00024 3.09830 D72 -0.03065 0.00001 0.00008 0.00081 0.00089 -0.02976 D73 2.84998 0.00002 0.00011 0.00144 0.00155 2.85153 D74 -0.29036 0.00001 0.00016 0.00145 0.00161 -0.28875 D75 -0.30511 0.00001 0.00018 0.00069 0.00087 -0.30424 D76 2.83774 0.00000 0.00023 0.00069 0.00092 2.83866 D77 3.13009 0.00000 0.00010 0.00042 0.00052 3.13061 D78 -0.03342 -0.00000 0.00023 0.00060 0.00083 -0.03259 D79 -0.01275 0.00000 0.00005 0.00041 0.00046 -0.01228 D80 3.10692 0.00000 0.00018 0.00060 0.00078 3.10771 D81 -3.13357 0.00000 -0.00010 -0.00033 -0.00043 -3.13400 D82 0.00079 0.00000 -0.00015 -0.00045 -0.00060 0.00019 D83 0.00925 -0.00000 -0.00006 -0.00033 -0.00038 0.00887 D84 -3.13958 0.00000 -0.00010 -0.00045 -0.00055 -3.14012 D85 0.00708 -0.00000 0.00000 -0.00016 -0.00016 0.00692 D86 3.13800 -0.00000 0.00004 -0.00013 -0.00009 3.13791 D87 -3.11281 -0.00000 -0.00013 -0.00035 -0.00048 -3.11328 D88 0.01811 -0.00000 -0.00009 -0.00032 -0.00041 0.01770 D89 3.14039 -0.00000 -0.00005 -0.00026 -0.00031 3.14008 D90 0.00220 0.00000 -0.00005 -0.00018 -0.00024 0.00196 D91 0.00939 0.00000 -0.00009 -0.00029 -0.00038 0.00901 D92 -3.12881 0.00000 -0.00009 -0.00021 -0.00030 -3.12910 D93 3.13936 0.00000 0.00005 0.00035 0.00040 3.13976 D94 0.00064 -0.00000 0.00009 0.00030 0.00039 0.00103 D95 -0.00564 0.00000 0.00005 0.00027 0.00032 -0.00532 D96 3.13883 -0.00000 0.00010 0.00021 0.00031 3.13914 D97 -0.00016 -0.00000 0.00001 -0.00001 -0.00001 -0.00017 D98 -3.13446 -0.00000 0.00005 0.00011 0.00016 -3.13430 D99 3.13854 0.00000 -0.00004 0.00004 -0.00000 3.13853 D100 0.00424 0.00000 0.00000 0.00016 0.00016 0.00441 D101 -3.10008 0.00001 -0.00009 0.00070 0.00061 -3.09946 D102 0.02983 0.00003 0.00019 0.00163 0.00182 0.03165 D103 0.00116 -0.00005 -0.00003 -0.00151 -0.00154 -0.00038 D104 3.13107 -0.00003 0.00025 -0.00059 -0.00034 3.13073 D105 -0.03315 0.00006 0.00027 0.00178 0.00205 -0.03110 D106 3.09758 -0.00002 0.00010 -0.00057 -0.00048 3.09710 D107 -3.13345 0.00013 0.00021 0.00408 0.00429 -3.12916 D108 -0.00272 0.00005 0.00003 0.00173 0.00176 -0.00096 D109 3.14024 0.00002 -0.00002 0.00053 0.00051 3.14075 D110 0.00124 0.00001 -0.00000 0.00023 0.00023 0.00147 D111 0.01045 0.00000 -0.00030 -0.00041 -0.00071 0.00974 D112 -3.12855 -0.00000 -0.00028 -0.00071 -0.00099 -3.12954 D113 -3.14114 0.00002 0.00005 0.00063 0.00068 -3.14047 D114 -0.00056 -0.00001 0.00004 -0.00028 -0.00024 -0.00080 D115 -0.00215 0.00002 0.00003 0.00093 0.00096 -0.00120 D116 3.13843 -0.00001 0.00003 0.00001 0.00004 3.13847 D117 0.00063 -0.00002 -0.00003 -0.00074 -0.00077 -0.00014 D118 -3.14108 -0.00004 -0.00008 -0.00152 -0.00161 3.14050 D119 -3.13995 0.00000 -0.00002 0.00018 0.00016 -3.13978 D120 0.00153 -0.00002 -0.00008 -0.00060 -0.00068 0.00086 D121 3.13275 -0.00009 -0.00017 -0.00292 -0.00309 3.12966 D122 0.00184 -0.00001 -0.00000 -0.00060 -0.00060 0.00123 D123 -0.00873 -0.00007 -0.00012 -0.00215 -0.00227 -0.01100 D124 -3.13964 0.00001 0.00005 0.00016 0.00022 -3.13943 Item Value Threshold Converged? Maximum Force 0.000431 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.054207 0.000006 NO RMS Displacement 0.008727 0.000004 NO Predicted change in Energy=-1.087824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999569 7.957347 6.686346 2 9 0 -2.034952 10.803211 2.832326 3 9 0 2.425596 9.508603 0.022167 4 8 0 1.048634 8.397171 4.471320 5 7 0 1.092194 11.131852 5.112366 6 7 0 2.078580 10.836523 5.983758 7 7 0 2.765778 12.406930 4.503590 8 7 0 -0.524402 7.364231 6.472267 9 7 0 3.820623 4.308216 11.934266 10 6 0 3.055172 11.628715 5.578434 11 6 0 1.521437 12.058708 4.235095 12 6 0 -0.147643 10.398847 5.131934 13 6 0 -0.089962 9.165672 4.187033 14 6 0 -1.388114 8.311486 4.360362 15 6 0 -1.371002 7.089774 3.434568 16 6 0 -1.514914 7.863511 5.788290 17 6 0 -2.204509 7.279067 8.047356 18 6 0 -0.886347 7.034973 7.758321 19 6 0 3.023101 4.774903 11.228248 20 6 0 0.115880 6.462537 8.663924 21 6 0 -0.090304 6.430653 10.050954 22 6 0 0.857988 5.875595 10.895549 23 6 0 2.041521 5.346696 10.360237 24 6 0 2.263338 5.382515 8.976750 25 6 0 1.305913 5.936673 8.140543 26 6 0 0.043430 9.650882 2.752755 27 6 0 1.180334 9.337690 2.008334 28 6 0 1.319572 9.825125 0.716555 29 6 0 0.357869 10.629116 0.120197 30 6 0 -0.781387 10.949169 0.852874 31 6 0 -0.917996 10.459233 2.142568 32 1 0 4.011260 11.649812 6.083069 33 1 0 0.900200 12.444356 3.439307 34 1 0 0.885483 7.975050 5.336953 35 1 0 -2.248085 8.941062 4.116261 36 1 0 -2.743934 7.077798 8.962160 37 1 0 -0.990820 6.861099 10.478086 38 1 0 0.696117 5.855985 11.968403 39 1 0 3.181636 4.974115 8.567290 40 1 0 1.469560 5.960790 7.068529 41 1 0 1.954220 8.721608 2.449279 42 1 0 0.502678 10.994028 -0.890922 43 1 0 -1.565093 11.574357 0.437992 44 1 0 -0.965184 11.063881 4.849816 45 1 0 -0.300338 10.070980 6.161491 46 1 0 -0.485597 6.482504 3.634976 47 1 0 -2.261921 6.475649 3.589993 48 1 0 -1.345401 7.404318 2.387989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887014 0.000000 3 F 8.732130 5.428581 0.000000 4 O 4.635487 4.240736 4.788138 0.000000 5 N 5.412709 3.884023 5.506635 2.809150 0.000000 6 N 5.879701 5.182063 6.117545 3.049376 1.348888 7 N 7.602791 5.330295 5.347819 4.362085 2.190277 8 N 2.554225 5.230441 7.409764 2.746852 4.319454 9 N 9.347291 12.622125 13.072422 8.949807 10.027196 10 C 7.167029 5.842254 5.980246 3.961663 2.077829 11 C 6.577940 4.023921 5.006925 3.699487 1.346446 12 C 4.063324 3.002274 5.789975 2.423675 1.440442 13 C 4.021496 2.880929 4.877678 1.402788 2.473783 14 C 2.851736 2.993659 5.898933 2.440778 3.830392 15 C 3.738846 3.820098 5.648838 2.939180 5.022025 16 C 1.737673 4.201191 7.175105 2.931038 4.235085 17 C 1.715964 6.296419 9.529552 4.961969 5.858872 18 C 2.542756 6.307483 8.771310 4.050199 5.263090 19 C 8.187147 11.507211 12.179539 7.916780 9.030128 20 C 3.981368 7.581231 9.449511 4.710707 5.947206 21 C 4.702681 8.660803 10.787960 6.024673 6.920204 22 C 6.077156 9.882615 11.570936 6.904014 7.818459 23 C 6.762068 10.151878 11.150994 6.706009 7.868253 24 C 6.290779 9.252740 9.860805 5.555407 7.025661 25 C 4.973428 7.938624 8.939821 4.425318 6.017094 26 C 5.253670 2.377786 3.626440 2.352806 2.976734 27 C 6.423452 3.628330 2.350478 2.639739 3.586336 28 C 7.601446 4.084847 1.343745 4.026254 4.591557 29 C 7.843791 3.620987 2.353860 4.938725 5.070871 30 C 6.921035 2.347544 3.612484 4.791119 4.656925 31 C 5.589123 1.357084 4.071782 3.680057 3.648696 32 H 7.946695 6.916701 6.620698 4.685569 3.119534 33 H 6.773826 3.417148 4.756293 4.179329 2.135101 34 H 4.112761 4.774997 5.742010 0.976793 3.171525 35 H 2.852676 2.271897 6.239151 3.360096 4.116947 36 H 2.453220 7.208067 10.609257 6.024281 6.780276 37 H 4.428784 8.665340 11.314036 6.526878 7.167234 38 H 6.780409 10.742518 12.611315 7.923897 8.660075 39 H 7.116525 9.699535 9.703211 5.748390 7.363423 40 H 4.909727 7.326395 7.946836 3.585893 5.541558 41 H 6.563296 4.515893 2.594692 2.239195 3.693832 42 H 8.882688 4.509828 2.595734 5.982923 6.033738 43 H 7.360871 2.558959 4.512854 5.761408 5.395068 44 H 4.142719 2.298395 6.101022 3.363044 2.075176 45 H 3.468252 3.824708 6.740792 2.734601 2.040896 46 H 4.219724 4.659749 5.539378 2.592159 5.127236 47 H 3.510976 4.399247 6.625784 3.927946 5.936997 48 H 4.638748 3.496483 4.923977 3.325271 5.220978 6 7 8 9 10 6 N 0.000000 7 N 2.264799 0.000000 8 N 4.367032 6.334807 0.000000 9 N 9.003447 11.041594 7.619180 0.000000 10 C 1.321207 1.358181 5.638981 9.724825 0.000000 11 C 2.204987 1.319746 5.588248 11.163943 2.083698 12 C 2.423475 3.593776 3.338762 9.955633 3.459763 13 C 3.274529 4.331421 2.942146 9.945209 4.230183 14 C 4.585760 5.835066 2.470512 10.026022 5.677191 15 C 5.695271 6.821136 3.165387 10.340933 6.692471 16 C 4.667998 6.373181 1.303157 8.881503 5.925073 17 C 5.937911 7.972265 2.304543 7.761201 7.258049 18 C 5.137280 7.265618 1.375990 6.857791 6.433502 19 C 8.070937 10.175218 6.473697 1.162885 8.882351 20 C 5.492471 7.724386 2.454867 5.390859 6.696946 21 C 6.376350 8.639811 3.723843 4.831869 7.544356 22 C 7.087055 9.335691 4.867490 3.508962 8.136198 23 C 7.020907 9.201725 5.076487 2.592530 7.959704 24 C 6.224013 8.342901 4.239237 3.510863 7.154758 25 C 5.408999 7.564579 2.858517 4.834043 6.482566 26 C 3.998370 4.251164 4.402951 11.274370 4.578960 27 C 4.342504 4.261475 5.169852 11.436384 4.637826 28 C 5.416867 4.806127 6.525677 12.748670 5.468374 29 C 6.114345 5.307804 7.196296 13.838955 6.169846 30 C 5.875208 5.294825 6.670487 13.714153 6.124695 31 C 4.886364 4.789378 5.336688 12.496674 5.381350 32 H 2.099179 2.149235 6.252192 9.389988 1.081299 33 H 3.232327 2.148134 6.085722 12.119818 3.144048 34 H 3.166996 4.885853 1.910449 8.098473 4.256188 35 H 5.079404 6.107461 3.317867 10.927657 6.122578 36 H 6.801142 8.867661 3.347825 7.719936 8.111109 37 H 6.739748 8.975682 4.064145 5.638054 7.943980 38 H 7.907777 10.145038 5.828549 3.487018 8.928676 39 H 6.500708 8.481352 4.882264 3.491168 7.296093 40 H 5.031939 7.057748 2.510191 5.651009 6.071238 41 H 4.120785 4.296558 4.916347 10.626686 4.410779 42 H 7.054750 6.018195 8.273262 14.838945 6.983597 43 H 6.676546 5.998225 7.431062 14.627613 6.911870 44 H 3.256073 3.980417 4.063748 10.896439 4.124704 45 H 2.505373 4.195993 2.733729 9.138747 3.745122 46 H 5.572187 6.813571 2.971391 9.599441 6.541985 47 H 6.602066 7.828953 3.480812 10.550924 7.666776 48 H 6.035995 6.812025 4.166170 11.287385 6.884004 11 12 13 14 15 11 C 0.000000 12 C 2.518985 0.000000 13 C 3.311885 1.554634 0.000000 14 C 4.745825 2.547778 1.563610 0.000000 15 C 5.804942 3.915051 2.552767 1.532960 0.000000 16 C 5.406619 2.954347 2.508014 1.501911 2.481811 17 C 7.159678 4.739559 4.788808 3.914883 4.691309 18 C 6.591545 4.331194 4.234171 3.664338 4.351176 19 C 10.208477 8.879606 8.862772 8.895734 9.241656 20 C 7.273737 5.295180 5.233723 4.919476 5.472696 21 C 8.252087 6.320333 6.470386 6.132265 6.771350 22 C 9.112228 7.395293 7.531760 7.327155 7.880917 23 C 9.101591 7.592879 7.565464 7.520031 7.915081 24 C 8.222242 6.764541 6.541535 6.574420 6.843898 25 C 7.264867 5.574545 5.291989 5.214143 5.535496 26 C 3.190527 2.501291 1.519992 2.535292 3.004125 27 C 3.532528 3.556186 2.527839 3.630711 3.687355 28 C 4.172501 4.688011 3.803404 4.785394 4.702013 29 C 4.508881 5.042428 4.345271 5.137983 5.147912 30 C 4.239516 4.360601 3.843897 4.430346 4.680569 31 C 3.589962 3.087621 2.557103 3.122890 3.636995 32 H 3.127527 4.445901 5.156154 6.577642 7.535068 33 H 1.080712 2.854307 3.505608 4.813039 5.816351 34 H 4.277242 2.642759 1.921299 2.497231 3.081315 35 H 4.893173 2.751107 2.170933 1.093390 2.158992 36 H 8.083811 5.695676 5.848472 4.953461 5.695556 37 H 8.503030 6.465907 6.760174 6.299842 7.057477 38 H 9.947813 8.251474 8.492448 8.261706 8.866879 39 H 8.468509 7.232807 6.889061 7.051163 7.179649 40 H 6.724259 5.105105 4.583274 4.585437 4.748585 41 H 3.809550 3.798367 2.719496 3.871903 3.832855 42 H 5.333617 6.087032 5.429524 6.192505 6.120763 43 H 4.917241 5.042230 4.693941 5.105159 5.397095 44 H 2.747880 1.090979 2.192828 2.827387 4.238059 45 H 3.313749 1.091238 2.182276 2.742835 4.179715 46 H 5.956709 4.206286 2.767794 2.164693 1.092191 47 H 6.774991 4.715850 3.508573 2.174236 1.093180 48 H 5.770088 4.234509 2.813370 2.171413 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.433207 0.000000 18 C 2.227688 1.371377 0.000000 19 C 7.728274 6.611869 5.694918 0.000000 20 C 3.590472 2.535958 1.467058 4.227978 0.000000 21 C 4.717298 3.033822 2.501011 3.717636 1.402634 22 C 5.972149 4.411443 3.772143 2.451514 2.423917 23 C 6.315480 5.206942 4.265285 1.429646 2.798334 24 C 5.531438 4.941897 3.759748 2.452687 2.424022 25 C 4.147634 3.759491 2.481605 3.719188 1.402369 26 C 3.851962 6.221861 5.723911 10.221917 6.716600 27 C 4.870897 7.222526 6.529627 10.450915 7.327786 28 C 6.132270 8.523040 7.889074 11.785687 8.713010 29 C 6.578995 8.979336 8.532695 12.836045 9.508639 30 C 5.866659 8.200945 7.938334 12.658755 9.052483 31 C 4.515016 6.828989 6.577479 11.418994 7.718196 32 H 6.705339 7.848415 6.934678 8.643708 6.981591 33 H 5.686356 7.586406 7.148920 11.135296 7.980848 34 H 2.445006 4.168781 3.144225 7.036882 3.734798 35 H 2.119985 4.268213 4.330370 9.783795 5.693211 36 H 3.493034 1.080905 2.213976 6.610383 2.940413 37 H 4.824282 2.748852 2.727319 4.585467 2.162134 38 H 6.863863 5.080689 4.649623 2.670472 3.409423 39 H 6.174872 5.881641 4.631421 2.673109 3.409340 40 H 3.763834 4.024269 2.679549 4.595985 2.151623 41 H 4.890830 7.121406 6.252958 9.684486 6.863286 42 H 7.647398 10.051001 9.613163 13.852953 10.582018 43 H 6.511420 8.761324 8.640250 13.554103 9.829666 44 H 3.380134 5.107349 4.969680 9.805205 6.073589 45 H 2.547037 3.870031 3.480030 8.047714 4.410926 46 H 2.757433 4.801902 4.179449 8.537250 5.064828 47 H 2.704938 4.529554 4.424929 9.442823 5.603470 48 H 3.435351 5.725573 5.402556 10.205283 6.512269 21 22 23 24 25 21 C 0.000000 22 C 1.385889 0.000000 23 C 2.411492 1.402513 0.000000 24 C 2.791440 2.428976 1.401614 0.000000 25 C 2.417252 2.791849 2.411686 1.386721 0.000000 26 C 7.978188 9.012291 8.966168 7.866706 6.664644 27 C 8.645758 9.543197 9.296449 8.085489 7.013322 28 C 10.032008 10.928118 10.657304 9.426467 8.380683 29 C 10.791102 11.787887 11.644615 10.468818 9.340437 30 C 10.271283 11.370313 11.390630 10.308023 9.088018 31 C 8.913871 10.038851 10.120615 9.088454 7.834222 32 H 7.733470 8.151359 7.867864 7.120928 6.647710 33 H 8.992197 9.937100 9.978911 9.076950 8.038418 34 H 5.055604 5.941923 5.786022 4.676306 3.491685 35 H 6.795495 8.062476 8.384952 7.525991 6.152407 36 H 2.940411 4.261118 5.277491 5.286490 4.287013 37 H 1.085659 2.136254 3.391518 3.876824 3.404946 38 H 2.150654 1.085174 2.157704 3.410329 3.876967 39 H 3.876642 3.410688 2.157159 1.085228 2.151039 40 H 3.398353 3.876514 3.396997 2.146111 1.084701 41 H 8.198415 8.980032 8.601215 7.338458 6.369195 42 H 11.870159 12.854785 12.682624 11.487382 10.382167 43 H 11.001897 12.153506 12.257339 11.220792 9.967721 44 H 7.020260 8.172708 8.490654 7.728703 6.501925 45 H 5.331418 6.430729 6.740373 6.039852 4.856870 46 H 6.428352 7.408743 7.273617 6.107468 4.879300 47 H 6.816300 7.966494 8.101255 7.119695 5.807533 48 H 7.825875 8.920229 8.902908 7.779618 6.501948 26 27 28 29 30 26 C 0.000000 27 C 1.394561 0.000000 28 C 2.409358 1.387685 0.000000 29 C 2.825982 2.430903 1.388134 0.000000 30 C 2.444467 2.789318 2.386647 1.391817 0.000000 31 C 1.396460 2.383037 2.728061 2.397223 1.386366 32 H 5.552512 5.473894 6.274882 7.067173 7.128486 33 H 3.001484 3.431841 3.801266 3.821742 3.428259 34 H 3.193047 3.608799 4.995927 5.876818 5.633010 35 H 2.759354 4.044098 5.006769 5.060539 4.102852 36 H 7.276461 8.298355 9.594263 10.020647 9.197806 37 H 8.278485 9.087581 10.459964 11.104179 10.459488 38 H 9.987763 10.562183 11.947671 12.777996 12.315784 39 H 8.095018 8.128094 9.414543 10.550170 10.531811 40 H 5.854617 6.090377 7.436609 8.444433 8.281609 41 H 2.146338 1.083001 2.150084 3.407572 3.872219 42 H 3.910413 3.407104 2.148868 1.084662 2.166023 43 H 3.412511 3.873760 3.385071 2.166162 1.084981 44 H 2.722413 3.956893 4.882466 4.930394 4.002810 45 H 3.451687 4.469767 5.686113 6.102622 5.402226 46 H 3.331187 3.684207 4.790504 5.500864 5.270549 47 H 4.012196 4.747846 5.683549 6.012826 5.449420 48 H 2.666263 3.203343 3.969393 4.294571 3.903929 31 32 33 34 35 31 C 0.000000 32 H 6.422040 0.000000 33 H 2.987990 4.159263 0.000000 34 H 4.430327 4.881705 4.855510 0.000000 35 H 2.823020 7.098243 4.758470 3.498931 0.000000 36 H 7.827834 8.650151 8.519482 5.207673 5.215397 37 H 9.079248 8.201753 9.181130 5.585038 6.810271 38 H 10.970063 8.899199 10.779321 6.964368 8.935444 39 H 9.389918 7.171092 9.343750 4.971218 8.064131 40 H 7.085302 6.308434 7.451984 2.719696 5.605247 41 H 3.370911 5.100021 3.993740 3.168313 4.526185 42 H 3.392106 7.834332 4.583924 6.931608 6.070687 43 H 2.137245 7.935257 3.980259 6.554400 4.574974 44 H 2.774350 5.160351 2.715677 3.633614 2.586562 45 H 4.084603 4.592247 3.805850 2.545380 3.041941 46 H 4.269499 7.274335 6.123921 2.646560 3.063087 47 H 4.446359 8.505303 6.756270 3.899515 2.520993 48 H 3.094416 7.769920 5.616937 3.741519 2.482608 36 37 38 39 40 36 H 0.000000 37 H 2.327745 0.000000 38 H 4.729088 2.465168 0.000000 39 H 6.300301 4.961979 4.303843 0.000000 40 H 4.752586 4.299896 4.961649 2.480125 0.000000 41 H 8.197096 8.751942 10.020396 7.278758 5.403192 42 H 11.088759 12.188765 13.849157 11.527096 9.466848 43 H 9.709282 11.106219 13.067641 11.496962 9.202460 44 H 5.997015 7.024348 8.975321 8.252332 6.073896 45 H 4.772216 5.423385 7.244262 6.624957 4.566062 46 H 5.816644 6.872171 8.440081 6.328630 3.985487 47 H 5.427255 7.014991 8.906835 7.527310 5.127303 48 H 6.729207 8.116063 9.917129 8.036400 5.649357 41 42 43 44 45 41 H 0.000000 42 H 4.292763 0.000000 43 H 4.956714 2.525563 0.000000 44 H 4.446542 5.925839 4.481592 0.000000 45 H 4.548005 7.157750 6.051297 1.774363 0.000000 46 H 3.517410 6.466397 6.108436 4.763912 4.392580 47 H 4.911355 6.938109 6.034692 4.931587 4.835991 48 H 3.553380 5.201218 4.608685 4.426913 4.737358 46 47 48 46 H 0.000000 47 H 1.776906 0.000000 48 H 1.773128 1.774048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335109 0.0739019 0.0660929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0271448230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9728060334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.012899 -0.000052 0.002356 Rot= 1.000000 0.000059 -0.000188 0.000296 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1357 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3026 2456. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25172702 A.U. after 9 cycles NFock= 9 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 -0.000058201 -0.000014209 -0.000038010 2 9 -0.000275285 -0.000196147 0.000004257 3 9 -0.000233331 0.000079993 0.000117327 4 8 -0.000553816 -0.000246208 0.000501090 5 7 -0.000505824 -0.000487188 -0.000062833 6 7 0.000014729 0.000232907 -0.000272208 7 7 -0.000208290 -0.000279707 0.000173996 8 7 0.000078184 0.000054103 -0.000218137 9 7 -0.000136677 0.000062541 -0.000054225 10 6 0.000428840 0.000088540 0.000126544 11 6 0.000034851 0.000197917 0.000042683 12 6 0.000164825 0.000134919 0.000144544 13 6 0.000129691 0.000084884 0.000089552 14 6 0.000275751 0.000053676 0.000037652 15 6 -0.000006732 0.000003932 0.000026454 16 6 0.000072014 -0.000087000 0.000043744 17 6 -0.000010996 0.000083323 0.000074433 18 6 0.000047363 -0.000051179 -0.000129588 19 6 0.000229867 -0.000106065 0.000078580 20 6 0.000023839 -0.000004367 -0.000000181 21 6 0.000093256 -0.000068560 -0.000079238 22 6 -0.000026255 0.000026512 -0.000198362 23 6 0.000014500 -0.000016066 0.000073400 24 6 -0.000194969 0.000080979 0.000064371 25 6 -0.000041664 0.000008758 0.000052471 26 6 0.000077284 0.000089102 -0.000065847 27 6 -0.000038420 -0.000081317 -0.000074729 28 6 0.000240934 -0.000067796 -0.000207463 29 6 0.000002581 -0.000001272 0.000011732 30 6 0.000013016 -0.000031879 0.000027025 31 6 0.000156981 0.000070301 -0.000088044 32 1 0.000034602 0.000017681 0.000014208 33 1 -0.000023472 -0.000045536 -0.000080999 34 1 0.000148825 0.000163611 -0.000229619 35 1 -0.000082537 0.000210347 -0.000136562 36 1 0.000009758 0.000005618 0.000002154 37 1 -0.000032010 0.000040106 -0.000015710 38 1 0.000046839 -0.000023395 0.000022129 39 1 0.000026304 -0.000007055 0.000042218 40 1 -0.000040632 0.000044446 -0.000020373 41 1 -0.000019777 0.000056574 0.000020970 42 1 0.000032753 -0.000018432 0.000008805 43 1 -0.000028187 -0.000002054 0.000022829 44 1 0.000055489 -0.000036359 0.000030058 45 1 0.000014379 -0.000015007 0.000108458 46 1 0.000013192 0.000033208 0.000006834 47 1 0.000000319 -0.000037819 0.000005962 48 1 0.000036110 0.000000639 -0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553816 RMS 0.000137974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481494 RMS 0.000105129 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= 7.47D-07 DEPred=-1.09D-05 R=-6.87D-02 Trust test=-6.87D-02 RLast= 4.50D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00330 0.00696 0.00773 0.00944 Eigenvalues --- 0.01156 0.01203 0.01310 0.01559 0.01678 Eigenvalues --- 0.01695 0.01707 0.01773 0.01802 0.02004 Eigenvalues --- 0.02057 0.02066 0.02127 0.02135 0.02135 Eigenvalues --- 0.02169 0.02170 0.02178 0.02185 0.02200 Eigenvalues --- 0.02205 0.02207 0.02217 0.02229 0.02231 Eigenvalues --- 0.02244 0.02245 0.02279 0.02361 0.02464 Eigenvalues --- 0.02517 0.02550 0.03008 0.04350 0.04578 Eigenvalues --- 0.05030 0.05407 0.05540 0.05597 0.05651 Eigenvalues --- 0.05919 0.06647 0.07591 0.09430 0.12507 Eigenvalues --- 0.15595 0.15993 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16013 0.16327 0.16626 Eigenvalues --- 0.17094 0.19161 0.20865 0.22000 0.22083 Eigenvalues --- 0.22408 0.22948 0.23124 0.23490 0.23711 Eigenvalues --- 0.23937 0.24009 0.24602 0.24824 0.24979 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25190 Eigenvalues --- 0.26327 0.27159 0.27867 0.29161 0.29867 Eigenvalues --- 0.30654 0.31425 0.33235 0.34422 0.34450 Eigenvalues --- 0.34497 0.34581 0.34699 0.34971 0.35287 Eigenvalues --- 0.35354 0.35360 0.35391 0.35425 0.35435 Eigenvalues --- 0.35637 0.35852 0.35875 0.35897 0.36098 Eigenvalues --- 0.38576 0.40607 0.40978 0.41618 0.42313 Eigenvalues --- 0.42970 0.43179 0.45112 0.45344 0.45365 Eigenvalues --- 0.46555 0.46679 0.46862 0.46907 0.47477 Eigenvalues --- 0.47749 0.47838 0.47973 0.49362 0.52110 Eigenvalues --- 0.52893 0.53363 0.54241 0.56311 0.59109 Eigenvalues --- 0.62585 0.64275 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.94563635D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27274 -2.00000 0.84121 0.63497 0.38082 RFO-DIIS coefs: 0.87026 Iteration 1 RMS(Cart)= 0.00690241 RMS(Int)= 0.00001776 Iteration 2 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28373 0.00000 0.00083 -0.00078 0.00004 3.28377 R2 3.24270 0.00003 0.00009 0.00002 0.00011 3.24281 R3 2.56452 0.00018 0.00024 0.00002 0.00026 2.56478 R4 2.53931 -0.00027 -0.00084 0.00045 -0.00039 2.53892 R5 2.65089 -0.00023 -0.00072 0.00044 -0.00028 2.65061 R6 1.84587 -0.00030 -0.00086 0.00037 -0.00049 1.84538 R7 2.54903 0.00011 0.00033 -0.00036 -0.00003 2.54900 R8 2.54441 0.00002 0.00037 -0.00014 0.00023 2.54465 R9 2.72204 -0.00032 -0.00060 -0.00000 -0.00060 2.72144 R10 2.49672 0.00005 -0.00005 0.00009 0.00004 2.49676 R11 2.56659 -0.00012 -0.00007 -0.00009 -0.00016 2.56643 R12 2.49396 0.00003 -0.00026 0.00000 -0.00026 2.49370 R13 2.46261 -0.00019 -0.00030 0.00008 -0.00022 2.46239 R14 2.60025 -0.00011 -0.00002 -0.00019 -0.00021 2.60004 R15 2.19753 -0.00015 -0.00006 -0.00004 -0.00010 2.19743 R16 2.04336 0.00004 0.00006 -0.00006 -0.00000 2.04336 R17 2.04225 0.00006 0.00006 0.00004 0.00011 2.04235 R18 2.93783 -0.00003 0.00055 -0.00077 -0.00022 2.93761 R19 2.06165 -0.00007 -0.00006 0.00013 0.00007 2.06172 R20 2.06214 0.00010 0.00004 0.00019 0.00023 2.06237 R21 2.95479 -0.00048 0.00022 -0.00087 -0.00065 2.95414 R22 2.87237 0.00017 0.00032 0.00003 0.00035 2.87272 R23 2.89688 -0.00003 -0.00008 0.00010 0.00002 2.89689 R24 2.83820 -0.00030 0.00015 -0.00077 -0.00062 2.83758 R25 2.06621 0.00022 0.00020 0.00009 0.00028 2.06649 R26 2.06394 -0.00001 -0.00006 0.00004 -0.00002 2.06392 R27 2.06581 0.00002 -0.00004 0.00013 0.00009 2.06590 R28 2.06571 0.00000 0.00008 -0.00012 -0.00004 2.06566 R29 2.59153 0.00007 -0.00003 0.00014 0.00011 2.59164 R30 2.04261 -0.00000 0.00002 -0.00005 -0.00003 2.04258 R31 2.77234 -0.00006 -0.00008 -0.00003 -0.00011 2.77223 R32 2.70164 0.00010 -0.00003 0.00026 0.00023 2.70187 R33 2.65059 -0.00012 -0.00003 -0.00023 -0.00026 2.65033 R34 2.65009 -0.00015 0.00006 -0.00041 -0.00034 2.64975 R35 2.61895 -0.00002 -0.00016 0.00018 0.00002 2.61897 R36 2.05160 0.00004 0.00007 0.00001 0.00008 2.05168 R37 2.65037 -0.00008 0.00010 -0.00032 -0.00021 2.65015 R38 2.05068 0.00002 0.00007 -0.00005 0.00002 2.05071 R39 2.64867 -0.00008 0.00002 -0.00019 -0.00017 2.64850 R40 2.62052 -0.00000 -0.00018 0.00023 0.00005 2.62058 R41 2.05078 0.00001 0.00009 -0.00008 0.00000 2.05078 R42 2.04979 0.00001 0.00003 0.00001 0.00004 2.04982 R43 2.63534 0.00003 0.00012 -0.00013 -0.00001 2.63533 R44 2.63893 0.00000 -0.00011 0.00018 0.00007 2.63899 R45 2.62235 0.00006 0.00019 -0.00014 0.00005 2.62240 R46 2.04657 -0.00004 -0.00002 -0.00003 -0.00005 2.04652 R47 2.62319 -0.00003 0.00022 -0.00030 -0.00008 2.62312 R48 2.63015 0.00002 -0.00010 0.00014 0.00004 2.63020 R49 2.04971 -0.00001 0.00004 -0.00007 -0.00003 2.04968 R50 2.61985 -0.00005 -0.00001 -0.00009 -0.00010 2.61976 R51 2.05032 0.00001 0.00002 0.00001 0.00002 2.05034 A1 1.56349 -0.00012 0.00003 -0.00037 -0.00034 1.56316 A2 1.85540 0.00013 0.00028 0.00143 0.00171 1.85710 A3 1.91611 -0.00020 -0.00079 0.00058 -0.00021 1.91591 A4 2.10508 0.00020 -0.00066 0.00076 0.00011 2.10520 A5 2.25692 0.00000 0.00117 -0.00109 0.00009 2.25702 A6 1.78346 0.00029 0.00113 -0.00094 0.00019 1.78365 A7 1.78311 0.00027 0.00097 -0.00075 0.00023 1.78333 A8 1.96308 -0.00010 -0.00000 -0.00025 -0.00025 1.96283 A9 2.01401 -0.00033 -0.00120 0.00100 -0.00020 2.01381 A10 2.12011 0.00018 0.00070 -0.00056 0.00014 2.12025 A11 2.14904 0.00015 0.00050 -0.00044 0.00006 2.14910 A12 1.92800 -0.00003 -0.00011 0.00010 -0.00001 1.92799 A13 2.14380 -0.00000 -0.00032 0.00044 0.00013 2.14392 A14 2.21136 0.00004 0.00042 -0.00053 -0.00011 2.21125 A15 1.94278 -0.00028 -0.00086 0.00022 -0.00063 1.94214 A16 1.90847 0.00007 0.00112 -0.00103 0.00009 1.90856 A17 1.86100 0.00008 -0.00029 0.00024 -0.00005 1.86095 A18 1.93281 0.00009 -0.00030 0.00033 0.00003 1.93285 A19 1.91804 0.00009 0.00057 -0.00037 0.00021 1.91825 A20 1.89892 -0.00004 -0.00023 0.00060 0.00038 1.89930 A21 1.91931 -0.00018 0.00050 -0.00106 -0.00056 1.91874 A22 1.93064 -0.00005 -0.00042 -0.00010 -0.00051 1.93012 A23 1.87013 0.00019 0.00006 0.00053 0.00059 1.87072 A24 1.91256 0.00011 0.00048 -0.00029 0.00020 1.91276 A25 1.90029 0.00019 -0.00020 0.00081 0.00061 1.90090 A26 1.93034 -0.00027 -0.00044 0.00013 -0.00031 1.93003 A27 1.93816 0.00011 -0.00060 0.00066 0.00007 1.93823 A28 1.91604 -0.00024 0.00009 -0.00094 -0.00085 1.91519 A29 1.88987 -0.00001 -0.00006 -0.00002 -0.00008 1.88978 A30 1.91496 0.00001 0.00056 -0.00115 -0.00058 1.91438 A31 1.91011 -0.00002 -0.00000 0.00059 0.00059 1.91070 A32 1.89399 0.00016 -0.00000 0.00090 0.00090 1.89489 A33 1.91915 -0.00006 -0.00048 0.00018 -0.00030 1.91885 A34 1.93131 0.00004 0.00023 0.00006 0.00029 1.93160 A35 1.92746 0.00000 -0.00003 0.00012 0.00009 1.92755 A36 1.89889 0.00001 0.00027 -0.00032 -0.00005 1.89883 A37 1.89303 0.00000 -0.00011 -0.00010 -0.00020 1.89282 A38 1.89321 0.00001 0.00012 0.00006 0.00018 1.89339 A39 1.98105 0.00019 -0.00017 0.00059 0.00043 1.98149 A40 2.15003 0.00025 -0.00090 0.00121 0.00032 2.15035 A41 2.15210 -0.00044 0.00103 -0.00180 -0.00075 2.15134 A42 1.92681 -0.00001 -0.00023 0.00032 0.00009 1.92690 A43 2.11022 0.00001 0.00051 -0.00050 0.00001 2.11023 A44 2.24582 -0.00000 -0.00032 0.00022 -0.00010 2.24572 A45 1.99022 0.00005 0.00037 -0.00030 0.00007 1.99029 A46 2.08359 -0.00005 -0.00022 0.00007 -0.00015 2.08344 A47 2.20930 0.00000 -0.00014 0.00023 0.00008 2.20938 A48 2.11633 0.00004 0.00012 0.00008 0.00020 2.11653 A49 2.08938 -0.00002 -0.00014 0.00010 -0.00004 2.08934 A50 2.07748 -0.00003 0.00002 -0.00017 -0.00016 2.07732 A51 2.10734 0.00002 -0.00003 0.00012 0.00010 2.10744 A52 2.09667 -0.00004 -0.00014 -0.00012 -0.00026 2.09641 A53 2.07898 0.00002 0.00016 -0.00000 0.00016 2.07913 A54 2.08960 0.00006 0.00013 0.00011 0.00024 2.08984 A55 2.10328 0.00003 0.00015 0.00008 0.00023 2.10351 A56 2.09025 -0.00009 -0.00028 -0.00019 -0.00047 2.08979 A57 2.09264 0.00008 0.00007 0.00016 0.00023 2.09287 A58 2.09539 0.00006 0.00016 0.00012 0.00028 2.09567 A59 2.09515 -0.00013 -0.00023 -0.00028 -0.00051 2.09465 A60 2.08996 0.00009 0.00019 0.00018 0.00037 2.09034 A61 2.09061 -0.00009 -0.00029 -0.00019 -0.00048 2.09014 A62 2.10260 0.00001 0.00010 0.00001 0.00011 2.10271 A63 2.10678 -0.00001 -0.00008 0.00004 -0.00004 2.10673 A64 2.08121 -0.00006 -0.00028 -0.00007 -0.00036 2.08085 A65 2.09518 0.00006 0.00037 0.00004 0.00040 2.09558 A66 2.09851 0.00015 0.00041 -0.00036 0.00006 2.09857 A67 2.13729 -0.00013 -0.00039 0.00039 0.00001 2.13729 A68 2.04657 -0.00002 0.00003 -0.00005 -0.00002 2.04655 A69 2.09419 0.00001 0.00016 -0.00010 0.00005 2.09424 A70 2.08630 -0.00003 -0.00034 0.00019 -0.00014 2.08615 A71 2.10265 0.00002 0.00017 -0.00009 0.00009 2.10273 A72 2.07247 0.00005 0.00039 -0.00024 0.00015 2.07262 A73 2.07678 -0.00003 0.00005 -0.00014 -0.00008 2.07669 A74 2.13394 -0.00002 -0.00044 0.00037 -0.00007 2.13387 A75 2.06476 0.00001 0.00032 -0.00029 0.00003 2.06479 A76 2.09768 -0.00004 -0.00052 0.00031 -0.00022 2.09747 A77 2.12074 0.00003 0.00020 -0.00002 0.00018 2.12093 A78 2.08186 0.00001 -0.00006 0.00010 0.00004 2.08190 A79 2.12053 0.00003 0.00027 -0.00010 0.00017 2.12069 A80 2.08080 -0.00004 -0.00021 -0.00000 -0.00021 2.08059 A81 2.08436 -0.00003 -0.00004 0.00021 0.00017 2.08453 A82 2.05370 0.00002 0.00007 -0.00017 -0.00011 2.05359 A83 2.14505 0.00002 -0.00001 -0.00003 -0.00004 2.14501 A84 3.14145 -0.00010 -0.00152 -0.00046 -0.00198 3.13947 A85 3.14353 0.00002 0.00105 -0.00160 -0.00054 3.14299 D1 -0.00063 0.00003 0.00171 -0.00231 -0.00060 -0.00123 D2 3.13814 0.00006 0.00206 -0.00096 0.00111 3.13926 D3 0.00894 -0.00004 -0.00169 0.00185 0.00016 0.00910 D4 -3.10727 -0.00001 -0.00020 0.00042 0.00022 -3.10705 D5 1.23422 -0.00013 -0.00993 0.00705 -0.00288 1.23134 D6 -0.88072 -0.00013 -0.01059 0.00817 -0.00242 -0.88315 D7 -2.98615 0.00011 -0.00986 0.00774 -0.00211 -2.98826 D8 0.01094 -0.00001 -0.00000 0.00014 0.00014 0.01108 D9 3.05422 -0.00000 -0.00237 0.00254 0.00015 3.05437 D10 -0.01347 0.00002 -0.00003 0.00012 0.00009 -0.01339 D11 3.13536 -0.00004 -0.00073 -0.00052 -0.00124 3.13412 D12 -3.04567 0.00000 0.00279 -0.00270 0.00008 -3.04558 D13 0.10317 -0.00005 0.00209 -0.00333 -0.00125 0.10192 D14 -1.57922 -0.00001 -0.00224 0.00265 0.00042 -1.57880 D15 2.56285 0.00002 -0.00206 0.00279 0.00074 2.56359 D16 0.51257 -0.00001 -0.00221 0.00249 0.00028 0.51285 D17 1.44271 -0.00001 -0.00530 0.00571 0.00041 1.44312 D18 -0.69841 0.00002 -0.00512 0.00585 0.00073 -0.69768 D19 -2.74869 -0.00002 -0.00527 0.00554 0.00027 -2.74842 D20 -0.00532 -0.00001 0.00004 -0.00038 -0.00034 -0.00566 D21 3.12870 0.00000 -0.00028 0.00022 -0.00005 3.12865 D22 -0.00236 0.00002 -0.00007 0.00045 0.00039 -0.00198 D23 -3.13625 0.00001 0.00025 -0.00016 0.00010 -3.13615 D24 0.00934 -0.00002 0.00006 -0.00033 -0.00027 0.00907 D25 -3.13984 0.00004 0.00079 0.00034 0.00113 -3.13872 D26 -0.00796 -0.00001 -0.00124 0.00211 0.00087 -0.00708 D27 3.13646 -0.00005 -0.00160 0.00075 -0.00084 3.13561 D28 0.01526 -0.00002 -0.00010 -0.00066 -0.00076 0.01451 D29 -3.13880 -0.00001 0.00029 -0.00076 -0.00048 -3.13928 D30 0.90447 0.00014 0.00036 -0.00066 -0.00029 0.90417 D31 3.03021 0.00004 0.00048 -0.00165 -0.00117 3.02904 D32 -1.13963 -0.00010 0.00012 -0.00116 -0.00104 -1.14068 D33 3.03152 0.00009 0.00099 -0.00159 -0.00060 3.03092 D34 -1.12593 -0.00001 0.00111 -0.00258 -0.00147 -1.12740 D35 0.98742 -0.00015 0.00075 -0.00209 -0.00135 0.98607 D36 -1.15319 0.00016 0.00089 -0.00086 0.00003 -1.15316 D37 0.97255 0.00006 0.00101 -0.00185 -0.00084 0.97171 D38 3.08590 -0.00008 0.00064 -0.00137 -0.00072 3.08518 D39 -1.02993 -0.00007 0.00038 -0.00120 -0.00082 -1.03076 D40 1.09077 -0.00015 0.00077 -0.00285 -0.00208 1.08869 D41 -3.12749 -0.00010 0.00079 -0.00232 -0.00153 -3.12902 D42 3.13432 0.00011 -0.00029 0.00037 0.00008 3.13440 D43 -1.02816 0.00003 0.00010 -0.00127 -0.00118 -1.02934 D44 1.03677 0.00008 0.00011 -0.00074 -0.00063 1.03614 D45 1.03923 -0.00003 -0.00008 -0.00053 -0.00061 1.03862 D46 -3.12325 -0.00011 0.00031 -0.00217 -0.00187 -3.12512 D47 -1.05832 -0.00006 0.00032 -0.00164 -0.00132 -1.05964 D48 -0.03480 -0.00015 -0.00992 0.00115 -0.00877 -0.04357 D49 -3.13160 -0.00024 -0.01174 0.00149 -0.01025 3.14133 D50 2.04035 -0.00015 -0.00940 0.00063 -0.00878 2.03157 D51 -1.05646 -0.00024 -0.01122 0.00096 -0.01026 -1.06672 D52 -2.14041 -0.00005 -0.00920 0.00087 -0.00833 -2.14874 D53 1.04597 -0.00014 -0.01102 0.00120 -0.00981 1.03616 D54 1.00326 -0.00010 0.00046 -0.00201 -0.00155 1.00171 D55 3.10146 -0.00010 0.00063 -0.00226 -0.00163 3.09983 D56 -1.08521 -0.00007 0.00092 -0.00208 -0.00116 -1.08637 D57 -1.11808 0.00013 0.00035 -0.00049 -0.00014 -1.11822 D58 0.98012 0.00012 0.00052 -0.00074 -0.00022 0.97990 D59 3.07663 0.00016 0.00081 -0.00055 0.00026 3.07689 D60 3.08875 -0.00006 0.00001 -0.00125 -0.00124 3.08752 D61 -1.09624 -0.00007 0.00018 -0.00150 -0.00131 -1.09755 D62 1.00028 -0.00003 0.00047 -0.00132 -0.00084 0.99944 D63 2.34732 -0.00005 -0.00005 -0.00248 -0.00253 2.34478 D64 -0.79737 -0.00002 0.00034 -0.00099 -0.00065 -0.79802 D65 -1.80131 -0.00006 -0.00035 -0.00303 -0.00338 -1.80470 D66 1.33719 -0.00003 0.00003 -0.00153 -0.00150 1.33568 D67 0.28494 0.00001 -0.00003 -0.00244 -0.00247 0.28247 D68 -2.85974 0.00005 0.00036 -0.00095 -0.00059 -2.86033 D69 -0.01540 0.00005 0.00139 -0.00110 0.00029 -0.01512 D70 3.13972 0.00003 0.00096 -0.00098 -0.00002 3.13971 D71 3.09830 0.00001 -0.00023 0.00046 0.00022 3.09852 D72 -0.02976 -0.00000 -0.00065 0.00058 -0.00008 -0.02984 D73 2.85153 0.00000 -0.00113 0.00198 0.00085 2.85239 D74 -0.28875 0.00000 -0.00119 0.00210 0.00091 -0.28784 D75 -0.30424 0.00002 -0.00068 0.00185 0.00117 -0.30307 D76 2.83866 0.00002 -0.00074 0.00197 0.00123 2.83989 D77 3.13061 -0.00001 -0.00036 0.00020 -0.00016 3.13045 D78 -0.03259 -0.00001 -0.00062 0.00019 -0.00043 -0.03302 D79 -0.01228 -0.00001 -0.00030 0.00008 -0.00022 -0.01250 D80 3.10771 -0.00001 -0.00056 0.00007 -0.00049 3.10722 D81 -3.13400 0.00001 0.00031 -0.00016 0.00015 -3.13385 D82 0.00019 0.00001 0.00041 0.00012 0.00053 0.00072 D83 0.00887 0.00001 0.00025 -0.00004 0.00021 0.00908 D84 -3.14012 0.00001 0.00036 0.00024 0.00059 -3.13953 D85 0.00692 0.00000 0.00010 -0.00006 0.00004 0.00697 D86 3.13791 -0.00000 0.00004 -0.00011 -0.00008 3.13784 D87 -3.11328 0.00001 0.00036 -0.00004 0.00031 -3.11297 D88 0.01770 0.00001 0.00030 -0.00010 0.00020 0.01790 D89 3.14008 0.00000 0.00021 -0.00013 0.00007 3.14015 D90 0.00196 0.00000 0.00016 -0.00000 0.00015 0.00212 D91 0.00901 0.00000 0.00027 -0.00008 0.00018 0.00919 D92 -3.12910 0.00001 0.00022 0.00005 0.00026 -3.12884 D93 3.13976 -0.00000 -0.00026 0.00017 -0.00008 3.13967 D94 0.00103 -0.00001 -0.00027 -0.00001 -0.00029 0.00075 D95 -0.00532 -0.00000 -0.00021 0.00004 -0.00017 -0.00549 D96 3.13914 -0.00001 -0.00022 -0.00014 -0.00037 3.13877 D97 -0.00017 -0.00000 0.00000 -0.00002 -0.00002 -0.00019 D98 -3.13430 -0.00001 -0.00010 -0.00030 -0.00040 -3.13470 D99 3.13853 0.00000 0.00002 0.00017 0.00019 3.13872 D100 0.00441 -0.00000 -0.00009 -0.00011 -0.00020 0.00421 D101 -3.09946 -0.00003 -0.00042 -0.00027 -0.00069 -3.10016 D102 0.03165 -0.00006 -0.00142 -0.00001 -0.00143 0.03021 D103 -0.00038 0.00006 0.00129 -0.00058 0.00072 0.00033 D104 3.13073 0.00002 0.00029 -0.00032 -0.00003 3.13070 D105 -0.03110 -0.00012 -0.00161 0.00018 -0.00142 -0.03252 D106 3.09710 0.00005 0.00036 0.00062 0.00099 3.09809 D107 -3.12916 -0.00022 -0.00338 0.00051 -0.00287 -3.13203 D108 -0.00096 -0.00005 -0.00141 0.00096 -0.00046 -0.00142 D109 3.14075 -0.00002 -0.00043 0.00021 -0.00022 3.14053 D110 0.00147 -0.00003 -0.00027 -0.00013 -0.00040 0.00107 D111 0.00974 0.00002 0.00059 -0.00006 0.00053 0.01027 D112 -3.12954 0.00001 0.00075 -0.00040 0.00035 -3.12919 D113 -3.14047 -0.00003 -0.00056 0.00017 -0.00040 -3.14086 D114 -0.00080 0.00001 0.00016 -0.00013 0.00003 -0.00076 D115 -0.00120 -0.00002 -0.00072 0.00051 -0.00021 -0.00141 D116 3.13847 0.00002 0.00000 0.00022 0.00022 3.13869 D117 -0.00014 0.00004 0.00063 -0.00015 0.00048 0.00033 D118 3.14050 0.00007 0.00125 -0.00029 0.00096 3.14146 D119 -3.13978 -0.00000 -0.00010 0.00015 0.00004 -3.13974 D120 0.00086 0.00003 0.00052 0.00001 0.00053 0.00138 D121 3.12966 0.00017 0.00238 -0.00016 0.00223 3.13189 D122 0.00123 -0.00000 0.00045 -0.00060 -0.00014 0.00109 D123 -0.01100 0.00013 0.00177 -0.00002 0.00175 -0.00925 D124 -3.13943 -0.00004 -0.00016 -0.00046 -0.00062 -3.14005 Item Value Threshold Converged? Maximum Force 0.000481 0.000002 NO RMS Force 0.000105 0.000001 NO Maximum Displacement 0.038716 0.000006 NO RMS Displacement 0.006904 0.000004 NO Predicted change in Energy=-9.172492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999744 7.964350 6.689109 2 9 0 -2.046273 10.783848 2.821449 3 9 0 2.436211 9.520660 0.031934 4 8 0 1.045582 8.398301 4.475668 5 7 0 1.091787 11.131630 5.114298 6 7 0 2.076638 10.834868 5.986917 7 7 0 2.768618 12.403101 4.506980 8 7 0 -0.525818 7.366206 6.471347 9 7 0 3.821340 4.303747 11.928534 10 6 0 3.055258 11.625109 5.582614 11 6 0 1.524021 12.057370 4.237128 12 6 0 -0.149216 10.401201 5.132696 13 6 0 -0.091680 9.167501 4.188666 14 6 0 -1.390222 8.314380 4.361186 15 6 0 -1.373020 7.092077 3.436159 16 6 0 -1.516657 7.866548 5.788845 17 6 0 -2.203649 7.285068 8.049088 18 6 0 -0.886428 7.038073 7.757945 19 6 0 3.024695 4.770986 11.221976 20 6 0 0.116179 6.464054 8.662031 21 6 0 -0.087969 6.431907 10.049217 22 6 0 0.860687 5.875131 10.892285 23 6 0 2.042712 5.344680 10.355476 24 6 0 2.262402 5.381056 8.971756 25 6 0 1.304686 5.936909 8.136962 26 6 0 0.043465 9.650911 2.753746 27 6 0 1.185379 9.344727 2.014105 28 6 0 1.325422 9.829960 0.721555 29 6 0 0.359388 10.624513 0.119670 30 6 0 -0.785257 10.936915 0.847276 31 6 0 -0.922491 10.449495 2.137802 32 1 0 4.010770 11.644690 6.088402 33 1 0 0.904998 12.443218 3.439639 34 1 0 0.883127 7.978574 5.342302 35 1 0 -2.249684 8.944692 4.116526 36 1 0 -2.741867 7.085300 8.964913 37 1 0 -0.987219 6.863817 10.477647 38 1 0 0.700537 5.855317 11.965407 39 1 0 3.179757 4.971732 8.561105 40 1 0 1.466828 5.961824 7.064718 41 1 0 1.962695 8.736391 2.459681 42 1 0 0.505003 10.987742 -0.891920 43 1 0 -1.573022 11.553869 0.427747 44 1 0 -0.965120 11.067463 4.848596 45 1 0 -0.303883 10.074303 6.162396 46 1 0 -0.487294 6.485417 3.636929 47 1 0 -2.263611 6.477519 3.592077 48 1 0 -1.347415 7.405863 2.389376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880315 0.000000 3 F 8.734397 5.428600 0.000000 4 O 4.631663 4.241090 4.789604 0.000000 5 N 5.408542 3.901991 5.498465 2.807325 0.000000 6 N 5.873892 5.198191 6.108867 3.046935 1.348875 7 N 7.598566 5.352212 5.333385 4.359846 2.190259 8 N 2.554507 5.226262 7.408193 2.741760 4.317018 9 N 9.347662 12.623771 13.063837 8.945133 10.025181 10 C 7.161602 5.861517 5.968415 3.959346 2.077994 11 C 6.574913 4.046357 4.995062 3.697917 1.346568 12 C 4.060317 3.014483 5.785980 2.422981 1.440123 13 C 4.019531 2.881370 4.877845 1.402642 2.472891 14 C 2.851720 2.983197 5.902468 2.439936 3.829419 15 C 3.740157 3.802672 5.656589 2.938781 5.020898 16 C 1.737697 4.194827 7.176578 2.927842 4.233174 17 C 1.716023 6.292411 9.528952 4.956422 5.853967 18 C 2.542932 6.304369 8.768946 4.044283 5.259222 19 C 8.187694 11.508175 12.170569 7.911193 9.027606 20 C 3.981493 7.579527 9.444785 4.704332 5.943442 21 C 4.702887 8.661119 10.782292 6.017980 6.916115 22 C 6.077373 9.883538 11.563710 6.897358 7.814687 23 C 6.762491 10.152139 11.143122 6.700076 7.865304 24 C 6.290792 9.251006 9.853270 5.549704 7.022779 25 C 4.973421 7.935769 8.933930 4.419351 6.013897 26 C 5.252875 2.378053 3.626356 2.353356 2.977198 27 C 6.424668 3.628560 2.350433 2.640938 3.579522 28 C 7.602582 4.085068 1.343538 4.027570 4.587496 29 C 7.843326 3.621077 2.353589 4.939797 5.073449 30 C 6.918607 2.347541 3.612259 4.791844 4.665693 31 C 5.586173 1.357222 4.071645 3.680534 3.658163 32 H 7.940596 6.935546 6.608444 4.683193 3.119706 33 H 6.772469 3.441754 4.743248 4.177856 2.135330 34 H 4.109840 4.775526 5.743701 0.976533 3.168169 35 H 2.853392 2.258560 6.242855 3.359509 4.116270 36 H 2.453266 7.204531 10.608562 6.018476 6.774727 37 H 4.428821 8.666349 11.308917 6.520021 7.162542 38 H 6.780812 10.744643 12.603772 7.917197 8.656226 39 H 7.116626 9.697202 9.694966 5.743420 7.361008 40 H 4.909324 7.321143 7.941352 3.580091 5.538203 41 H 6.565814 4.516058 2.594851 2.240447 3.680032 42 H 8.882351 4.509955 2.595265 5.984015 6.036528 43 H 7.356959 2.558654 4.512710 5.761976 5.407703 44 H 4.142041 2.314877 6.096054 3.362503 2.074990 45 H 3.463668 3.834228 6.737744 2.734061 2.040673 46 H 4.220835 4.644559 5.545770 2.590813 5.124784 47 H 3.513427 4.380134 6.635032 3.926944 5.936043 48 H 4.640022 3.476474 4.934138 3.326256 5.220752 6 7 8 9 10 6 N 0.000000 7 N 2.264598 0.000000 8 N 4.363378 6.331062 0.000000 9 N 9.000130 11.035724 7.619536 0.000000 10 C 1.321226 1.358096 5.634909 9.719049 0.000000 11 C 2.204916 1.319611 5.585749 11.160379 2.083716 12 C 2.423260 3.593450 3.338414 9.956288 3.459629 13 C 3.273442 4.330327 2.940029 9.943510 4.229202 14 C 4.584211 5.833940 2.469616 10.025483 5.675836 15 C 5.693417 6.819589 3.163109 10.338113 6.690687 16 C 4.664968 6.370798 1.303039 8.881640 5.922138 17 C 5.930808 7.966444 2.304553 7.761370 7.250900 18 C 5.131467 7.260280 1.375880 6.858093 6.427274 19 C 8.066928 10.168870 6.473777 1.162832 8.875941 20 C 5.486680 7.718301 2.454616 5.391213 6.690104 21 C 6.369762 8.633171 3.723679 4.831521 7.536562 22 C 7.080973 9.328811 4.867279 3.508351 8.128407 23 C 7.016240 9.195279 5.076454 2.592599 7.952939 24 C 6.219955 8.336641 4.238754 3.511897 7.148642 25 C 5.404499 7.558539 2.857956 4.834954 6.476482 26 C 3.998617 4.251451 4.400513 11.271256 4.579394 27 C 4.335678 4.251438 5.168146 11.430471 4.629347 28 C 5.412781 4.799303 6.523593 12.742252 5.463039 29 C 6.117008 5.311897 7.193326 13.834249 6.173546 30 C 5.883602 5.307840 6.666892 13.711817 6.135683 31 C 4.894791 4.801445 5.333257 12.495303 5.391780 32 H 2.099280 2.149191 6.247616 9.382562 1.081298 33 H 3.232361 2.148001 6.083957 12.116822 3.144085 34 H 3.162027 4.881524 1.906532 8.094189 4.251249 35 H 5.078208 6.107078 3.317908 10.928091 6.121802 36 H 6.793064 8.861017 3.347783 7.719830 8.102868 37 H 6.732245 8.968770 4.063955 5.637488 7.935544 38 H 7.901388 10.137976 5.828501 3.485419 8.920496 39 H 6.497667 8.475270 4.881791 3.492479 7.290701 40 H 5.027931 7.051718 2.508988 5.652402 6.065685 41 H 4.105847 4.276178 4.915645 10.618948 4.392163 42 H 7.057748 6.022900 8.270176 14.833675 6.987821 43 H 6.688898 6.017573 7.426861 14.626398 6.928111 44 H 3.256097 3.980130 4.065170 10.898788 4.124706 45 H 2.505222 4.195708 2.734683 9.141396 3.744994 46 H 5.569014 6.810061 2.968366 9.595557 6.538486 47 H 6.599963 7.827701 3.478489 10.547437 7.664874 48 H 6.035273 6.811634 4.164022 11.284267 6.883483 11 12 13 14 15 11 C 0.000000 12 C 2.518861 0.000000 13 C 3.311220 1.554516 0.000000 14 C 4.745332 2.547577 1.563263 0.000000 15 C 5.804182 3.914874 2.552545 1.532969 0.000000 16 C 5.405232 2.953793 2.506714 1.501582 2.481041 17 C 7.155517 4.736699 4.786108 3.914303 4.691087 18 C 6.587849 4.329670 4.231530 3.663433 4.349428 19 C 10.204485 8.879885 8.860508 8.894806 9.238306 20 C 7.269592 5.294126 5.230950 4.918356 5.470088 21 C 8.247710 6.319116 6.467577 6.131334 6.769026 22 C 9.107755 7.394463 7.528959 7.326103 7.878085 23 C 9.097441 7.592785 7.563012 7.519021 7.911863 24 C 8.217972 6.764328 6.538870 6.572930 6.840081 25 C 7.260637 5.573989 5.289198 5.212618 5.531914 26 C 3.191161 2.501892 1.520178 2.534884 3.003290 27 C 3.523485 3.552871 2.528043 3.633748 3.693517 28 C 4.166539 4.686047 3.803667 4.787339 4.706024 29 C 4.512528 5.043706 4.345465 5.136955 5.145720 30 C 4.251974 4.365360 3.844055 4.426199 4.672319 31 C 3.602479 3.093490 2.557303 3.117840 3.627804 32 H 3.127529 4.445798 5.155148 6.576090 7.532985 33 H 1.080767 2.854408 3.504958 4.812961 5.815848 34 H 4.274194 2.641740 1.922154 2.498694 3.083740 35 H 4.893277 2.750634 2.170675 1.093538 2.159542 36 H 8.079061 5.692357 5.845647 4.952967 5.695692 37 H 8.498435 6.464042 6.757236 6.299019 7.055742 38 H 9.943333 8.250641 8.489751 8.260898 8.864382 39 H 8.464307 7.232924 6.886582 7.049633 7.175563 40 H 6.719689 5.104153 4.580065 4.583268 4.744328 41 H 3.792183 3.791671 2.719504 3.877611 3.845032 42 H 5.337569 6.088353 5.429702 6.191435 6.118451 43 H 4.935238 5.049002 4.694000 5.098986 5.384992 44 H 2.747659 1.091017 2.192775 2.828029 4.238520 45 H 3.313675 1.091359 2.182413 2.742593 4.179604 46 H 5.954182 4.205351 2.766676 2.164470 1.092179 47 H 6.774731 4.715873 3.508448 2.174487 1.093227 48 H 5.770255 4.234801 2.813838 2.171467 1.093102 16 17 18 19 20 16 C 0.000000 17 C 2.432853 0.000000 18 C 2.227311 1.371437 0.000000 19 C 7.728214 6.612368 5.695268 0.000000 20 C 3.590034 2.536014 1.467001 4.228388 0.000000 21 C 4.717002 3.033892 2.500980 3.717889 1.402495 22 C 5.971818 4.411559 3.772126 2.451686 2.423872 23 C 6.315303 5.207314 4.265514 1.429768 2.798622 24 C 5.530811 4.941881 3.759544 2.452910 2.423858 25 C 4.146943 3.759477 2.481370 3.719559 1.402187 26 C 3.850942 6.219918 5.721331 10.218234 6.713358 27 C 4.871824 7.221407 6.527230 10.444476 7.323687 28 C 6.132684 8.521945 7.886551 11.778776 8.708774 29 C 6.577648 8.977567 8.529821 12.830776 9.504762 30 C 5.863549 8.198409 7.935273 12.655782 9.049281 31 C 4.511626 6.826292 6.574581 11.417003 7.715449 32 H 6.701980 7.840255 6.927543 8.635608 6.973550 33 H 5.685868 7.584011 7.146508 11.131983 7.977846 34 H 2.443545 4.163632 3.138663 7.031750 3.728617 35 H 2.120466 4.268667 4.330542 9.783983 5.693197 36 H 3.492692 1.080889 2.213968 6.610871 2.940427 37 H 4.823965 2.748646 2.727142 4.585785 2.161888 38 H 6.863739 5.080948 4.649742 2.670239 3.409446 39 H 6.174276 5.881730 4.631274 2.672935 3.409212 40 H 3.762580 4.023973 2.678935 4.596503 2.151255 41 H 4.893450 7.120830 6.250871 9.676264 6.858738 42 H 7.646018 10.049289 9.610210 13.847144 10.577946 43 H 6.506988 8.758150 8.636877 13.552192 9.826651 44 H 3.381438 5.107212 4.970563 9.807356 6.074774 45 H 2.546476 3.866335 3.479055 8.050090 4.411182 46 H 2.756420 4.801298 4.177021 8.532659 5.061253 47 H 2.704280 4.529976 4.423269 9.438951 5.600716 48 H 3.434714 5.725388 5.400862 10.201605 6.509633 21 22 23 24 25 21 C 0.000000 22 C 1.385898 0.000000 23 C 2.411568 1.402400 0.000000 24 C 2.790959 2.428446 1.401524 0.000000 25 C 2.416863 2.791551 2.411892 1.386749 0.000000 26 C 7.975158 9.008895 8.962528 7.862505 6.660593 27 C 8.641120 9.537589 9.290526 8.079577 7.008340 28 C 10.027447 10.922472 10.651041 9.420004 8.375233 29 C 10.787676 11.783767 11.639671 10.463016 9.335105 30 C 10.269227 11.368070 11.387554 10.303542 9.083361 31 C 8.912235 10.037207 10.118387 9.084907 7.830305 32 H 7.724042 8.141753 7.859472 7.113623 6.640652 33 H 8.989348 9.933966 9.975593 9.073092 8.034716 34 H 5.048788 5.935259 5.780480 4.671449 3.486579 35 H 6.795876 8.062725 8.385061 7.525402 6.151765 36 H 2.940376 4.261182 5.277843 5.286511 4.287061 37 H 1.085703 2.136395 3.391635 3.876381 3.404525 38 H 2.150809 1.085187 2.157327 3.409735 3.876679 39 H 3.876161 3.410076 2.156787 1.085229 2.151129 40 H 3.397882 3.876234 3.397293 2.146397 1.084720 41 H 8.192492 8.972739 8.593817 7.331794 6.364086 42 H 11.866581 12.850401 12.677249 11.481092 10.376470 43 H 11.000571 12.152267 12.255096 11.216692 9.963105 44 H 7.021698 8.174355 8.492528 7.729979 6.502919 45 H 5.331139 6.431262 6.742238 6.041927 4.858440 46 H 6.424932 7.404707 7.269187 6.102525 4.874664 47 H 6.813968 7.963489 8.097612 7.115333 5.803532 48 H 7.823551 8.917305 8.899449 7.775496 6.498170 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409413 1.387713 0.000000 29 C 2.825962 2.430843 1.388093 0.000000 30 C 2.444426 2.789258 2.386655 1.391840 0.000000 31 C 1.396494 2.383051 2.728130 2.397227 1.386315 32 H 5.552890 5.465579 6.269560 7.071005 7.139484 33 H 3.001610 3.422194 3.793923 3.824601 3.441839 34 H 3.194114 3.610349 4.997454 5.878024 5.633875 35 H 2.759429 4.047203 5.009082 5.060030 4.098963 36 H 7.274547 8.297108 9.593171 10.019088 9.195613 37 H 8.275799 9.083316 10.455986 11.101525 10.458249 38 H 9.984636 10.556489 11.942046 12.774313 12.314344 39 H 8.090516 8.121812 9.407415 10.543539 10.526534 40 H 5.849770 6.085387 7.430894 8.438055 8.275265 41 H 2.146221 1.082973 2.150137 3.407528 3.872132 42 H 3.910373 3.406963 2.148686 1.084645 2.166139 43 H 3.412412 3.873709 3.385139 2.166292 1.084993 44 H 2.722546 3.953075 4.879596 4.930848 4.007487 45 H 3.452362 4.467493 5.684811 6.103867 5.406137 46 H 3.328974 3.688772 4.792839 5.497280 5.261823 47 H 4.011959 4.754619 5.688577 6.011263 5.441110 48 H 2.666000 3.211707 3.975163 4.292370 3.893895 31 32 33 34 35 31 C 0.000000 32 H 6.432169 0.000000 33 H 3.001571 4.159256 0.000000 34 H 4.431087 4.876394 4.853211 0.000000 35 H 2.818017 7.097293 4.759189 3.500060 0.000000 36 H 7.825432 8.640628 8.516782 5.202099 5.215979 37 H 9.078232 8.191588 9.178440 5.577872 6.810853 38 H 10.969162 8.888964 10.776408 6.957520 8.936049 39 H 9.385795 7.164720 9.339542 4.967524 8.063345 40 H 7.079728 6.302365 7.447505 2.715641 5.603731 41 H 3.370851 5.081380 3.977387 3.170056 4.531298 42 H 3.392148 7.838806 4.587026 6.932791 6.070164 43 H 2.137082 7.951729 4.000377 6.555018 4.568673 44 H 2.780666 5.160406 2.715733 3.633318 2.586927 45 H 4.089108 4.592148 3.806121 2.544333 3.041010 46 H 4.260363 7.270515 6.121502 2.648748 3.063342 47 H 4.437354 8.502891 6.756692 3.901078 2.522337 48 H 3.083430 7.769208 5.617060 3.744741 2.482968 36 37 38 39 40 36 H 0.000000 37 H 2.327275 0.000000 38 H 4.729267 2.465567 0.000000 39 H 6.300465 4.961533 4.303084 0.000000 40 H 4.752478 4.299305 4.961380 2.480641 0.000000 41 H 8.196160 8.746217 10.012614 7.271950 5.399118 42 H 11.087307 12.186080 13.845248 11.519825 9.460077 43 H 9.706571 11.105866 13.067523 11.491952 9.195708 44 H 5.996542 7.025479 8.977187 8.253525 6.073971 45 H 4.767809 5.421767 7.244559 6.627653 4.567503 46 H 5.816388 6.869391 8.436321 6.323449 3.980261 47 H 5.428213 7.013522 8.904266 7.522559 5.122631 48 H 6.729409 8.114412 9.914568 8.031844 5.644824 41 42 43 44 45 41 H 0.000000 42 H 4.292631 0.000000 43 H 4.956636 2.525907 0.000000 44 H 4.439922 5.926309 4.488880 0.000000 45 H 4.542849 7.159053 6.056899 1.774732 0.000000 46 H 3.529199 6.462667 6.096463 4.763570 4.392234 47 H 4.924072 6.936394 6.021564 4.932799 4.835693 48 H 3.568204 5.198867 4.594001 4.427327 4.737637 46 47 48 46 H 0.000000 47 H 1.776901 0.000000 48 H 1.772969 1.774184 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334211 0.0739839 0.0661226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.5179830376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4636209582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.003455 0.001328 -0.002309 Rot= 1.000000 -0.000071 0.000067 -0.000066 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1643 1452. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2602 2486. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173408 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000050882 -0.000100937 -0.000031222 2 9 0.000000303 0.000037280 0.000071542 3 9 -0.000091988 0.000034351 0.000053584 4 8 -0.000102098 -0.000021594 -0.000112485 5 7 -0.000260488 -0.000210985 -0.000107339 6 7 -0.000001344 0.000231124 -0.000167043 7 7 -0.000111109 -0.000148911 0.000142934 8 7 -0.000030070 -0.000095010 0.000020026 9 7 -0.000023491 -0.000016747 -0.000046278 10 6 0.000363739 0.000001322 0.000120668 11 6 -0.000079814 0.000074882 -0.000021535 12 6 0.000032966 0.000121571 0.000012928 13 6 0.000139807 -0.000138057 0.000099240 14 6 0.000053361 0.000014949 0.000019833 15 6 -0.000001673 0.000007385 -0.000015940 16 6 -0.000022243 0.000094771 -0.000025620 17 6 0.000031012 0.000054255 0.000104202 18 6 -0.000047028 -0.000010761 0.000010836 19 6 0.000006352 0.000051114 0.000070005 20 6 -0.000027846 0.000013553 0.000002281 21 6 0.000029439 -0.000033635 0.000048068 22 6 -0.000078382 0.000040532 -0.000035717 23 6 0.000062645 -0.000054523 -0.000023124 24 6 -0.000066143 0.000037735 -0.000032867 25 6 0.000073556 -0.000022595 0.000001427 26 6 0.000040878 0.000029490 0.000016585 27 6 0.000013661 0.000010467 0.000010313 28 6 0.000134116 -0.000047845 -0.000113363 29 6 -0.000029586 0.000018526 0.000018902 30 6 0.000016803 -0.000003006 -0.000005241 31 6 0.000056161 0.000006226 -0.000021190 32 1 0.000027301 0.000008634 0.000017807 33 1 -0.000038690 -0.000042769 -0.000021215 34 1 -0.000081159 0.000070071 -0.000077763 35 1 -0.000001280 -0.000029539 -0.000015918 36 1 0.000000862 0.000000109 0.000009879 37 1 -0.000002932 0.000003179 0.000006162 38 1 -0.000002402 -0.000003511 0.000013787 39 1 0.000016500 -0.000006437 -0.000004840 40 1 0.000000122 -0.000006517 -0.000002045 41 1 -0.000009900 0.000007571 0.000020141 42 1 0.000014161 -0.000005184 -0.000003719 43 1 -0.000010640 -0.000003038 0.000009457 44 1 -0.000046048 -0.000009442 -0.000029755 45 1 -0.000036490 0.000013296 0.000025291 46 1 0.000018469 0.000025799 0.000015348 47 1 0.000012779 0.000005781 -0.000002985 48 1 0.000006968 -0.000002929 -0.000024043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363739 RMS 0.000069790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271036 RMS 0.000052499 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= -7.05D-06 DEPred=-9.17D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.1213D-01 7.7570D-02 Trust test= 7.69D-01 RLast= 2.59D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00328 0.00610 0.00823 0.00979 Eigenvalues --- 0.01148 0.01200 0.01308 0.01571 0.01663 Eigenvalues --- 0.01701 0.01765 0.01786 0.01802 0.02013 Eigenvalues --- 0.02055 0.02067 0.02127 0.02132 0.02139 Eigenvalues --- 0.02169 0.02171 0.02177 0.02195 0.02201 Eigenvalues --- 0.02205 0.02217 0.02225 0.02230 0.02233 Eigenvalues --- 0.02243 0.02250 0.02293 0.02380 0.02457 Eigenvalues --- 0.02500 0.02537 0.03233 0.04417 0.04590 Eigenvalues --- 0.05003 0.05393 0.05535 0.05592 0.05648 Eigenvalues --- 0.05929 0.06857 0.07774 0.09428 0.12599 Eigenvalues --- 0.15154 0.15820 0.15996 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16033 0.16055 0.16927 Eigenvalues --- 0.19020 0.19111 0.21199 0.21977 0.22067 Eigenvalues --- 0.22411 0.22868 0.23209 0.23515 0.23746 Eigenvalues --- 0.23788 0.23939 0.24590 0.24969 0.24981 Eigenvalues --- 0.24996 0.24997 0.25000 0.25137 0.25535 Eigenvalues --- 0.26432 0.27481 0.29156 0.29799 0.30327 Eigenvalues --- 0.30639 0.32870 0.33307 0.34410 0.34445 Eigenvalues --- 0.34502 0.34577 0.34682 0.34967 0.35279 Eigenvalues --- 0.35359 0.35378 0.35391 0.35426 0.35436 Eigenvalues --- 0.35639 0.35860 0.35893 0.36015 0.36156 Eigenvalues --- 0.38793 0.40706 0.40992 0.41618 0.42311 Eigenvalues --- 0.43047 0.43433 0.44765 0.45343 0.45835 Eigenvalues --- 0.46551 0.46699 0.46842 0.46873 0.47422 Eigenvalues --- 0.47741 0.47846 0.48126 0.49999 0.52100 Eigenvalues --- 0.52475 0.53305 0.54191 0.56186 0.59342 Eigenvalues --- 0.63778 0.64285 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.01528285D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.24493 0.13954 -2.00000 0.78010 0.61012 RFO-DIIS coefs: 0.40673 0.81858 Iteration 1 RMS(Cart)= 0.00460060 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28377 -0.00001 0.00071 -0.00070 0.00001 3.28378 R2 3.24281 0.00003 0.00000 0.00006 0.00006 3.24287 R3 2.56478 0.00005 0.00002 0.00010 0.00012 2.56489 R4 2.53892 -0.00011 -0.00047 0.00029 -0.00018 2.53874 R5 2.65061 -0.00021 -0.00044 0.00020 -0.00024 2.65037 R6 1.84538 -0.00009 -0.00042 0.00017 -0.00024 1.84513 R7 2.54900 0.00010 0.00031 -0.00024 0.00008 2.54908 R8 2.54465 -0.00006 0.00016 -0.00014 0.00002 2.54467 R9 2.72144 -0.00012 -0.00010 -0.00016 -0.00027 2.72117 R10 2.49676 0.00003 -0.00007 0.00012 0.00004 2.49680 R11 2.56643 -0.00003 0.00005 -0.00013 -0.00008 2.56635 R12 2.49370 0.00011 -0.00005 0.00006 0.00001 2.49372 R13 2.46239 0.00005 -0.00011 0.00009 -0.00002 2.46236 R14 2.60004 0.00005 0.00013 -0.00014 -0.00001 2.60003 R15 2.19743 -0.00004 0.00002 -0.00006 -0.00004 2.19739 R16 2.04336 0.00003 0.00005 -0.00001 0.00004 2.04340 R17 2.04235 0.00002 -0.00002 0.00007 0.00005 2.04241 R18 2.93761 0.00000 0.00062 -0.00062 -0.00000 2.93761 R19 2.06172 0.00004 -0.00009 0.00018 0.00008 2.06180 R20 2.06237 0.00002 -0.00013 0.00020 0.00007 2.06244 R21 2.95414 -0.00003 0.00062 -0.00055 0.00007 2.95421 R22 2.87272 -0.00002 0.00004 0.00005 0.00009 2.87281 R23 2.89689 -0.00002 -0.00009 0.00009 0.00000 2.89689 R24 2.83758 0.00010 0.00055 -0.00047 0.00008 2.83766 R25 2.06649 -0.00001 -0.00004 0.00009 0.00005 2.06654 R26 2.06392 0.00000 -0.00004 0.00002 -0.00001 2.06391 R27 2.06590 -0.00001 -0.00010 0.00011 0.00001 2.06591 R28 2.06566 0.00002 0.00010 -0.00009 0.00001 2.06568 R29 2.59164 -0.00004 -0.00010 0.00009 -0.00001 2.59163 R30 2.04258 0.00001 0.00004 -0.00003 0.00000 2.04259 R31 2.77223 -0.00001 0.00001 -0.00005 -0.00004 2.77219 R32 2.70187 -0.00001 -0.00019 0.00025 0.00006 2.70193 R33 2.65033 0.00002 0.00016 -0.00021 -0.00005 2.65028 R34 2.64975 0.00004 0.00030 -0.00036 -0.00006 2.64969 R35 2.61897 -0.00006 -0.00016 0.00011 -0.00005 2.61892 R36 2.05168 0.00001 0.00000 0.00003 0.00003 2.05171 R37 2.65015 0.00004 0.00025 -0.00027 -0.00002 2.65013 R38 2.05071 0.00001 0.00005 -0.00002 0.00003 2.05073 R39 2.64850 0.00001 0.00015 -0.00018 -0.00004 2.64846 R40 2.62058 -0.00005 -0.00020 0.00016 -0.00003 2.62054 R41 2.05078 0.00002 0.00007 -0.00005 0.00002 2.05081 R42 2.04982 0.00000 -0.00000 0.00001 0.00001 2.04983 R43 2.63533 0.00002 0.00011 -0.00010 0.00001 2.63534 R44 2.63899 -0.00006 -0.00014 0.00011 -0.00003 2.63896 R45 2.62240 0.00005 0.00013 -0.00007 0.00006 2.62246 R46 2.04652 -0.00000 0.00002 -0.00004 -0.00002 2.04651 R47 2.62312 0.00002 0.00025 -0.00025 -0.00000 2.62311 R48 2.63020 0.00001 -0.00012 0.00014 0.00002 2.63022 R49 2.04968 0.00000 0.00006 -0.00007 -0.00001 2.04968 R50 2.61976 -0.00001 0.00006 -0.00011 -0.00004 2.61971 R51 2.05034 0.00000 -0.00000 0.00001 0.00001 2.05035 A1 1.56316 0.00009 0.00026 -0.00014 0.00011 1.56327 A2 1.85710 -0.00019 -0.00098 0.00113 0.00016 1.85726 A3 1.91591 -0.00012 -0.00055 0.00026 -0.00028 1.91563 A4 2.10520 0.00017 -0.00067 0.00099 0.00033 2.10553 A5 2.25702 -0.00005 0.00096 -0.00100 -0.00002 2.25700 A6 1.78365 0.00023 0.00086 -0.00035 0.00050 1.78415 A7 1.78333 0.00020 0.00070 -0.00027 0.00043 1.78376 A8 1.96283 0.00005 0.00016 -0.00009 0.00008 1.96290 A9 2.01381 -0.00027 -0.00092 0.00035 -0.00057 2.01324 A10 2.12025 0.00014 0.00052 -0.00021 0.00031 2.12056 A11 2.14910 0.00013 0.00040 -0.00014 0.00026 2.14936 A12 1.92799 -0.00004 -0.00009 0.00002 -0.00008 1.92792 A13 2.14392 -0.00003 -0.00038 0.00034 -0.00003 2.14389 A14 2.21125 0.00007 0.00046 -0.00035 0.00011 2.21136 A15 1.94214 -0.00009 -0.00031 -0.00005 -0.00035 1.94179 A16 1.90856 0.00003 0.00093 -0.00105 -0.00012 1.90844 A17 1.86095 0.00006 -0.00019 0.00051 0.00032 1.86127 A18 1.93285 -0.00003 -0.00032 0.00003 -0.00029 1.93256 A19 1.91825 0.00006 0.00036 0.00002 0.00038 1.91863 A20 1.89930 -0.00002 -0.00047 0.00057 0.00009 1.89939 A21 1.91874 0.00016 0.00088 -0.00050 0.00038 1.91913 A22 1.93012 -0.00010 -0.00013 0.00021 0.00008 1.93020 A23 1.87072 -0.00003 -0.00035 0.00018 -0.00016 1.87055 A24 1.91276 -0.00003 0.00024 -0.00007 0.00017 1.91293 A25 1.90090 -0.00014 -0.00065 0.00016 -0.00048 1.90042 A26 1.93003 0.00015 -0.00001 0.00002 0.00000 1.93003 A27 1.93823 -0.00006 -0.00058 0.00049 -0.00009 1.93814 A28 1.91519 0.00002 0.00051 0.00006 0.00057 1.91576 A29 1.88978 0.00002 0.00011 -0.00039 -0.00028 1.88950 A30 1.91438 0.00004 0.00093 -0.00108 -0.00015 1.91423 A31 1.91070 0.00001 -0.00037 0.00032 -0.00005 1.91065 A32 1.89489 -0.00002 -0.00062 0.00062 -0.00000 1.89488 A33 1.91885 -0.00005 -0.00021 -0.00000 -0.00021 1.91863 A34 1.93160 0.00001 -0.00000 0.00010 0.00010 1.93170 A35 1.92755 0.00002 -0.00009 0.00019 0.00011 1.92765 A36 1.89883 0.00002 0.00028 -0.00027 0.00001 1.89884 A37 1.89282 0.00001 0.00005 -0.00013 -0.00008 1.89275 A38 1.89339 -0.00000 -0.00002 0.00009 0.00007 1.89347 A39 1.98149 -0.00010 -0.00044 0.00031 -0.00012 1.98137 A40 2.15035 0.00004 -0.00102 0.00103 0.00002 2.15038 A41 2.15134 0.00006 0.00143 -0.00134 0.00010 2.15144 A42 1.92690 -0.00006 -0.00027 0.00014 -0.00012 1.92678 A43 2.11023 0.00004 0.00045 -0.00038 0.00007 2.11030 A44 2.24572 0.00002 -0.00022 0.00024 0.00002 2.24575 A45 1.99029 0.00002 0.00028 -0.00022 0.00007 1.99035 A46 2.08344 -0.00001 -0.00010 0.00003 -0.00006 2.08338 A47 2.20938 -0.00001 -0.00019 0.00019 0.00000 2.20938 A48 2.11653 0.00000 -0.00003 0.00009 0.00006 2.11658 A49 2.08934 -0.00001 -0.00010 0.00007 -0.00003 2.08932 A50 2.07732 0.00001 0.00013 -0.00016 -0.00003 2.07728 A51 2.10744 -0.00000 -0.00010 0.00012 0.00002 2.10746 A52 2.09641 0.00001 0.00007 -0.00012 -0.00006 2.09636 A53 2.07913 -0.00000 0.00003 0.00000 0.00003 2.07916 A54 2.08984 0.00000 -0.00006 0.00013 0.00007 2.08991 A55 2.10351 0.00000 -0.00003 0.00010 0.00007 2.10358 A56 2.08979 -0.00000 0.00009 -0.00023 -0.00014 2.08965 A57 2.09287 -0.00001 -0.00010 0.00015 0.00004 2.09291 A58 2.09567 0.00002 -0.00006 0.00017 0.00011 2.09578 A59 2.09465 -0.00001 0.00016 -0.00032 -0.00016 2.09449 A60 2.09034 0.00001 -0.00010 0.00022 0.00012 2.09046 A61 2.09014 -0.00001 0.00009 -0.00024 -0.00015 2.08999 A62 2.10271 -0.00000 0.00001 0.00002 0.00002 2.10273 A63 2.10673 -0.00001 -0.00004 0.00001 -0.00003 2.10670 A64 2.08085 0.00001 0.00000 -0.00009 -0.00009 2.08076 A65 2.09558 0.00000 0.00004 0.00008 0.00012 2.09570 A66 2.09857 0.00005 0.00030 -0.00021 0.00010 2.09866 A67 2.13729 -0.00007 -0.00034 0.00022 -0.00011 2.13718 A68 2.04655 0.00002 0.00003 -0.00003 0.00001 2.04656 A69 2.09424 -0.00000 0.00011 -0.00009 0.00002 2.09426 A70 2.08615 -0.00002 -0.00020 0.00010 -0.00010 2.08605 A71 2.10273 0.00002 0.00008 -0.00001 0.00008 2.10281 A72 2.07262 0.00003 0.00024 -0.00016 0.00008 2.07270 A73 2.07669 0.00001 0.00011 -0.00013 -0.00002 2.07667 A74 2.13387 -0.00003 -0.00035 0.00028 -0.00006 2.13381 A75 2.06479 0.00001 0.00026 -0.00023 0.00003 2.06482 A76 2.09747 -0.00002 -0.00031 0.00020 -0.00011 2.09736 A77 2.12093 0.00001 0.00005 0.00003 0.00008 2.12101 A78 2.08190 -0.00000 -0.00008 0.00009 0.00001 2.08191 A79 2.12069 0.00002 0.00012 -0.00003 0.00009 2.12079 A80 2.08059 -0.00001 -0.00003 -0.00007 -0.00010 2.08049 A81 2.08453 -0.00005 -0.00015 0.00013 -0.00003 2.08451 A82 2.05359 0.00004 0.00013 -0.00010 0.00003 2.05362 A83 2.14501 0.00001 0.00002 -0.00003 -0.00000 2.14501 A84 3.13947 0.00006 0.00026 0.00101 0.00128 3.14075 A85 3.14299 0.00005 0.00119 0.00025 0.00145 3.14444 D1 -0.00123 0.00006 0.00175 -0.00010 0.00165 0.00042 D2 3.13926 0.00005 0.00112 -0.00014 0.00098 3.14024 D3 0.00910 -0.00006 -0.00145 -0.00014 -0.00159 0.00751 D4 -3.10705 -0.00002 -0.00025 -0.00032 -0.00058 -3.10763 D5 1.23134 0.00004 -0.00667 0.00617 -0.00050 1.23084 D6 -0.88315 0.00004 -0.00747 0.00645 -0.00101 -0.88416 D7 -2.98826 -0.00006 -0.00716 0.00620 -0.00096 -2.98922 D8 0.01108 -0.00002 -0.00009 -0.00032 -0.00040 0.01068 D9 3.05437 -0.00002 -0.00222 0.00213 -0.00012 3.05425 D10 -0.01339 0.00002 -0.00011 0.00044 0.00033 -0.01305 D11 3.13412 -0.00001 0.00024 -0.00070 -0.00046 3.13366 D12 -3.04558 -0.00000 0.00244 -0.00244 -0.00001 -3.04559 D13 0.10192 -0.00003 0.00278 -0.00358 -0.00080 0.10112 D14 -1.57880 -0.00006 -0.00234 0.00191 -0.00043 -1.57923 D15 2.56359 0.00002 -0.00237 0.00263 0.00026 2.56384 D16 0.51285 -0.00000 -0.00219 0.00223 0.00004 0.51288 D17 1.44312 -0.00005 -0.00509 0.00500 -0.00009 1.44303 D18 -0.69768 0.00003 -0.00512 0.00572 0.00060 -0.69708 D19 -2.74842 0.00001 -0.00494 0.00532 0.00038 -2.74804 D20 -0.00566 0.00002 0.00026 0.00010 0.00036 -0.00529 D21 3.12865 0.00000 -0.00021 0.00021 0.00001 3.12866 D22 -0.00198 -0.00001 -0.00033 0.00015 -0.00018 -0.00215 D23 -3.13615 0.00001 0.00015 0.00004 0.00019 -3.13596 D24 0.00907 -0.00000 0.00025 -0.00035 -0.00010 0.00898 D25 -3.13872 0.00002 -0.00012 0.00085 0.00073 -3.13798 D26 -0.00708 -0.00005 -0.00154 0.00031 -0.00123 -0.00832 D27 3.13561 -0.00004 -0.00092 0.00036 -0.00056 3.13505 D28 0.01451 0.00000 0.00040 -0.00044 -0.00003 0.01447 D29 -3.13928 0.00001 0.00052 -0.00022 0.00030 -3.13898 D30 0.90417 0.00006 0.00076 0.00194 0.00271 0.90688 D31 3.02904 0.00002 0.00133 0.00183 0.00316 3.03220 D32 -1.14068 0.00009 0.00106 0.00191 0.00297 -1.13771 D33 3.03092 0.00001 0.00152 0.00059 0.00211 3.03303 D34 -1.12740 -0.00003 0.00208 0.00048 0.00256 -1.12483 D35 0.98607 0.00004 0.00181 0.00056 0.00237 0.98844 D36 -1.15316 0.00000 0.00096 0.00133 0.00229 -1.15087 D37 0.97171 -0.00004 0.00152 0.00122 0.00274 0.97445 D38 3.08518 0.00004 0.00125 0.00130 0.00255 3.08773 D39 -1.03076 0.00004 0.00139 -0.00008 0.00131 -1.02944 D40 1.08869 0.00006 0.00253 -0.00108 0.00145 1.09014 D41 -3.12902 0.00006 0.00213 -0.00052 0.00161 -3.12742 D42 3.13440 -0.00008 0.00021 0.00045 0.00067 3.13507 D43 -1.02934 -0.00006 0.00135 -0.00054 0.00081 -1.02853 D44 1.03614 -0.00006 0.00095 0.00001 0.00097 1.03710 D45 1.03862 0.00003 0.00087 0.00029 0.00116 1.03978 D46 -3.12512 0.00004 0.00200 -0.00071 0.00130 -3.12382 D47 -1.05964 0.00004 0.00161 -0.00015 0.00145 -1.05819 D48 -0.04357 -0.00002 -0.00149 0.00318 0.00169 -0.04188 D49 3.14133 0.00000 -0.00181 0.00374 0.00194 -3.13992 D50 2.03157 0.00008 -0.00098 0.00278 0.00180 2.03337 D51 -1.06672 0.00010 -0.00131 0.00334 0.00204 -1.06468 D52 -2.14874 0.00004 -0.00110 0.00280 0.00170 -2.14704 D53 1.03616 0.00006 -0.00143 0.00337 0.00194 1.03810 D54 1.00171 0.00000 0.00135 -0.00141 -0.00005 1.00165 D55 3.09983 -0.00000 0.00156 -0.00167 -0.00012 3.09971 D56 -1.08637 0.00001 0.00147 -0.00136 0.00011 -1.08627 D57 -1.11822 -0.00001 0.00047 -0.00108 -0.00061 -1.11883 D58 0.97990 -0.00001 0.00067 -0.00135 -0.00068 0.97923 D59 3.07689 0.00000 0.00059 -0.00104 -0.00045 3.07644 D60 3.08752 -0.00001 0.00089 -0.00138 -0.00049 3.08703 D61 -1.09755 -0.00001 0.00109 -0.00165 -0.00055 -1.09810 D62 0.99944 0.00000 0.00101 -0.00134 -0.00033 0.99911 D63 2.34478 0.00001 0.00199 -0.00420 -0.00221 2.34257 D64 -0.79802 0.00000 0.00130 -0.00425 -0.00295 -0.80097 D65 -1.80470 -0.00003 0.00221 -0.00425 -0.00204 -1.80674 D66 1.33568 -0.00004 0.00152 -0.00430 -0.00278 1.33290 D67 0.28247 -0.00001 0.00193 -0.00413 -0.00220 0.28028 D68 -2.86033 -0.00002 0.00124 -0.00417 -0.00293 -2.86327 D69 -0.01512 0.00004 0.00092 0.00035 0.00127 -0.01384 D70 3.13971 0.00004 0.00079 0.00012 0.00091 3.14062 D71 3.09852 0.00000 -0.00038 0.00054 0.00016 3.09868 D72 -0.02984 -0.00000 -0.00051 0.00031 -0.00020 -0.03004 D73 2.85239 0.00000 -0.00162 0.00207 0.00045 2.85284 D74 -0.28784 -0.00000 -0.00172 0.00213 0.00041 -0.28742 D75 -0.30307 0.00001 -0.00148 0.00231 0.00083 -0.30224 D76 2.83989 0.00000 -0.00158 0.00237 0.00079 2.84068 D77 3.13045 -0.00000 -0.00021 0.00010 -0.00011 3.13034 D78 -0.03302 -0.00000 -0.00024 0.00005 -0.00019 -0.03321 D79 -0.01250 -0.00000 -0.00011 0.00004 -0.00007 -0.01257 D80 3.10722 -0.00000 -0.00014 -0.00001 -0.00015 3.10707 D81 -3.13385 0.00000 0.00017 -0.00008 0.00010 -3.13375 D82 0.00072 -0.00000 -0.00001 0.00017 0.00015 0.00087 D83 0.00908 0.00000 0.00008 -0.00002 0.00006 0.00914 D84 -3.13953 -0.00000 -0.00011 0.00022 0.00011 -3.13942 D85 0.00697 0.00000 0.00006 -0.00003 0.00002 0.00699 D86 3.13784 0.00000 0.00009 -0.00009 0.00000 3.13784 D87 -3.11297 0.00000 0.00009 0.00002 0.00011 -3.11286 D88 0.01790 0.00000 0.00012 -0.00004 0.00008 0.01799 D89 3.14015 0.00000 0.00014 -0.00010 0.00004 3.14019 D90 0.00212 0.00000 0.00003 0.00000 0.00003 0.00215 D91 0.00919 0.00000 0.00011 -0.00005 0.00006 0.00925 D92 -3.12884 -0.00000 0.00000 0.00005 0.00005 -3.12879 D93 3.13967 -0.00000 -0.00017 0.00012 -0.00005 3.13962 D94 0.00075 0.00000 -0.00004 -0.00004 -0.00008 0.00067 D95 -0.00549 -0.00000 -0.00007 0.00002 -0.00005 -0.00553 D96 3.13877 0.00000 0.00006 -0.00014 -0.00007 3.13870 D97 -0.00019 -0.00000 0.00002 -0.00001 0.00000 -0.00019 D98 -3.13470 0.00000 0.00020 -0.00026 -0.00006 -3.13476 D99 3.13872 -0.00000 -0.00012 0.00015 0.00003 3.13875 D100 0.00421 0.00000 0.00007 -0.00009 -0.00003 0.00418 D101 -3.10016 -0.00000 0.00018 -0.00039 -0.00020 -3.10036 D102 0.03021 0.00001 -0.00011 -0.00004 -0.00014 0.03007 D103 0.00033 -0.00002 0.00048 -0.00092 -0.00044 -0.00010 D104 3.13070 -0.00001 0.00019 -0.00056 -0.00038 3.13032 D105 -0.03252 0.00003 -0.00028 0.00051 0.00023 -0.03230 D106 3.09809 0.00000 -0.00048 0.00063 0.00016 3.09825 D107 -3.13203 0.00005 -0.00060 0.00106 0.00046 -3.13157 D108 -0.00142 0.00002 -0.00079 0.00118 0.00039 -0.00102 D109 3.14053 0.00001 -0.00016 0.00031 0.00015 3.14068 D110 0.00107 0.00001 0.00012 0.00011 0.00023 0.00130 D111 0.01027 -0.00000 0.00014 -0.00005 0.00009 0.01036 D112 -3.12919 0.00000 0.00042 -0.00025 0.00017 -3.12902 D113 -3.14086 0.00001 -0.00016 0.00029 0.00013 -3.14073 D114 -0.00076 0.00000 0.00010 -0.00008 0.00002 -0.00074 D115 -0.00141 0.00000 -0.00044 0.00049 0.00005 -0.00136 D116 3.13869 -0.00001 -0.00018 0.00012 -0.00006 3.13863 D117 0.00033 -0.00001 0.00014 -0.00025 -0.00010 0.00023 D118 3.14146 -0.00001 0.00030 -0.00041 -0.00010 3.14136 D119 -3.13974 -0.00000 -0.00012 0.00013 0.00001 -3.13973 D120 0.00138 -0.00000 0.00004 -0.00004 0.00001 0.00139 D121 3.13189 -0.00003 0.00029 -0.00048 -0.00019 3.13170 D122 0.00109 -0.00000 0.00048 -0.00061 -0.00012 0.00097 D123 -0.00925 -0.00003 0.00013 -0.00032 -0.00019 -0.00944 D124 -3.14005 0.00000 0.00033 -0.00045 -0.00012 -3.14017 Item Value Threshold Converged? Maximum Force 0.000271 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.021929 0.000006 NO RMS Displacement 0.004601 0.000004 NO Predicted change in Energy=-1.585586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998101 7.965849 6.689531 2 9 0 -2.043859 10.786446 2.824776 3 9 0 2.434650 9.520347 0.030186 4 8 0 1.048223 8.399229 4.475486 5 7 0 1.090884 11.134663 5.110797 6 7 0 2.078976 10.841341 5.980973 7 7 0 2.762927 12.409853 4.498253 8 7 0 -0.525158 7.363857 6.472438 9 7 0 3.816853 4.295137 11.929950 10 6 0 3.054820 11.633461 5.573579 11 6 0 1.518437 12.060987 4.231934 12 6 0 -0.148161 10.401300 5.132980 13 6 0 -0.089735 9.167439 4.189215 14 6 0 -1.387540 8.313150 4.361847 15 6 0 -1.368676 7.090253 3.437637 16 6 0 -1.514911 7.865937 5.789660 17 6 0 -2.202900 7.287578 8.050576 18 6 0 -0.886306 7.037432 7.759315 19 6 0 3.020839 4.765021 11.224473 20 6 0 0.115298 6.462171 8.663690 21 6 0 -0.088883 6.430953 10.050863 22 6 0 0.858769 5.872875 10.894155 23 6 0 2.039898 5.340124 10.357678 24 6 0 2.259587 5.375646 8.973954 25 6 0 1.302894 5.932801 8.138883 26 6 0 0.044644 9.651357 2.754346 27 6 0 1.185693 9.344683 2.013564 28 6 0 1.324873 9.830204 0.720995 29 6 0 0.358866 10.625744 0.120376 30 6 0 -0.784767 10.938909 0.849267 31 6 0 -0.921137 10.451147 2.139731 32 1 0 4.011650 11.655880 6.076797 33 1 0 0.896475 12.444350 3.435494 34 1 0 0.887016 7.979755 5.342329 35 1 0 -2.247336 8.942613 4.116063 36 1 0 -2.741352 7.089768 8.966690 37 1 0 -0.987363 6.864709 10.479086 38 1 0 0.698640 5.853759 11.967306 39 1 0 3.176296 4.964597 8.563551 40 1 0 1.465060 5.957114 7.066623 41 1 0 1.962956 8.735693 2.458317 42 1 0 0.503861 10.989183 -0.891226 43 1 0 -1.572458 11.556724 0.430852 44 1 0 -0.966327 11.065395 4.850148 45 1 0 -0.299706 10.074746 6.163293 46 1 0 -0.482317 6.484831 3.639311 47 1 0 -2.258607 6.474740 3.593595 48 1 0 -1.342841 7.403263 2.390620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878798 0.000000 3 F 8.733735 5.428609 0.000000 4 O 4.632770 4.240828 4.789549 0.000000 5 N 5.408658 3.895351 5.497667 2.808565 0.000000 6 N 5.877688 5.192530 6.106014 3.048418 1.348915 7 N 7.598705 5.342394 5.331102 4.361861 2.190216 8 N 2.554402 5.227428 7.410367 2.745058 4.322573 9 N 9.347712 12.624945 13.069725 8.948627 10.035481 10 C 7.164815 5.854049 5.964820 3.961375 2.078464 11 C 6.573359 4.036645 4.994897 3.699850 1.346580 12 C 4.059117 3.011614 5.786666 2.423205 1.439981 13 C 4.019203 2.881229 4.877970 1.402514 2.472477 14 C 2.851778 2.985052 5.901674 2.439931 3.829419 15 C 3.741190 3.807008 5.655208 2.938018 5.020573 16 C 1.737701 4.195199 7.176883 2.929353 4.235044 17 C 1.716054 6.290974 9.529889 4.958512 5.855884 18 C 2.542848 6.304340 8.771149 4.047274 5.264146 19 C 8.187713 11.509285 12.176569 7.915018 9.037373 20 C 3.981407 7.579856 9.448239 4.707822 5.950378 21 C 4.702979 8.660749 10.785478 6.020959 6.922499 22 C 6.077405 9.883487 11.567769 6.900556 7.822246 23 C 6.762482 10.153034 11.148416 6.703859 7.874457 24 C 6.290550 9.252501 9.859015 5.553887 7.032505 25 C 4.973174 7.937151 8.938811 4.423642 6.022760 26 C 5.252134 2.378073 3.626341 2.353151 2.974504 27 C 6.424171 3.628602 2.350435 2.640803 3.578528 28 C 7.601799 4.085175 1.343441 4.027460 4.585491 29 C 7.842070 3.621145 2.353491 4.939592 5.069433 30 C 6.917125 2.347593 3.612183 4.791586 4.660153 31 C 5.584905 1.357283 4.071595 3.680286 3.652760 32 H 7.945337 6.928257 6.603707 4.685282 3.120208 33 H 6.768564 3.430334 4.744671 4.179427 2.135348 34 H 4.112089 4.775522 5.743471 0.976403 3.169955 35 H 2.853148 2.260209 6.240927 3.359340 4.115616 36 H 2.453343 7.202433 10.609422 6.020506 6.776070 37 H 4.429030 8.665141 11.311150 6.522391 7.167297 38 H 6.780983 10.744234 12.607634 7.920164 8.663344 39 H 7.116365 9.699355 9.701712 5.747840 7.371579 40 H 4.908872 7.323130 7.946584 3.584923 5.547277 41 H 6.565662 4.516021 2.594995 2.240293 3.681198 42 H 8.881000 4.510061 2.595077 5.983793 6.032415 43 H 7.355128 2.558597 4.512680 5.761667 5.401241 44 H 4.137465 2.311065 6.098021 3.362622 2.074814 45 H 3.464926 3.833312 6.737883 2.733672 2.040812 46 H 4.222135 4.648201 5.545164 2.589722 5.124565 47 H 3.514979 4.384975 6.633270 3.926388 5.935982 48 H 4.640800 3.482218 4.931849 3.325027 5.219744 6 7 8 9 10 6 N 0.000000 7 N 2.264173 0.000000 8 N 4.372179 6.338058 0.000000 9 N 9.014617 11.053936 7.619353 0.000000 10 C 1.321248 1.358055 5.643909 9.738334 0.000000 11 C 2.204741 1.319617 5.590990 11.173657 2.084050 12 C 2.423400 3.593271 3.341008 9.960189 3.459976 13 C 3.273477 4.329715 2.942042 9.945840 4.229179 14 C 4.585853 5.833349 2.469708 10.025284 5.676911 15 C 5.694341 6.818592 3.161708 10.335462 6.691061 16 C 4.669652 6.372974 1.303027 8.881525 5.926497 17 C 5.936914 7.969701 2.304594 7.761551 7.257123 18 C 5.140537 7.267347 1.375875 6.858141 6.436878 19 C 8.081031 10.185873 6.473784 1.162810 8.894337 20 C 5.498193 7.728888 2.454547 5.391290 6.703119 21 C 6.380841 8.643583 3.723677 4.831920 7.549505 22 C 7.093230 9.341598 4.867223 3.508902 8.143434 23 C 7.029969 9.210684 5.076425 2.592607 7.970179 24 C 6.234129 8.352563 4.238557 3.511481 7.166253 25 C 5.417808 7.572192 2.857750 4.834679 6.492115 26 C 3.995709 4.247303 4.402447 11.274323 4.575803 27 C 4.333390 4.249308 5.170323 11.434843 4.626645 28 C 5.409108 4.794817 6.525687 12.747063 5.458208 29 C 6.111617 5.303618 7.195144 13.838364 6.166124 30 C 5.877496 5.297633 6.668467 13.714816 6.127313 31 C 4.889589 4.792858 5.334840 12.497737 5.384925 32 H 2.099496 2.149322 6.257844 9.406268 1.081320 33 H 3.232245 2.148090 6.087321 12.128234 3.144424 34 H 3.165013 4.884391 1.910684 8.096735 4.254694 35 H 5.079374 6.104962 3.318263 10.928415 6.121918 36 H 6.798851 8.863821 3.347825 7.720164 8.108882 37 H 6.741591 8.976840 4.063990 5.638102 7.946335 38 H 7.913121 10.150389 5.828520 3.486252 8.935115 39 H 6.512291 8.492900 4.881595 3.491581 7.309476 40 H 5.040953 7.065326 2.508576 5.651995 6.080908 41 H 4.105645 4.277938 4.917907 10.623903 4.392504 42 H 7.051947 6.013997 8.271966 14.838083 6.979698 43 H 6.681960 6.005593 7.428172 14.628895 6.918470 44 H 3.256200 3.979791 4.065444 10.901321 4.125006 45 H 2.505801 4.195808 2.737758 9.143538 3.745691 46 H 5.569810 6.809940 2.966670 9.592305 6.539199 47 H 6.601622 7.826863 3.476078 10.543088 7.665850 48 H 6.034886 6.809214 4.163100 11.281920 6.882240 11 12 13 14 15 11 C 0.000000 12 C 2.518729 0.000000 13 C 3.310689 1.554515 0.000000 14 C 4.744245 2.547759 1.563301 0.000000 15 C 5.802975 3.914955 2.552501 1.532969 0.000000 16 C 5.406122 2.954200 2.507281 1.501623 2.480943 17 C 7.156522 4.735988 4.786382 3.914503 4.691915 18 C 6.592519 4.331062 4.232856 3.663534 4.348835 19 C 10.216846 8.883495 8.862946 8.894867 9.236307 20 C 7.277087 5.296419 5.232727 4.918383 5.468847 21 C 8.254738 6.320818 6.468947 6.131401 6.768109 22 C 9.116638 7.396734 7.530607 7.326111 7.876749 23 C 9.108604 7.596089 7.565290 7.519056 7.910012 24 C 8.229814 6.768125 6.541462 6.572822 6.837760 25 C 7.270859 5.577499 5.291709 5.212533 5.529801 26 C 3.187734 2.501497 1.520224 2.534956 3.003932 27 C 3.522810 3.553359 2.528159 3.633183 3.692592 28 C 4.164199 4.686320 3.803804 4.786903 4.705602 29 C 4.506599 5.043179 4.345497 5.136935 5.146680 30 C 4.243376 4.364000 3.844012 4.426755 4.674694 31 C 3.594499 3.091848 2.557249 3.118712 3.630490 32 H 3.127898 4.446210 5.155255 6.577701 7.533792 33 H 1.080795 2.854256 3.504119 4.810579 5.813542 34 H 4.276462 2.641836 1.922058 2.499220 3.083376 35 H 4.890678 2.751077 2.170516 1.093564 2.159523 36 H 8.079403 5.691065 5.845688 4.953187 5.696900 37 H 8.503367 6.464718 6.758016 6.299107 7.055372 38 H 9.951770 8.252588 8.491214 8.260978 8.863293 39 H 8.477627 7.237304 6.889532 7.049519 7.172878 40 H 6.730199 5.108057 4.582909 4.583017 4.741688 41 H 3.794852 3.792741 2.719550 3.876569 3.842695 42 H 5.331500 6.087840 5.429731 6.191391 6.119404 43 H 4.925051 5.047141 4.693873 5.099773 5.388102 44 H 2.747261 1.091060 2.192597 2.826784 4.237785 45 H 3.313751 1.091397 2.182722 2.744414 4.180800 46 H 5.953800 4.204930 2.766388 2.164310 1.092173 47 H 6.773455 4.716097 3.508476 2.174563 1.093232 48 H 5.768166 4.235095 2.813812 2.171550 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.433017 0.000000 18 C 2.227354 1.371432 0.000000 19 C 7.728253 6.612440 5.695345 0.000000 20 C 3.590012 2.535990 1.466980 4.228487 0.000000 21 C 4.717053 3.033813 2.500979 3.717937 1.402467 22 C 5.971811 4.411478 3.772095 2.451733 2.423839 23 C 6.315313 5.207363 4.265562 1.429798 2.798691 24 C 5.530651 4.941851 3.759457 2.453000 2.423793 25 C 4.146792 3.759496 2.481306 3.719665 1.402155 26 C 3.851371 6.220044 5.722672 10.221402 6.715373 27 C 4.872253 7.222171 6.529183 10.449015 7.326581 28 C 6.133033 8.522494 7.888399 11.783694 8.711666 29 C 6.577869 8.977420 8.531109 12.834919 9.506991 30 C 5.863766 8.197693 7.936031 12.658770 9.050774 31 C 4.511969 6.825627 6.575286 11.419447 7.716746 32 H 6.707383 7.848471 6.939085 8.658188 6.989147 33 H 5.684958 7.582704 7.149020 11.142406 7.983153 34 H 2.445876 4.166688 3.142366 7.034724 3.732298 35 H 2.120520 4.268666 4.330750 9.784449 5.693464 36 H 3.492867 1.080891 2.213976 6.610966 2.940431 37 H 4.824053 2.748456 2.727124 4.585845 2.161842 38 H 6.863816 5.080900 4.649766 2.670161 3.409448 39 H 6.174113 5.881763 4.631218 2.672921 3.409174 40 H 3.762242 4.023957 2.678774 4.596656 2.151177 41 H 4.893861 7.122131 6.253236 9.681469 6.862171 42 H 7.646198 10.049092 9.611490 13.851553 10.580228 43 H 6.507076 8.756898 8.637197 13.554625 9.827645 44 H 3.379373 5.103308 4.969320 9.809395 6.074757 45 H 2.548561 3.866819 3.480900 8.052003 4.413039 46 H 2.756393 4.802506 4.176482 8.530213 5.059845 47 H 2.703926 4.530838 4.421884 9.435359 5.598343 48 H 3.434697 5.726097 5.400476 10.199950 6.508703 21 22 23 24 25 21 C 0.000000 22 C 1.385870 0.000000 23 C 2.411587 1.402390 0.000000 24 C 2.790827 2.428312 1.401505 0.000000 25 C 2.416788 2.791480 2.411947 1.386732 0.000000 26 C 7.976715 9.010894 8.965401 7.865824 6.663639 27 C 8.643641 9.540714 9.294643 8.084152 7.012432 28 C 10.029958 10.925699 10.655409 9.424866 8.379458 29 C 10.789408 11.786178 11.643281 10.467192 9.338703 30 C 10.270116 11.369507 11.390128 10.306722 9.086141 31 C 8.912947 10.038356 10.120521 9.087591 7.832726 32 H 7.739989 8.160315 7.880515 7.134744 6.659069 33 H 8.994163 9.940691 9.984692 9.082906 8.042843 34 H 5.051876 5.938225 5.783642 4.674829 3.490515 35 H 6.796264 8.063108 8.385467 7.525603 6.151925 36 H 2.940249 4.261082 5.277921 5.286554 4.287162 37 H 1.085719 2.136403 3.391668 3.876263 3.404450 38 H 2.150837 1.085200 2.157243 3.409590 3.876621 39 H 3.876041 3.409929 2.156690 1.085241 2.151139 40 H 3.397786 3.876169 3.397375 2.146459 1.084726 41 H 8.195646 8.976543 8.598587 7.336990 6.368730 42 H 11.868366 12.852928 12.681053 11.485474 10.380189 43 H 11.000869 12.153095 12.257124 11.219397 9.965435 44 H 7.021068 8.174550 8.494057 7.732110 6.504511 45 H 5.332436 6.432639 6.744128 6.044116 4.860761 46 H 6.423837 7.403091 7.266937 6.099732 4.872152 47 H 6.812190 7.961059 8.094277 7.111283 5.799796 48 H 7.822858 8.916237 8.897947 7.773608 6.496514 26 27 28 29 30 26 C 0.000000 27 C 1.394561 0.000000 28 C 2.409459 1.387746 0.000000 29 C 2.825945 2.430828 1.388091 0.000000 30 C 2.444390 2.789240 2.386685 1.391852 0.000000 31 C 1.396478 2.383047 2.728176 2.397225 1.386292 32 H 5.549228 5.462373 6.263903 7.062787 7.130690 33 H 2.998398 3.422494 3.792860 3.819209 3.432419 34 H 3.193978 3.610112 4.997261 5.877839 5.633743 35 H 2.758580 4.045720 5.007493 5.058729 4.098325 36 H 7.274389 8.297728 9.593523 10.018571 9.194383 37 H 8.276597 9.085015 10.457579 11.102279 10.458182 38 H 9.986395 10.559391 11.945033 12.776425 12.315439 39 H 8.094431 8.127114 9.413160 10.548635 10.530556 40 H 5.853268 6.089916 7.435556 8.442164 8.278619 41 H 2.146158 1.082964 2.150208 3.407546 3.872104 42 H 3.910352 3.406916 2.148615 1.084642 2.166196 43 H 3.412340 3.873693 3.385200 2.166363 1.084999 44 H 2.722857 3.954522 4.881107 4.931549 4.006995 45 H 3.452354 4.467622 5.684863 6.103618 5.405639 46 H 3.329825 3.688369 4.793123 5.498878 5.264469 47 H 4.012505 4.753553 5.687909 6.012092 5.443560 48 H 2.666709 3.210104 3.974216 4.293507 3.897180 31 32 33 34 35 31 C 0.000000 32 H 6.425283 0.000000 33 H 2.992587 4.159625 0.000000 34 H 4.431008 4.880233 4.854762 0.000000 35 H 2.817866 7.097972 4.754881 3.500712 0.000000 36 H 7.824285 8.648925 8.514662 5.205106 5.215906 37 H 9.078093 8.205218 9.181145 5.580582 6.811261 38 H 10.970000 8.907230 10.782710 6.960292 8.936543 39 H 9.389178 7.187143 9.351003 4.970740 8.063532 40 H 7.082693 6.319874 7.456046 2.720001 5.603650 41 H 3.370797 5.081146 3.980753 3.169639 4.529624 42 H 3.392167 7.829585 4.581720 6.932580 6.068812 43 H 2.137003 7.941585 3.988907 6.554870 4.568350 44 H 2.779515 5.160775 2.715289 3.632946 2.585743 45 H 4.088631 4.592957 3.806147 2.543871 3.044033 46 H 4.262977 7.271645 6.120333 2.647667 3.063213 47 H 4.440086 8.504506 6.753946 3.901037 2.522597 48 H 3.087131 7.768090 5.614166 3.743954 2.482914 36 37 38 39 40 36 H 0.000000 37 H 2.326902 0.000000 38 H 4.729160 2.465648 0.000000 39 H 6.300590 4.961427 4.302899 0.000000 40 H 4.752585 4.299187 4.961328 2.480768 0.000000 41 H 8.197469 8.748583 10.016232 7.277859 5.404155 42 H 11.086720 12.186838 13.847467 11.525205 9.464300 43 H 9.704666 11.105150 13.067955 11.495547 9.198674 44 H 5.991848 7.023614 8.977037 8.256538 6.076096 45 H 4.767680 5.422480 7.245688 6.630042 4.570044 46 H 5.818089 6.868908 8.434951 6.320182 3.977088 47 H 5.429683 7.012712 8.902245 7.517923 5.118160 48 H 6.730439 8.114166 9.913703 8.029618 5.642753 41 42 43 44 45 41 H 0.000000 42 H 4.292623 0.000000 43 H 4.956610 2.526083 0.000000 44 H 4.441741 5.927110 4.487647 0.000000 45 H 4.543077 7.158781 6.056156 1.774857 0.000000 46 H 3.527107 6.464325 6.099731 4.762558 4.392189 47 H 4.921621 6.937221 6.024974 4.931838 4.837426 48 H 3.564862 5.199966 4.598332 4.427443 4.738989 46 47 48 46 H 0.000000 47 H 1.776907 0.000000 48 H 1.772921 1.774241 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335638 0.0739021 0.0660906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.2987655387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2444008393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.004125 0.001063 -0.001195 Rot= 1.000000 -0.000032 -0.000032 0.000100 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2246 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2246 848. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173538 A.U. after 8 cycles NFock= 8 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 0.000041771 0.000043422 0.000029927 2 9 -0.000001156 -0.000001718 0.000019940 3 9 -0.000037097 0.000014850 0.000029267 4 8 -0.000060523 -0.000047653 0.000019398 5 7 0.000007648 -0.000055390 0.000004875 6 7 -0.000016405 0.000043782 -0.000047722 7 7 -0.000050137 -0.000030359 0.000020678 8 7 0.000105272 0.000040358 -0.000047938 9 7 0.000006568 0.000019846 0.000029265 10 6 0.000068174 0.000006639 0.000040931 11 6 0.000001332 0.000060962 -0.000021357 12 6 -0.000011671 0.000057422 0.000018606 13 6 0.000039020 -0.000078871 0.000082403 14 6 -0.000017886 0.000008641 -0.000037052 15 6 0.000028628 0.000009457 -0.000025734 16 6 -0.000004353 0.000003932 -0.000030177 17 6 -0.000008936 -0.000041525 0.000021609 18 6 -0.000027216 0.000048866 0.000002016 19 6 -0.000029675 -0.000028079 -0.000075411 20 6 -0.000031523 0.000021186 0.000004486 21 6 -0.000004934 -0.000015018 0.000064472 22 6 -0.000063188 0.000036288 0.000011979 23 6 0.000032941 0.000002937 0.000026659 24 6 0.000006792 0.000007137 -0.000043700 25 6 0.000077649 -0.000027847 -0.000009212 26 6 0.000017120 -0.000006697 0.000004210 27 6 -0.000009685 -0.000004591 0.000000104 28 6 0.000077651 -0.000029970 -0.000050194 29 6 -0.000035387 0.000025280 0.000025284 30 6 0.000009973 0.000010503 -0.000018366 31 6 0.000012226 -0.000027021 -0.000014595 32 1 0.000000492 -0.000000171 0.000007460 33 1 -0.000013060 -0.000018775 0.000007530 34 1 -0.000099987 0.000026396 -0.000057618 35 1 -0.000002094 -0.000026704 -0.000004588 36 1 -0.000009114 -0.000011442 -0.000000761 37 1 0.000005384 -0.000010198 0.000008713 38 1 -0.000015065 0.000004191 0.000005608 39 1 0.000008846 -0.000002194 -0.000013074 40 1 0.000006122 -0.000010989 0.000001539 41 1 -0.000000330 0.000001359 0.000008590 42 1 0.000004078 0.000000084 -0.000005680 43 1 -0.000000665 -0.000001448 0.000001052 44 1 -0.000008412 -0.000036547 0.000017215 45 1 -0.000029137 -0.000008730 0.000001108 46 1 0.000011634 0.000006469 0.000010592 47 1 0.000015163 0.000017275 -0.000002352 48 1 0.000003151 0.000004654 -0.000019988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105272 RMS 0.000031622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230262 RMS 0.000037993 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= -1.30D-06 DEPred=-1.59D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 2.1213D-01 3.8259D-02 Trust test= 8.21D-01 RLast= 1.28D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00330 0.00493 0.00814 0.00976 Eigenvalues --- 0.01150 0.01194 0.01302 0.01570 0.01661 Eigenvalues --- 0.01700 0.01771 0.01801 0.01859 0.02011 Eigenvalues --- 0.02066 0.02071 0.02127 0.02135 0.02169 Eigenvalues --- 0.02171 0.02176 0.02186 0.02200 0.02202 Eigenvalues --- 0.02205 0.02217 0.02227 0.02231 0.02243 Eigenvalues --- 0.02246 0.02280 0.02368 0.02437 0.02472 Eigenvalues --- 0.02529 0.02654 0.03239 0.04527 0.04670 Eigenvalues --- 0.05037 0.05485 0.05529 0.05602 0.05661 Eigenvalues --- 0.05932 0.06803 0.08079 0.09418 0.12586 Eigenvalues --- 0.15716 0.15923 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16049 0.16681 0.17731 Eigenvalues --- 0.19057 0.19495 0.21384 0.21994 0.22396 Eigenvalues --- 0.22454 0.22920 0.23205 0.23526 0.23697 Eigenvalues --- 0.23933 0.24382 0.24595 0.24947 0.24986 Eigenvalues --- 0.24995 0.24996 0.25041 0.25188 0.25521 Eigenvalues --- 0.26427 0.27756 0.29138 0.29852 0.30042 Eigenvalues --- 0.30642 0.31730 0.33261 0.34436 0.34443 Eigenvalues --- 0.34540 0.34584 0.34729 0.34972 0.35284 Eigenvalues --- 0.35356 0.35361 0.35391 0.35427 0.35438 Eigenvalues --- 0.35641 0.35883 0.35903 0.35954 0.36156 Eigenvalues --- 0.39630 0.40725 0.41085 0.41614 0.42313 Eigenvalues --- 0.42972 0.43378 0.44472 0.45344 0.46379 Eigenvalues --- 0.46554 0.46704 0.46823 0.46867 0.47476 Eigenvalues --- 0.47774 0.47857 0.48343 0.49762 0.52007 Eigenvalues --- 0.52330 0.53401 0.54190 0.56184 0.59317 Eigenvalues --- 0.63349 0.64230 1.26089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.78401340D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.46404 -0.20905 -0.15561 -0.23223 0.02591 RFO-DIIS coefs: 0.04147 0.06547 0.00000 Iteration 1 RMS(Cart)= 0.00235099 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28378 -0.00001 -0.00011 -0.00002 -0.00013 3.28365 R2 3.24287 0.00001 0.00001 0.00005 0.00006 3.24293 R3 2.56489 0.00001 0.00005 0.00002 0.00007 2.56496 R4 2.53874 -0.00005 0.00001 -0.00012 -0.00011 2.53862 R5 2.65037 -0.00013 -0.00002 -0.00031 -0.00032 2.65004 R6 1.84513 -0.00005 -0.00008 0.00001 -0.00007 1.84506 R7 2.54908 -0.00000 0.00002 -0.00009 -0.00007 2.54901 R8 2.54467 0.00001 -0.00006 0.00010 0.00004 2.54471 R9 2.72117 0.00001 -0.00012 0.00005 -0.00006 2.72111 R10 2.49680 0.00000 0.00004 -0.00002 0.00002 2.49682 R11 2.56635 0.00001 -0.00006 0.00004 -0.00002 2.56633 R12 2.49372 -0.00000 0.00008 -0.00014 -0.00006 2.49366 R13 2.46236 0.00003 -0.00001 0.00010 0.00009 2.46245 R14 2.60003 0.00003 -0.00004 0.00011 0.00007 2.60009 R15 2.19739 0.00001 -0.00002 0.00001 -0.00001 2.19738 R16 2.04340 0.00001 0.00003 -0.00002 0.00001 2.04341 R17 2.04241 -0.00001 0.00003 -0.00003 0.00000 2.04241 R18 2.93761 0.00003 -0.00013 0.00023 0.00010 2.93771 R19 2.06180 -0.00002 0.00004 -0.00004 -0.00000 2.06180 R20 2.06244 0.00001 0.00007 -0.00004 0.00003 2.06247 R21 2.95421 -0.00018 -0.00021 -0.00016 -0.00037 2.95384 R22 2.87281 -0.00000 0.00012 -0.00023 -0.00011 2.87270 R23 2.89689 -0.00001 0.00002 -0.00004 -0.00003 2.89686 R24 2.83766 -0.00004 -0.00015 0.00020 0.00006 2.83771 R25 2.06654 -0.00001 0.00005 -0.00004 0.00001 2.06654 R26 2.06391 0.00001 0.00000 -0.00000 0.00000 2.06391 R27 2.06591 -0.00002 0.00002 -0.00005 -0.00003 2.06588 R28 2.06568 0.00002 -0.00001 0.00006 0.00005 2.06573 R29 2.59163 0.00000 0.00003 -0.00006 -0.00002 2.59161 R30 2.04259 0.00001 0.00000 0.00001 0.00001 2.04259 R31 2.77219 0.00001 -0.00004 0.00006 0.00003 2.77222 R32 2.70193 -0.00004 0.00006 -0.00010 -0.00004 2.70189 R33 2.65028 0.00005 -0.00005 0.00011 0.00005 2.65033 R34 2.64969 0.00007 -0.00008 0.00017 0.00009 2.64978 R35 2.61892 -0.00004 -0.00000 -0.00008 -0.00008 2.61883 R36 2.05171 -0.00001 0.00002 -0.00002 -0.00000 2.05171 R37 2.65013 0.00007 -0.00005 0.00013 0.00008 2.65022 R38 2.05073 0.00001 0.00001 0.00002 0.00002 2.05075 R39 2.64846 0.00003 -0.00004 0.00005 0.00001 2.64848 R40 2.62054 -0.00004 0.00002 -0.00009 -0.00007 2.62047 R41 2.05081 0.00001 0.00000 0.00003 0.00003 2.05084 R42 2.04983 -0.00000 0.00001 -0.00002 -0.00000 2.04983 R43 2.63534 0.00000 0.00001 -0.00004 -0.00004 2.63530 R44 2.63896 -0.00002 0.00002 -0.00009 -0.00007 2.63889 R45 2.62246 0.00002 0.00001 0.00003 0.00005 2.62251 R46 2.04651 0.00000 -0.00002 0.00003 0.00001 2.04651 R47 2.62311 0.00003 -0.00005 0.00010 0.00004 2.62316 R48 2.63022 -0.00001 0.00003 -0.00002 0.00001 2.63023 R49 2.04968 0.00001 -0.00001 0.00002 0.00000 2.04968 R50 2.61971 0.00001 -0.00003 0.00002 -0.00002 2.61969 R51 2.05035 -0.00000 0.00001 -0.00000 0.00000 2.05035 A1 1.56327 0.00001 -0.00002 0.00017 0.00014 1.56341 A2 1.85726 -0.00018 0.00037 -0.00137 -0.00100 1.85626 A3 1.91563 -0.00001 -0.00012 0.00011 -0.00002 1.91561 A4 2.10553 0.00003 0.00038 -0.00010 0.00028 2.10581 A5 2.25700 -0.00002 -0.00020 0.00005 -0.00015 2.25685 A6 1.78415 0.00004 0.00026 -0.00017 0.00009 1.78424 A7 1.78376 0.00004 0.00021 -0.00009 0.00012 1.78388 A8 1.96290 -0.00003 -0.00007 0.00014 0.00007 1.96298 A9 2.01324 -0.00005 -0.00030 0.00017 -0.00013 2.01310 A10 2.12056 0.00002 0.00016 -0.00012 0.00004 2.12059 A11 2.14936 0.00003 0.00014 -0.00005 0.00009 2.14946 A12 1.92792 -0.00001 -0.00004 -0.00001 -0.00005 1.92786 A13 2.14389 -0.00002 0.00004 -0.00008 -0.00004 2.14385 A14 2.21136 0.00003 0.00001 0.00009 0.00009 2.21146 A15 1.94179 0.00004 -0.00024 0.00052 0.00028 1.94207 A16 1.90844 -0.00000 -0.00024 0.00018 -0.00006 1.90838 A17 1.86127 0.00001 0.00027 -0.00005 0.00022 1.86148 A18 1.93256 -0.00002 -0.00006 -0.00015 -0.00021 1.93235 A19 1.91863 -0.00002 0.00017 -0.00026 -0.00010 1.91854 A20 1.89939 -0.00000 0.00012 -0.00025 -0.00013 1.89926 A21 1.91913 0.00007 -0.00006 0.00051 0.00045 1.91957 A22 1.93020 -0.00010 -0.00014 -0.00029 -0.00043 1.92977 A23 1.87055 0.00001 0.00016 -0.00019 -0.00003 1.87053 A24 1.91293 -0.00004 -0.00001 -0.00017 -0.00018 1.91275 A25 1.90042 0.00000 -0.00002 0.00026 0.00024 1.90066 A26 1.93003 0.00006 0.00007 -0.00010 -0.00003 1.93001 A27 1.93814 0.00000 0.00007 -0.00036 -0.00028 1.93786 A28 1.91576 -0.00023 -0.00011 -0.00059 -0.00070 1.91506 A29 1.88950 0.00009 -0.00007 0.00031 0.00024 1.88974 A30 1.91423 0.00015 -0.00028 0.00060 0.00033 1.91455 A31 1.91065 -0.00005 0.00014 -0.00002 0.00011 1.91077 A32 1.89488 0.00003 0.00025 0.00007 0.00032 1.89521 A33 1.91863 -0.00002 -0.00007 -0.00013 -0.00020 1.91844 A34 1.93170 -0.00001 0.00003 -0.00000 0.00003 1.93172 A35 1.92765 0.00001 0.00009 -0.00004 0.00006 1.92771 A36 1.89884 0.00001 -0.00006 0.00012 0.00006 1.89890 A37 1.89275 0.00001 -0.00004 0.00004 -0.00001 1.89274 A38 1.89347 0.00000 0.00004 0.00002 0.00006 1.89353 A39 1.98137 0.00001 0.00009 -0.00021 -0.00012 1.98124 A40 2.15038 0.00011 0.00027 0.00010 0.00037 2.15074 A41 2.15144 -0.00012 -0.00036 0.00012 -0.00024 2.15120 A42 1.92678 -0.00002 -0.00002 -0.00008 -0.00011 1.92667 A43 2.11030 0.00001 -0.00005 0.00008 0.00002 2.11032 A44 2.24575 0.00001 0.00007 0.00002 0.00009 2.24584 A45 1.99035 0.00003 0.00003 -0.00002 0.00001 1.99037 A46 2.08338 -0.00001 -0.00005 0.00005 -0.00000 2.08337 A47 2.20938 -0.00001 0.00003 -0.00004 -0.00001 2.20937 A48 2.11658 0.00001 0.00004 -0.00002 0.00002 2.11661 A49 2.08932 -0.00002 -0.00002 -0.00001 -0.00003 2.08929 A50 2.07728 0.00001 -0.00003 0.00003 0.00000 2.07729 A51 2.10746 -0.00001 0.00002 -0.00003 -0.00001 2.10744 A52 2.09636 0.00002 -0.00003 0.00009 0.00006 2.09642 A53 2.07916 -0.00001 0.00001 -0.00006 -0.00005 2.07912 A54 2.08991 -0.00001 0.00004 -0.00003 0.00001 2.08992 A55 2.10358 -0.00001 0.00003 -0.00005 -0.00002 2.10356 A56 2.08965 0.00002 -0.00008 0.00009 0.00001 2.08966 A57 2.09291 -0.00000 0.00004 -0.00001 0.00003 2.09294 A58 2.09578 -0.00003 0.00006 -0.00010 -0.00004 2.09574 A59 2.09449 0.00003 -0.00010 0.00011 0.00001 2.09450 A60 2.09046 -0.00002 0.00007 -0.00008 -0.00001 2.09045 A61 2.08999 0.00002 -0.00008 0.00009 0.00001 2.09000 A62 2.10273 -0.00000 0.00001 -0.00001 -0.00000 2.10273 A63 2.10670 -0.00000 -0.00001 0.00001 0.00000 2.10670 A64 2.08076 0.00001 -0.00005 0.00009 0.00004 2.08080 A65 2.09570 -0.00001 0.00006 -0.00010 -0.00004 2.09566 A66 2.09866 0.00002 0.00005 0.00003 0.00008 2.09874 A67 2.13718 -0.00003 -0.00001 -0.00013 -0.00014 2.13704 A68 2.04656 0.00000 -0.00004 0.00011 0.00007 2.04663 A69 2.09426 -0.00000 0.00000 -0.00003 -0.00003 2.09423 A70 2.08605 -0.00001 -0.00000 -0.00007 -0.00008 2.08598 A71 2.10281 0.00001 0.00000 0.00010 0.00011 2.10292 A72 2.07270 0.00001 -0.00001 0.00003 0.00003 2.07273 A73 2.07667 0.00001 -0.00003 0.00005 0.00002 2.07669 A74 2.13381 -0.00002 0.00004 -0.00009 -0.00005 2.13376 A75 2.06482 0.00001 -0.00004 0.00009 0.00004 2.06486 A76 2.09736 -0.00001 0.00001 -0.00007 -0.00006 2.09730 A77 2.12101 -0.00000 0.00003 -0.00002 0.00002 2.12103 A78 2.08191 -0.00001 0.00003 -0.00006 -0.00004 2.08187 A79 2.12079 0.00001 0.00002 0.00005 0.00007 2.12085 A80 2.08049 0.00000 -0.00005 0.00001 -0.00003 2.08046 A81 2.08451 -0.00003 0.00001 -0.00012 -0.00011 2.08440 A82 2.05362 0.00002 -0.00002 0.00013 0.00011 2.05372 A83 2.14501 0.00001 0.00001 -0.00001 0.00000 2.14501 A84 3.14075 -0.00005 0.00033 -0.00247 -0.00213 3.13862 A85 3.14444 -0.00004 0.00031 -0.00126 -0.00095 3.14348 D1 0.00042 -0.00003 0.00034 -0.00095 -0.00061 -0.00019 D2 3.14024 0.00001 0.00059 0.00030 0.00089 3.14113 D3 0.00751 0.00003 -0.00044 0.00102 0.00057 0.00809 D4 -3.10763 0.00001 -0.00022 0.00064 0.00041 -3.10721 D5 1.23084 -0.00001 0.00116 0.00012 0.00128 1.23212 D6 -0.88416 0.00006 0.00131 0.00019 0.00149 -0.88267 D7 -2.98922 0.00003 0.00120 0.00060 0.00180 -2.98743 D8 0.01068 -0.00000 -0.00018 -0.00016 -0.00034 0.01034 D9 3.05425 0.00001 0.00032 0.00039 0.00071 3.05496 D10 -0.01305 0.00000 0.00023 0.00004 0.00027 -0.01278 D11 3.13366 0.00000 -0.00032 0.00025 -0.00007 3.13360 D12 -3.04559 -0.00001 -0.00037 -0.00056 -0.00094 -3.04653 D13 0.10112 -0.00001 -0.00093 -0.00035 -0.00127 0.09985 D14 -1.57923 -0.00000 0.00028 -0.00021 0.00007 -1.57916 D15 2.56384 -0.00000 0.00068 -0.00049 0.00018 2.56403 D16 0.51288 -0.00000 0.00051 -0.00027 0.00024 0.51313 D17 1.44303 0.00001 0.00091 0.00046 0.00137 1.44440 D18 -0.69708 0.00001 0.00131 0.00018 0.00148 -0.69559 D19 -2.74804 0.00001 0.00114 0.00040 0.00154 -2.74649 D20 -0.00529 0.00000 0.00008 0.00024 0.00032 -0.00497 D21 3.12866 0.00000 0.00003 0.00006 0.00009 3.12875 D22 -0.00215 0.00000 0.00005 -0.00022 -0.00017 -0.00233 D23 -3.13596 0.00000 0.00010 -0.00003 0.00006 -3.13590 D24 0.00898 -0.00000 -0.00016 0.00010 -0.00006 0.00891 D25 -3.13798 -0.00000 0.00041 -0.00013 0.00029 -3.13770 D26 -0.00832 0.00002 -0.00013 0.00060 0.00047 -0.00785 D27 3.13505 -0.00002 -0.00039 -0.00065 -0.00103 3.13402 D28 0.01447 0.00000 -0.00023 0.00022 -0.00001 0.01446 D29 -3.13898 -0.00001 -0.00002 -0.00039 -0.00041 -3.13939 D30 0.90688 0.00006 0.00221 0.00023 0.00244 0.90932 D31 3.03220 -0.00004 0.00199 0.00008 0.00207 3.03427 D32 -1.13771 0.00001 0.00206 0.00002 0.00208 -1.13563 D33 3.03303 0.00008 0.00170 0.00072 0.00241 3.03544 D34 -1.12483 -0.00003 0.00147 0.00057 0.00205 -1.12279 D35 0.98844 0.00002 0.00154 0.00051 0.00205 0.99050 D36 -1.15087 0.00004 0.00192 0.00014 0.00206 -1.14881 D37 0.97445 -0.00007 0.00170 -0.00001 0.00169 0.97614 D38 3.08773 -0.00001 0.00177 -0.00007 0.00170 3.08943 D39 -1.02944 -0.00002 0.00045 0.00028 0.00073 -1.02872 D40 1.09014 0.00002 0.00008 0.00040 0.00048 1.09062 D41 -3.12742 -0.00001 0.00028 0.00033 0.00061 -3.12681 D42 3.13507 -0.00001 0.00062 -0.00006 0.00057 3.13564 D43 -1.02853 0.00003 0.00025 0.00007 0.00032 -1.02821 D44 1.03710 -0.00000 0.00045 -0.00001 0.00045 1.03755 D45 1.03978 -0.00002 0.00061 -0.00021 0.00040 1.04019 D46 -3.12382 0.00002 0.00024 -0.00008 0.00016 -3.12367 D47 -1.05819 -0.00002 0.00044 -0.00015 0.00029 -1.05790 D48 -0.04188 -0.00005 0.00018 -0.00029 -0.00011 -0.04199 D49 -3.13992 -0.00005 0.00008 -0.00037 -0.00029 -3.14021 D50 2.03337 0.00004 0.00019 0.00034 0.00053 2.03390 D51 -1.06468 0.00003 0.00010 0.00026 0.00035 -1.06433 D52 -2.14704 0.00003 0.00021 0.00024 0.00045 -2.14660 D53 1.03810 0.00003 0.00011 0.00015 0.00027 1.03836 D54 1.00165 -0.00009 -0.00046 0.00011 -0.00035 1.00130 D55 3.09971 -0.00009 -0.00056 0.00017 -0.00039 3.09932 D56 -1.08627 -0.00009 -0.00042 0.00017 -0.00025 -1.08652 D57 -1.11883 0.00010 -0.00018 0.00068 0.00050 -1.11833 D58 0.97923 0.00010 -0.00028 0.00075 0.00046 0.97969 D59 3.07644 0.00010 -0.00015 0.00074 0.00059 3.07703 D60 3.08703 -0.00001 -0.00041 0.00025 -0.00016 3.08687 D61 -1.09810 -0.00001 -0.00051 0.00031 -0.00020 -1.09830 D62 0.99911 -0.00001 -0.00037 0.00031 -0.00006 0.99904 D63 2.34257 -0.00000 -0.00126 -0.00114 -0.00240 2.34018 D64 -0.80097 0.00004 -0.00097 0.00022 -0.00075 -0.80172 D65 -1.80674 -0.00005 -0.00142 -0.00158 -0.00300 -1.80974 D66 1.33290 -0.00000 -0.00113 -0.00022 -0.00135 1.33155 D67 0.28028 -0.00000 -0.00126 -0.00121 -0.00247 0.27780 D68 -2.86327 0.00005 -0.00097 0.00015 -0.00083 -2.86409 D69 -0.01384 -0.00002 0.00047 -0.00092 -0.00045 -0.01429 D70 3.14062 -0.00001 0.00025 -0.00026 -0.00001 3.14061 D71 3.09868 -0.00001 0.00023 -0.00050 -0.00027 3.09841 D72 -0.03004 0.00000 0.00000 0.00016 0.00016 -0.02988 D73 2.85284 0.00001 0.00061 0.00024 0.00085 2.85369 D74 -0.28742 0.00001 0.00064 -0.00004 0.00060 -0.28683 D75 -0.30224 -0.00000 0.00084 -0.00045 0.00039 -0.30185 D76 2.84068 -0.00001 0.00087 -0.00073 0.00014 2.84082 D77 3.13034 -0.00000 -0.00001 -0.00016 -0.00016 3.13017 D78 -0.03321 -0.00000 -0.00003 -0.00012 -0.00015 -0.03336 D79 -0.01257 0.00000 -0.00004 0.00012 0.00009 -0.01249 D80 3.10707 0.00000 -0.00005 0.00016 0.00010 3.10717 D81 -3.13375 0.00000 0.00000 0.00020 0.00020 -3.13355 D82 0.00087 -0.00000 0.00010 -0.00011 -0.00001 0.00086 D83 0.00914 -0.00000 0.00003 -0.00007 -0.00004 0.00909 D84 -3.13942 -0.00001 0.00012 -0.00039 -0.00026 -3.13968 D85 0.00699 -0.00000 0.00001 -0.00012 -0.00010 0.00689 D86 3.13784 0.00000 -0.00000 0.00004 0.00004 3.13788 D87 -3.11286 -0.00000 0.00003 -0.00015 -0.00012 -3.11298 D88 0.01799 -0.00000 0.00002 0.00001 0.00002 0.01801 D89 3.14019 0.00001 -0.00001 0.00025 0.00024 3.14043 D90 0.00215 0.00000 0.00002 0.00006 0.00007 0.00222 D91 0.00925 0.00000 0.00001 0.00009 0.00010 0.00935 D92 -3.12879 -0.00000 0.00003 -0.00009 -0.00006 -3.12885 D93 3.13962 -0.00001 -0.00000 -0.00020 -0.00020 3.13942 D94 0.00067 -0.00000 -0.00004 -0.00004 -0.00007 0.00059 D95 -0.00553 -0.00000 -0.00002 -0.00001 -0.00003 -0.00556 D96 3.13870 0.00000 -0.00006 0.00015 0.00009 3.13879 D97 -0.00019 0.00000 -0.00000 0.00002 0.00002 -0.00017 D98 -3.13476 0.00001 -0.00010 0.00033 0.00023 -3.13452 D99 3.13875 -0.00000 0.00004 -0.00015 -0.00011 3.13864 D100 0.00418 0.00000 -0.00006 0.00017 0.00011 0.00429 D101 -3.10036 0.00000 -0.00027 0.00022 -0.00005 -3.10041 D102 0.03007 0.00000 -0.00020 -0.00000 -0.00020 0.02987 D103 -0.00010 0.00000 -0.00018 0.00030 0.00011 0.00001 D104 3.13032 0.00000 -0.00011 0.00007 -0.00003 3.13029 D105 -0.03230 0.00000 0.00002 0.00021 0.00023 -0.03207 D106 3.09825 -0.00000 0.00034 -0.00037 -0.00003 3.09822 D107 -3.13157 0.00000 -0.00007 0.00012 0.00005 -3.13152 D108 -0.00102 -0.00001 0.00024 -0.00045 -0.00020 -0.00123 D109 3.14068 -0.00000 0.00005 -0.00012 -0.00007 3.14061 D110 0.00130 0.00000 0.00004 0.00003 0.00007 0.00137 D111 0.01036 -0.00000 -0.00003 0.00010 0.00008 0.01044 D112 -3.12902 0.00000 -0.00004 0.00026 0.00021 -3.12880 D113 -3.14073 -0.00000 0.00005 -0.00007 -0.00002 -3.14075 D114 -0.00074 0.00000 0.00002 0.00007 0.00010 -0.00065 D115 -0.00136 -0.00000 0.00006 -0.00022 -0.00016 -0.00152 D116 3.13863 -0.00000 0.00004 -0.00008 -0.00004 3.13858 D117 0.00023 0.00000 -0.00001 0.00008 0.00007 0.00030 D118 3.14136 0.00000 0.00003 0.00007 0.00009 3.14145 D119 -3.13973 -0.00000 0.00001 -0.00006 -0.00005 -3.13978 D120 0.00139 -0.00000 0.00005 -0.00007 -0.00002 0.00137 D121 3.13170 -0.00000 0.00016 -0.00030 -0.00014 3.13156 D122 0.00097 0.00000 -0.00015 0.00026 0.00012 0.00108 D123 -0.00944 -0.00000 0.00013 -0.00029 -0.00017 -0.00960 D124 -3.14017 0.00000 -0.00018 0.00027 0.00009 -3.14008 Item Value Threshold Converged? Maximum Force 0.000230 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.010738 0.000006 NO RMS Displacement 0.002351 0.000004 NO Predicted change in Energy=-8.789422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997144 7.969479 6.690835 2 9 0 -2.042328 10.786749 2.825150 3 9 0 2.436051 9.518415 0.031363 4 8 0 1.047377 8.397482 4.476062 5 7 0 1.089594 11.135130 5.110609 6 7 0 2.079121 10.843032 5.979512 7 7 0 2.758411 12.414274 4.497681 8 7 0 -0.525478 7.363423 6.471998 9 7 0 3.815335 4.292593 11.929756 10 6 0 3.053092 11.637330 5.571835 11 6 0 1.514338 12.063313 4.232314 12 6 0 -0.148448 10.400170 5.133749 13 6 0 -0.089744 9.166548 4.189601 14 6 0 -1.387719 8.312723 4.361463 15 6 0 -1.368082 7.089731 3.437421 16 6 0 -1.515174 7.866087 5.789480 17 6 0 -2.201899 7.290932 8.051759 18 6 0 -0.885905 7.038793 7.759567 19 6 0 3.020566 4.762193 11.222696 20 6 0 0.115647 6.462701 8.663494 21 6 0 -0.087629 6.432186 10.050845 22 6 0 0.859854 5.873154 10.893622 23 6 0 2.039900 5.338569 10.356470 24 6 0 2.258678 5.373336 8.972574 25 6 0 1.302186 5.931505 8.138013 26 6 0 0.045474 9.650522 2.754892 27 6 0 1.186510 9.343193 2.014400 28 6 0 1.326323 9.828793 0.721903 29 6 0 0.360955 10.625096 0.121215 30 6 0 -0.782713 10.938806 0.849827 31 6 0 -0.919711 10.450866 2.140145 32 1 0 4.010407 11.661095 6.074075 33 1 0 0.890793 12.446115 3.436840 34 1 0 0.884014 7.977145 5.342041 35 1 0 -2.247352 8.942174 4.115060 36 1 0 -2.739914 7.094591 8.968450 37 1 0 -0.985235 6.867218 10.479605 38 1 0 0.700410 5.854557 11.966897 39 1 0 3.174501 4.960795 8.561644 40 1 0 1.463574 5.955031 7.065620 41 1 0 1.963276 8.733756 2.459417 42 1 0 0.506463 10.988591 -0.890295 43 1 0 -1.569962 11.557142 0.431345 44 1 0 -0.967690 11.063314 4.851802 45 1 0 -0.298872 10.073131 6.164090 46 1 0 -0.481681 6.484621 3.639860 47 1 0 -2.257962 6.474054 3.592913 48 1 0 -1.341565 7.402565 2.390342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877725 0.000000 3 F 8.733120 5.428609 0.000000 4 O 4.631043 4.240329 4.789598 0.000000 5 N 5.405542 3.892766 5.497768 2.810542 0.000000 6 N 5.876373 5.190329 6.104301 3.050503 1.348880 7 N 7.595561 5.337911 5.332721 4.366088 2.190169 8 N 2.554276 5.226805 7.409212 2.743522 4.322917 9 N 9.347494 12.624584 13.068411 8.948142 10.037466 10 C 7.163145 5.850733 5.963839 3.964874 2.078524 11 C 6.569420 4.032319 4.997404 3.703482 1.346601 12 C 4.055594 3.010956 5.787181 2.423491 1.439948 13 C 4.017726 2.880862 4.877949 1.402343 2.472733 14 C 2.852024 2.984891 5.901244 2.439264 3.829397 15 C 3.743328 3.807549 5.654305 2.936568 5.020457 16 C 1.737632 4.194689 7.176230 2.928159 4.234657 17 C 1.716087 6.289963 9.528851 4.956597 5.853387 18 C 2.542773 6.303409 8.769781 4.045371 5.263036 19 C 8.187630 11.508560 12.174121 7.913651 9.038837 20 C 3.981361 7.578952 9.446446 4.705963 5.950055 21 C 4.703001 8.659892 10.783496 6.019039 6.921666 22 C 6.077371 9.882628 11.565509 6.898730 7.822047 23 C 6.762424 10.152242 11.146114 6.702331 7.875421 24 C 6.290466 9.251730 9.856896 5.552597 7.034188 25 C 4.973118 7.936352 8.936964 4.422200 6.023959 26 C 5.251198 2.377996 3.626282 2.352944 2.973828 27 C 6.423324 3.628577 2.350424 2.640739 3.578679 28 C 7.601156 4.085235 1.343382 4.027428 4.585117 29 C 7.841495 3.621211 2.353475 4.939447 5.068048 30 C 6.916501 2.347691 3.612179 4.791361 4.658148 31 C 5.584066 1.357321 4.071555 3.679990 3.650915 32 H 7.944444 6.924998 6.601821 4.688748 3.120265 33 H 6.763491 3.425034 4.749371 4.182813 2.135347 34 H 4.108855 4.774106 5.743486 0.976366 3.173120 35 H 2.853584 2.260168 6.240424 3.358906 4.115262 36 H 2.453391 7.201305 10.608349 6.018525 6.773036 37 H 4.429169 8.664343 11.309279 6.520410 7.165619 38 H 6.780976 10.743401 12.605287 7.918299 8.662828 39 H 7.116271 9.698681 9.699634 5.746952 7.374204 40 H 4.908815 7.322461 7.945073 3.583936 5.549356 41 H 6.564662 4.515906 2.595121 2.240269 3.682219 42 H 8.880531 4.510168 2.595030 5.983663 6.030951 43 H 7.354549 2.558699 4.512708 5.761393 5.398782 44 H 4.131893 2.310553 6.099901 3.362787 2.074742 45 H 3.461717 3.833720 6.737793 2.733061 2.040956 46 H 4.223838 4.648406 5.544214 2.587719 5.124377 47 H 3.518495 4.385806 6.632234 3.924894 5.935921 48 H 4.642906 3.483222 4.930718 3.323722 5.219428 6 7 8 9 10 6 N 0.000000 7 N 2.264080 0.000000 8 N 4.374261 6.339791 0.000000 9 N 9.018208 11.059589 7.619696 0.000000 10 C 1.321261 1.358045 5.646480 9.744194 0.000000 11 C 2.204715 1.319587 5.591601 11.177177 2.084117 12 C 2.423532 3.593192 3.339894 9.959908 3.460108 13 C 3.273890 4.330661 2.941166 9.945605 4.229983 14 C 4.586886 5.833667 2.469613 10.025580 5.677924 15 C 5.694972 6.819301 3.161257 10.334966 6.692023 16 C 4.670896 6.373247 1.303073 8.881844 5.927790 17 C 5.936224 7.967733 2.304622 7.761186 7.256454 18 C 5.141226 7.267512 1.375909 6.858115 6.438044 19 C 8.084175 10.190627 6.473790 1.162804 8.899482 20 C 5.499662 7.730422 2.454587 5.391245 6.705499 21 C 6.381702 8.644244 3.723850 4.831282 7.551104 22 C 7.094701 9.343385 4.867321 3.508078 8.146008 23 C 7.032667 9.214514 5.076447 2.592578 7.974564 24 C 6.237646 8.357584 4.238497 3.512280 7.171732 25 C 5.420871 7.576206 2.857683 4.835211 6.496720 26 C 3.994494 4.246842 4.401555 11.273747 4.574751 27 C 4.332249 4.250776 5.169194 11.433877 4.626288 28 C 5.407203 4.795007 6.524631 12.746005 5.456591 29 C 6.108948 5.301171 7.194215 13.837448 6.162913 30 C 5.874772 5.293714 6.667709 13.714190 6.123619 31 C 4.887487 4.789731 5.334105 12.497258 5.382133 32 H 2.099532 2.149370 6.261196 9.413918 1.081324 33 H 3.232209 2.148114 6.087016 12.131054 3.144499 34 H 3.169852 4.890238 1.907912 8.097318 4.260829 35 H 5.080139 6.104059 3.318503 10.929055 6.122154 36 H 6.797621 8.861060 3.347875 7.719572 8.107551 37 H 6.741529 8.975975 4.064296 5.637118 7.946588 38 H 7.914196 10.151573 5.828670 3.484805 8.937136 39 H 6.516745 8.499604 4.881505 3.493041 7.316407 40 H 5.044906 7.070554 2.508442 5.652813 6.086582 41 H 4.105305 4.281702 4.916555 10.622681 4.393812 42 H 7.049021 6.011167 8.271041 14.837072 6.976053 43 H 6.678916 6.000381 7.427497 14.628347 6.914022 44 H 3.256272 3.979236 4.063222 10.900340 4.124879 45 H 2.506325 4.195813 2.736544 9.142440 3.746084 46 H 5.570227 6.811376 2.965674 9.591230 6.540456 47 H 6.602583 7.827439 3.475861 10.542611 7.666997 48 H 6.034902 6.809398 4.162625 11.281221 6.882452 11 12 13 14 15 11 C 0.000000 12 C 2.518628 0.000000 13 C 3.311518 1.554569 0.000000 14 C 4.744000 2.547480 1.563104 0.000000 15 C 5.803165 3.914594 2.552076 1.532955 0.000000 16 C 5.405499 2.952880 2.506524 1.501653 2.481239 17 C 7.153614 4.732737 4.784913 3.914745 4.693383 18 C 6.591546 4.328697 4.231533 3.663581 4.349257 19 C 10.219614 8.882832 8.862099 8.894704 9.235159 20 C 7.277262 5.294574 5.231509 4.918349 5.468679 21 C 8.254162 6.318736 6.467683 6.131535 6.768257 22 C 9.116987 7.395045 7.529415 7.326130 7.876465 23 C 9.110635 7.595096 7.564329 7.518927 7.909118 24 C 8.232855 6.767562 6.540670 6.572560 6.836470 25 C 7.273139 5.576639 5.290834 5.212304 5.528777 26 C 3.187773 2.501707 1.520166 2.534722 3.003604 27 C 3.525005 3.553822 2.528147 3.632799 3.691751 28 C 4.165503 4.686769 3.803780 4.786533 4.704926 29 C 4.505541 5.043370 4.345372 5.136598 5.146417 30 C 4.240540 4.363990 3.843852 4.426504 4.674792 31 C 3.591900 3.091776 2.557066 3.118484 3.630591 32 H 3.127975 4.446372 5.156088 6.579088 7.535082 33 H 1.080798 2.854017 3.504805 4.809519 5.813207 34 H 4.280838 2.642047 1.921197 2.496981 3.080100 35 H 4.889332 2.751159 2.170524 1.093569 2.159596 36 H 8.075757 5.687485 5.844126 4.953444 5.698616 37 H 8.501524 6.462208 6.756698 6.299455 7.056092 38 H 9.951628 8.250762 8.489992 8.261083 8.863198 39 H 8.482040 7.237351 6.889007 7.049170 7.171129 40 H 6.733595 5.107837 4.582370 4.582690 4.740216 41 H 3.798770 3.793199 2.719510 3.876108 3.841518 42 H 5.330287 6.088042 5.429609 6.191055 6.119164 43 H 4.921024 5.046968 4.693663 5.099539 5.388415 44 H 2.746675 1.091059 2.192492 2.825351 4.236762 45 H 3.313656 1.091414 2.182712 2.744829 4.180743 46 H 5.954569 4.204078 2.765603 2.164156 1.092175 47 H 6.773396 4.715783 3.508094 2.174556 1.093216 48 H 5.768155 4.235026 2.813543 2.171598 1.093135 16 17 18 19 20 16 C 0.000000 17 C 2.433166 0.000000 18 C 2.227473 1.371419 0.000000 19 C 7.728320 6.612376 5.695321 0.000000 20 C 3.590129 2.535983 1.466994 4.228451 0.000000 21 C 4.717328 3.033798 2.501034 3.717928 1.402496 22 C 5.972002 4.411419 3.772094 2.451775 2.423816 23 C 6.315401 5.207329 4.265560 1.429778 2.798676 24 C 5.530628 4.941844 3.759459 2.452961 2.423804 25 C 4.146773 3.759534 2.481340 3.719596 1.402203 26 C 3.850786 6.218934 5.721483 10.220109 6.714068 27 C 4.871567 7.220996 6.527795 10.447106 7.324918 28 C 6.132427 8.521495 7.887127 11.781661 8.710062 29 C 6.577327 8.976547 8.529986 12.833162 9.505590 30 C 5.863300 8.196883 7.935066 12.657484 9.049639 31 C 4.511464 6.824688 6.574290 11.418385 7.715666 32 H 6.709331 7.848713 6.941212 8.665040 6.992678 33 H 5.683331 7.578794 7.147150 11.144421 7.982481 34 H 2.443080 4.163690 3.139674 7.034407 3.730413 35 H 2.120786 4.269223 4.331147 9.784769 5.693839 36 H 3.492999 1.080895 2.214014 6.610963 2.940495 37 H 4.824504 2.748498 2.727253 4.585822 2.161906 38 H 6.864076 5.080835 4.649778 2.670247 3.409437 39 H 6.174032 5.881769 4.631231 2.672889 3.409205 40 H 3.762127 4.024027 2.678834 4.596560 2.151240 41 H 4.893034 7.120724 6.251586 9.679165 6.860174 42 H 7.645682 10.048295 9.610396 13.849668 10.578814 43 H 6.506651 8.756175 8.636333 13.553506 9.826642 44 H 3.376572 5.098417 4.965738 9.808088 6.071923 45 H 2.547698 3.863345 3.478126 8.050728 4.410674 46 H 2.756343 4.803555 4.176421 8.528300 5.059069 47 H 2.704514 4.533402 4.422949 9.434347 5.598655 48 H 3.434987 5.727502 5.400790 10.198540 6.508398 21 22 23 24 25 21 C 0.000000 22 C 1.385826 0.000000 23 C 2.411593 1.402435 0.000000 24 C 2.790875 2.428364 1.401513 0.000000 25 C 2.416856 2.791496 2.411918 1.386695 0.000000 26 C 7.975358 9.009476 8.964076 7.864615 6.662462 27 C 8.641865 9.538787 9.292761 8.082418 7.010822 28 C 10.028228 10.923761 10.653459 9.423055 8.377835 29 C 10.787923 11.784508 11.641592 10.465606 9.337278 30 C 10.268958 11.368232 11.388857 10.305510 9.085016 31 C 8.911864 10.037214 10.119430 9.086559 7.831721 32 H 7.742744 8.164208 7.886452 7.141832 6.665020 33 H 8.992758 9.940240 9.985936 9.085134 8.044278 34 H 5.050131 5.936954 5.782962 4.674430 3.489551 35 H 6.796910 8.063655 8.385803 7.525713 6.152032 36 H 2.940234 4.261047 5.277957 5.286648 4.287302 37 H 1.085719 2.136335 3.391662 3.876312 3.404542 38 H 2.150795 1.085213 2.157302 3.409654 3.876650 39 H 3.876107 3.410003 2.156718 1.085259 2.151118 40 H 3.397862 3.876181 3.397332 2.146400 1.084723 41 H 8.193486 8.974208 8.596313 7.334910 6.366796 42 H 11.866858 12.851199 12.679270 11.483795 10.378711 43 H 10.999876 12.151995 12.256013 11.218312 9.964424 44 H 7.017970 8.171981 8.492330 7.730851 6.502844 45 H 5.329912 6.430469 6.742549 6.042906 4.859302 46 H 6.423298 7.402073 7.265305 6.097734 4.870472 47 H 6.813001 7.961295 8.093617 7.110019 5.798874 48 H 7.822870 8.915779 8.896829 7.772084 6.495318 26 27 28 29 30 26 C 0.000000 27 C 1.394541 0.000000 28 C 2.409440 1.387770 0.000000 29 C 2.825877 2.430838 1.388114 0.000000 30 C 2.444349 2.789275 2.386740 1.391857 0.000000 31 C 1.396440 2.383048 2.728196 2.397194 1.386281 32 H 5.547980 5.461504 6.261580 7.058920 7.126603 33 H 2.999160 3.426209 3.796175 3.819714 3.430050 34 H 3.193224 3.609817 4.996990 5.877266 5.632886 35 H 2.758417 4.045367 5.007071 5.058289 4.097982 36 H 7.273202 8.296495 9.592481 10.017656 9.193513 37 H 8.275284 9.083315 10.455954 11.100906 10.457125 38 H 9.984955 10.557418 11.943041 12.774720 12.314159 39 H 8.093375 8.125510 9.411414 10.547094 10.529401 40 H 5.852353 6.088614 7.434219 8.440974 8.277675 41 H 2.146096 1.082967 2.150296 3.407608 3.872142 42 H 3.910285 3.406913 2.148600 1.084644 2.166213 43 H 3.412287 3.873729 3.385274 2.166409 1.085001 44 H 2.723879 3.956039 4.882889 4.933132 4.008183 45 H 3.452507 4.467560 5.684924 6.103801 5.406005 46 H 3.329262 3.687331 4.792373 5.498585 5.264472 47 H 4.012236 4.752688 5.687185 6.011868 5.443794 48 H 2.666474 3.209133 3.973399 4.293276 3.897500 31 32 33 34 35 31 C 0.000000 32 H 6.422345 0.000000 33 H 2.990044 4.159718 0.000000 34 H 4.429995 4.886890 4.858140 0.000000 35 H 2.817636 7.098579 4.752424 3.498888 0.000000 36 H 7.823265 8.648537 8.509968 5.202173 5.216472 37 H 9.077082 8.206484 9.178458 5.578584 6.812181 38 H 10.968861 8.910517 10.781779 6.959010 8.937228 39 H 9.388242 7.195884 9.354622 4.970970 8.063497 40 H 7.081870 6.326822 7.458571 2.719478 5.603552 41 H 3.370758 5.081910 3.985872 3.169666 4.529236 42 H 3.392151 7.825110 4.582160 6.932053 6.068352 43 H 2.136977 7.936733 3.984795 6.553877 4.568005 44 H 2.780374 5.160692 2.714445 3.632297 2.584485 45 H 4.089041 4.593432 3.805817 2.543254 3.045351 46 H 4.262876 7.273248 6.120810 2.643893 3.063164 47 H 4.440324 8.506115 6.753112 3.897530 2.522769 48 H 3.087507 7.768434 5.613909 3.741105 2.483042 36 37 38 39 40 36 H 0.000000 37 H 2.326840 0.000000 38 H 4.729080 2.465547 0.000000 39 H 6.300705 4.961495 4.302986 0.000000 40 H 4.752753 4.299307 4.961353 2.480699 0.000000 41 H 8.195997 8.746490 10.013830 7.275952 5.402603 42 H 11.085895 12.185463 13.845697 11.523537 9.463053 43 H 9.703882 11.104270 13.066868 11.494498 9.197803 44 H 5.986513 7.019949 8.974312 8.255992 6.075079 45 H 4.763908 5.419653 7.243445 6.629371 4.569213 46 H 5.819412 6.868920 8.434090 6.317727 3.974961 47 H 5.432655 7.014338 8.902772 7.515976 5.116533 48 H 6.732142 8.114785 9.913445 8.027581 5.641133 41 42 43 44 45 41 H 0.000000 42 H 4.292686 0.000000 43 H 4.956647 2.526168 0.000000 44 H 4.443074 5.928777 4.488545 0.000000 45 H 4.542668 7.158979 6.056594 1.774790 0.000000 46 H 3.525602 6.464092 6.099950 4.761243 4.391191 47 H 4.920357 6.937020 6.025499 4.930609 4.837596 48 H 3.563540 5.199747 4.598951 4.427150 4.739230 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772940 1.774286 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335698 0.0738968 0.0661116 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4491709949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3947989821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.001801 0.000395 0.000089 Rot= 1.000000 -0.000001 -0.000010 0.000052 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2987 2513. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2189 1107. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173614 A.U. after 8 cycles NFock= 8 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 -0.000005269 -0.000002411 0.000005293 2 9 0.000000728 -0.000000200 -0.000014662 3 9 -0.000003699 0.000003318 0.000005449 4 8 0.000021143 0.000034013 0.000036374 5 7 0.000018007 -0.000006068 0.000007985 6 7 0.000000079 -0.000021769 -0.000029400 7 7 0.000001430 -0.000002653 -0.000016518 8 7 0.000052016 -0.000005383 -0.000021485 9 7 0.000049046 -0.000035749 -0.000030220 10 6 -0.000003454 0.000021412 0.000042489 11 6 0.000004720 0.000024333 -0.000014882 12 6 -0.000004275 0.000008369 0.000002483 13 6 0.000037359 0.000023541 -0.000030318 14 6 -0.000093249 -0.000032489 -0.000022453 15 6 0.000014394 -0.000010460 -0.000005628 16 6 -0.000042957 0.000025658 0.000025497 17 6 -0.000002631 0.000013517 -0.000012066 18 6 -0.000001818 0.000002135 -0.000018130 19 6 -0.000102235 0.000076727 0.000073109 20 6 -0.000012217 -0.000000350 -0.000008205 21 6 -0.000008644 0.000009540 0.000019689 22 6 -0.000012779 -0.000002099 0.000041865 23 6 0.000049040 -0.000033074 -0.000056885 24 6 0.000011475 -0.000004711 -0.000017704 25 6 0.000024425 -0.000006069 -0.000017031 26 6 -0.000012782 0.000030370 0.000000585 27 6 -0.000001427 0.000008801 -0.000005622 28 6 0.000031573 -0.000006047 -0.000007150 29 6 -0.000029767 0.000006376 0.000020199 30 6 -0.000003299 0.000011332 -0.000018406 31 6 0.000005295 -0.000004434 -0.000009516 32 1 -0.000003635 0.000000330 0.000002764 33 1 -0.000007408 -0.000007758 0.000012060 34 1 0.000029504 -0.000059882 0.000065154 35 1 -0.000003488 -0.000040313 0.000021857 36 1 -0.000004201 -0.000003169 -0.000002471 37 1 0.000004630 -0.000007805 0.000003096 38 1 -0.000008770 0.000001761 -0.000002479 39 1 -0.000000964 0.000003174 -0.000007452 40 1 0.000003922 0.000000188 0.000000548 41 1 0.000001493 -0.000001500 -0.000002256 42 1 0.000001362 0.000003371 -0.000004039 43 1 0.000005290 0.000000210 -0.000005371 44 1 0.000003301 -0.000025561 0.000011582 45 1 -0.000006321 0.000001080 -0.000012228 46 1 -0.000001847 -0.000005960 -0.000006245 47 1 0.000007088 0.000010202 -0.000003789 48 1 -0.000000185 0.000006153 0.000004531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102235 RMS 0.000024025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134451 RMS 0.000019084 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= -7.65D-07 DEPred=-8.79D-07 R= 8.70D-01 Trust test= 8.70D-01 RLast= 9.91D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00330 0.00379 0.00820 0.00990 Eigenvalues --- 0.01149 0.01196 0.01286 0.01591 0.01637 Eigenvalues --- 0.01700 0.01799 0.01817 0.02009 0.02058 Eigenvalues --- 0.02068 0.02127 0.02131 0.02160 0.02171 Eigenvalues --- 0.02176 0.02185 0.02191 0.02199 0.02204 Eigenvalues --- 0.02215 0.02217 0.02225 0.02235 0.02243 Eigenvalues --- 0.02246 0.02324 0.02371 0.02453 0.02518 Eigenvalues --- 0.02571 0.02717 0.03305 0.04523 0.04673 Eigenvalues --- 0.05103 0.05487 0.05596 0.05642 0.05671 Eigenvalues --- 0.05942 0.06952 0.08444 0.09397 0.12590 Eigenvalues --- 0.15633 0.15934 0.15976 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16032 0.16103 0.17341 0.17678 Eigenvalues --- 0.19147 0.19722 0.21221 0.21973 0.22271 Eigenvalues --- 0.22436 0.22918 0.23300 0.23509 0.23764 Eigenvalues --- 0.23850 0.24426 0.24672 0.24861 0.24978 Eigenvalues --- 0.24994 0.25011 0.25090 0.25262 0.25514 Eigenvalues --- 0.27202 0.27928 0.29146 0.29961 0.30594 Eigenvalues --- 0.30861 0.31757 0.33279 0.34433 0.34474 Eigenvalues --- 0.34575 0.34592 0.34925 0.34983 0.35300 Eigenvalues --- 0.35353 0.35361 0.35392 0.35427 0.35442 Eigenvalues --- 0.35642 0.35885 0.35910 0.35977 0.36164 Eigenvalues --- 0.39672 0.39949 0.41241 0.41647 0.42312 Eigenvalues --- 0.42903 0.43377 0.45343 0.45893 0.46522 Eigenvalues --- 0.46577 0.46807 0.46872 0.47009 0.47665 Eigenvalues --- 0.47775 0.47905 0.48491 0.50237 0.52161 Eigenvalues --- 0.52536 0.53422 0.54417 0.56158 0.59393 Eigenvalues --- 0.63350 0.64350 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.06742578D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.69115 0.70215 -0.05527 -0.20053 -0.27240 RFO-DIIS coefs: 0.01385 0.03385 0.08720 0.00000 Iteration 1 RMS(Cart)= 0.00101904 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28365 -0.00000 -0.00008 0.00000 -0.00008 3.28357 R2 3.24293 -0.00001 0.00001 -0.00001 0.00000 3.24294 R3 2.56496 -0.00001 0.00005 -0.00004 0.00002 2.56498 R4 2.53862 -0.00001 0.00001 -0.00002 -0.00001 2.53861 R5 2.65004 0.00008 0.00006 -0.00005 0.00001 2.65006 R6 1.84506 0.00008 -0.00009 0.00014 0.00005 1.84511 R7 2.54901 -0.00001 0.00002 -0.00005 -0.00003 2.54898 R8 2.54471 0.00001 -0.00003 0.00004 0.00001 2.54472 R9 2.72111 0.00002 -0.00016 0.00016 0.00000 2.72111 R10 2.49682 0.00000 0.00004 -0.00002 0.00001 2.49684 R11 2.56633 0.00002 -0.00006 0.00006 0.00000 2.56633 R12 2.49366 0.00001 0.00004 -0.00004 0.00000 2.49366 R13 2.46245 0.00001 -0.00006 0.00009 0.00003 2.46248 R14 2.60009 -0.00002 -0.00009 0.00008 -0.00000 2.60009 R15 2.19738 0.00003 -0.00003 0.00003 0.00000 2.19739 R16 2.04341 -0.00000 0.00002 -0.00001 0.00000 2.04341 R17 2.04241 -0.00001 0.00004 -0.00005 -0.00000 2.04241 R18 2.93771 -0.00002 -0.00022 0.00019 -0.00003 2.93768 R19 2.06180 -0.00002 0.00005 -0.00007 -0.00002 2.06179 R20 2.06247 -0.00001 0.00009 -0.00009 0.00000 2.06248 R21 2.95384 0.00009 -0.00020 0.00026 0.00006 2.95390 R22 2.87270 0.00005 0.00018 -0.00012 0.00006 2.87275 R23 2.89686 0.00000 0.00003 -0.00002 0.00000 2.89687 R24 2.83771 -0.00003 -0.00026 0.00023 -0.00003 2.83768 R25 2.06654 -0.00002 0.00006 -0.00008 -0.00002 2.06652 R26 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R27 2.06588 -0.00001 0.00004 -0.00006 -0.00001 2.06586 R28 2.06573 -0.00000 -0.00004 0.00004 0.00000 2.06573 R29 2.59161 0.00001 0.00006 -0.00005 0.00001 2.59162 R30 2.04259 0.00000 -0.00001 0.00001 0.00000 2.04260 R31 2.77222 -0.00000 -0.00005 0.00005 0.00000 2.77222 R32 2.70189 -0.00003 0.00010 -0.00013 -0.00002 2.70187 R33 2.65033 0.00003 -0.00010 0.00013 0.00003 2.65036 R34 2.64978 0.00003 -0.00016 0.00019 0.00003 2.64981 R35 2.61883 -0.00001 0.00004 -0.00006 -0.00002 2.61881 R36 2.05171 -0.00001 0.00002 -0.00003 -0.00001 2.05171 R37 2.65022 0.00002 -0.00011 0.00013 0.00003 2.65025 R38 2.05075 -0.00000 -0.00000 0.00001 0.00000 2.05076 R39 2.64848 0.00002 -0.00007 0.00008 0.00002 2.64849 R40 2.62047 -0.00001 0.00005 -0.00006 -0.00001 2.62046 R41 2.05084 0.00000 -0.00001 0.00002 0.00001 2.05085 R42 2.04983 0.00000 0.00002 -0.00002 -0.00000 2.04983 R43 2.63530 0.00001 0.00001 -0.00001 -0.00000 2.63530 R44 2.63889 0.00003 0.00006 -0.00004 0.00001 2.63890 R45 2.62251 0.00000 -0.00000 0.00002 0.00001 2.62252 R46 2.04651 0.00000 -0.00002 0.00002 -0.00000 2.04651 R47 2.62316 0.00001 -0.00008 0.00009 0.00001 2.62316 R48 2.63023 -0.00002 0.00003 -0.00004 -0.00001 2.63022 R49 2.04968 0.00000 -0.00002 0.00002 0.00000 2.04968 R50 2.61969 0.00001 -0.00004 0.00003 -0.00000 2.61969 R51 2.05035 -0.00000 0.00001 -0.00001 0.00000 2.05036 A1 1.56341 -0.00002 -0.00013 0.00013 -0.00000 1.56341 A2 1.85626 0.00009 0.00087 -0.00078 0.00010 1.85636 A3 1.91561 0.00000 -0.00008 0.00008 -0.00000 1.91560 A4 2.10581 -0.00001 0.00026 -0.00014 0.00012 2.10592 A5 2.25685 0.00001 -0.00016 0.00009 -0.00007 2.25677 A6 1.78424 0.00001 0.00014 -0.00012 0.00003 1.78427 A7 1.78388 -0.00000 0.00012 -0.00009 0.00002 1.78390 A8 1.96298 -0.00003 -0.00013 0.00009 -0.00004 1.96294 A9 2.01310 -0.00001 -0.00016 0.00013 -0.00004 2.01307 A10 2.12059 0.00000 0.00010 -0.00009 0.00001 2.12060 A11 2.14946 0.00000 0.00007 -0.00003 0.00003 2.14949 A12 1.92786 -0.00000 -0.00002 0.00000 -0.00001 1.92785 A13 2.14385 -0.00001 0.00008 -0.00010 -0.00002 2.14383 A14 2.21146 0.00001 -0.00006 0.00009 0.00003 2.21149 A15 1.94207 -0.00001 -0.00034 0.00040 0.00006 1.94213 A16 1.90838 0.00001 -0.00022 0.00022 0.00000 1.90838 A17 1.86148 0.00000 0.00018 -0.00011 0.00007 1.86155 A18 1.93235 0.00000 0.00000 -0.00003 -0.00002 1.93232 A19 1.91854 -0.00001 0.00018 -0.00025 -0.00007 1.91846 A20 1.89926 -0.00000 0.00022 -0.00025 -0.00003 1.89923 A21 1.91957 -0.00003 -0.00027 0.00017 -0.00010 1.91948 A22 1.92977 0.00001 -0.00013 0.00014 0.00001 1.92977 A23 1.87053 0.00003 0.00024 -0.00013 0.00011 1.87064 A24 1.91275 0.00001 0.00003 -0.00008 -0.00005 1.91270 A25 1.90066 -0.00000 -0.00002 0.00006 0.00004 1.90070 A26 1.93001 -0.00000 0.00015 -0.00015 -0.00001 1.93000 A27 1.93786 0.00001 0.00018 -0.00019 -0.00001 1.93785 A28 1.91506 -0.00006 -0.00013 -0.00011 -0.00024 1.91483 A29 1.88974 0.00003 -0.00007 0.00020 0.00013 1.88987 A30 1.91455 0.00005 -0.00045 0.00054 0.00009 1.91464 A31 1.91077 -0.00002 0.00021 -0.00020 0.00001 1.91078 A32 1.89521 -0.00001 0.00027 -0.00026 0.00001 1.89522 A33 1.91844 0.00002 -0.00003 0.00005 0.00002 1.91846 A34 1.93172 -0.00001 0.00006 -0.00008 -0.00002 1.93170 A35 1.92771 -0.00001 0.00008 -0.00009 -0.00002 1.92769 A36 1.89890 -0.00000 -0.00009 0.00009 0.00001 1.89891 A37 1.89274 0.00000 -0.00006 0.00006 0.00000 1.89274 A38 1.89353 0.00001 0.00004 -0.00003 0.00001 1.89354 A39 1.98124 0.00003 0.00020 -0.00016 0.00003 1.98128 A40 2.15074 0.00003 0.00021 -0.00003 0.00018 2.15092 A41 2.15120 -0.00007 -0.00041 0.00019 -0.00021 2.15099 A42 1.92667 0.00001 0.00004 -0.00005 -0.00001 1.92667 A43 2.11032 -0.00001 -0.00007 0.00004 -0.00003 2.11029 A44 2.24584 -0.00000 0.00003 0.00001 0.00004 2.24587 A45 1.99037 0.00001 0.00002 -0.00001 0.00001 1.99038 A46 2.08337 -0.00001 -0.00006 0.00004 -0.00002 2.08336 A47 2.20937 0.00000 0.00005 -0.00004 0.00001 2.20938 A48 2.11661 -0.00000 0.00006 -0.00005 0.00000 2.11661 A49 2.08929 -0.00001 -0.00001 -0.00001 -0.00001 2.08927 A50 2.07729 0.00001 -0.00005 0.00006 0.00001 2.07730 A51 2.10744 -0.00000 0.00004 -0.00004 -0.00000 2.10744 A52 2.09642 0.00001 -0.00008 0.00011 0.00003 2.09645 A53 2.07912 -0.00001 0.00004 -0.00007 -0.00003 2.07909 A54 2.08992 -0.00001 0.00007 -0.00008 -0.00002 2.08990 A55 2.10356 -0.00000 0.00007 -0.00008 -0.00001 2.10355 A56 2.08966 0.00001 -0.00013 0.00016 0.00002 2.08969 A57 2.09294 -0.00004 0.00006 -0.00011 -0.00005 2.09289 A58 2.09574 0.00002 0.00010 -0.00007 0.00003 2.09577 A59 2.09450 0.00002 -0.00016 0.00018 0.00002 2.09452 A60 2.09045 -0.00001 0.00012 -0.00013 -0.00001 2.09044 A61 2.09000 0.00001 -0.00014 0.00016 0.00002 2.09002 A62 2.10273 -0.00000 0.00002 -0.00004 -0.00001 2.10272 A63 2.10670 -0.00001 -0.00002 0.00001 -0.00001 2.10669 A64 2.08080 0.00001 -0.00010 0.00012 0.00002 2.08081 A65 2.09566 0.00000 0.00012 -0.00013 -0.00001 2.09566 A66 2.09874 -0.00000 -0.00001 0.00002 0.00001 2.09875 A67 2.13704 0.00003 0.00007 -0.00005 0.00002 2.13706 A68 2.04663 -0.00002 -0.00006 0.00004 -0.00002 2.04661 A69 2.09423 0.00001 0.00002 -0.00001 0.00001 2.09424 A70 2.08598 -0.00000 0.00001 -0.00002 -0.00001 2.08596 A71 2.10292 -0.00001 -0.00002 0.00003 0.00001 2.10293 A72 2.07273 0.00000 -0.00000 0.00000 -0.00000 2.07273 A73 2.07669 0.00000 -0.00005 0.00005 0.00000 2.07670 A74 2.13376 -0.00000 0.00005 -0.00005 -0.00000 2.13376 A75 2.06486 0.00001 -0.00006 0.00007 0.00001 2.06487 A76 2.09730 -0.00000 0.00001 -0.00002 -0.00001 2.09729 A77 2.12103 -0.00001 0.00005 -0.00005 -0.00000 2.12102 A78 2.08187 -0.00001 0.00004 -0.00006 -0.00002 2.08186 A79 2.12085 -0.00000 0.00001 -0.00001 0.00000 2.12086 A80 2.08046 0.00001 -0.00005 0.00007 0.00001 2.08047 A81 2.08440 0.00001 0.00008 -0.00009 -0.00001 2.08439 A82 2.05372 -0.00002 -0.00008 0.00006 -0.00002 2.05371 A83 2.14501 0.00001 0.00000 0.00002 0.00002 2.14504 A84 3.13862 0.00013 0.00086 0.00200 0.00286 3.14148 A85 3.14348 0.00002 0.00034 0.00009 0.00043 3.14392 D1 -0.00019 0.00000 0.00017 -0.00023 -0.00006 -0.00025 D2 3.14113 0.00001 0.00034 0.00009 0.00043 3.14156 D3 0.00809 -0.00000 -0.00034 0.00037 0.00003 0.00811 D4 -3.10721 -0.00000 -0.00021 0.00025 0.00004 -3.10717 D5 1.23212 0.00000 0.00053 0.00018 0.00071 1.23283 D6 -0.88267 0.00001 0.00075 0.00009 0.00083 -0.88184 D7 -2.98743 -0.00000 0.00050 0.00027 0.00077 -2.98666 D8 0.01034 0.00001 -0.00001 0.00011 0.00010 0.01044 D9 3.05496 0.00001 0.00017 0.00036 0.00053 3.05549 D10 -0.01278 -0.00000 0.00011 -0.00010 0.00001 -0.01277 D11 3.13360 -0.00000 -0.00042 0.00033 -0.00009 3.13351 D12 -3.04653 -0.00000 -0.00012 -0.00035 -0.00048 -3.04701 D13 0.09985 -0.00000 -0.00066 0.00008 -0.00058 0.09927 D14 -1.57916 0.00001 0.00033 0.00005 0.00038 -1.57879 D15 2.56403 0.00000 0.00070 -0.00033 0.00036 2.56439 D16 0.51313 0.00000 0.00046 -0.00009 0.00036 0.51349 D17 1.44440 0.00001 0.00056 0.00034 0.00090 1.44530 D18 -0.69559 0.00000 0.00093 -0.00004 0.00089 -0.69470 D19 -2.74649 0.00000 0.00069 0.00020 0.00089 -2.74561 D20 -0.00497 -0.00002 -0.00009 -0.00010 -0.00019 -0.00516 D21 3.12875 0.00000 0.00000 0.00003 0.00003 3.12878 D22 -0.00233 0.00001 0.00016 0.00004 0.00020 -0.00213 D23 -3.13590 -0.00000 0.00006 -0.00009 -0.00003 -3.13593 D24 0.00891 -0.00001 -0.00015 0.00004 -0.00012 0.00880 D25 -3.13770 -0.00001 0.00041 -0.00042 -0.00001 -3.13771 D26 -0.00785 -0.00000 0.00005 0.00002 0.00008 -0.00777 D27 3.13402 -0.00001 -0.00012 -0.00030 -0.00042 3.13360 D28 0.01446 -0.00000 -0.00033 0.00027 -0.00005 0.01441 D29 -3.13939 0.00000 -0.00003 -0.00004 -0.00007 -3.13946 D30 0.90932 0.00000 0.00109 -0.00050 0.00059 0.90991 D31 3.03427 -0.00001 0.00078 -0.00027 0.00050 3.03477 D32 -1.13563 -0.00001 0.00097 -0.00048 0.00049 -1.13514 D33 3.03544 0.00001 0.00058 0.00003 0.00062 3.03606 D34 -1.12279 0.00000 0.00027 0.00026 0.00053 -1.12226 D35 0.99050 0.00000 0.00046 0.00006 0.00052 0.99101 D36 -1.14881 0.00000 0.00097 -0.00045 0.00052 -1.14829 D37 0.97614 -0.00000 0.00066 -0.00023 0.00043 0.97657 D38 3.08943 -0.00000 0.00085 -0.00043 0.00042 3.08984 D39 -1.02872 -0.00003 0.00013 -0.00007 0.00007 -1.02865 D40 1.09062 -0.00001 -0.00039 0.00041 0.00002 1.09064 D41 -3.12681 -0.00003 -0.00018 0.00016 -0.00002 -3.12683 D42 3.13564 0.00000 0.00053 -0.00031 0.00022 3.13586 D43 -1.02821 0.00003 0.00000 0.00017 0.00017 -1.02804 D44 1.03755 0.00000 0.00021 -0.00009 0.00013 1.03768 D45 1.04019 0.00000 0.00044 -0.00023 0.00020 1.04039 D46 -3.12367 0.00003 -0.00009 0.00025 0.00015 -3.12351 D47 -1.05790 0.00000 0.00012 -0.00001 0.00011 -1.05779 D48 -0.04199 0.00002 0.00007 -0.00016 -0.00009 -0.04208 D49 -3.14021 0.00001 0.00010 -0.00030 -0.00020 -3.14042 D50 2.03390 -0.00001 -0.00012 -0.00000 -0.00012 2.03378 D51 -1.06433 -0.00001 -0.00010 -0.00014 -0.00024 -1.06456 D52 -2.14660 -0.00001 0.00000 -0.00016 -0.00016 -2.14676 D53 1.03836 -0.00001 0.00002 -0.00030 -0.00028 1.03809 D54 1.00130 -0.00003 -0.00066 0.00059 -0.00007 1.00123 D55 3.09932 -0.00002 -0.00075 0.00068 -0.00006 3.09926 D56 -1.08652 -0.00003 -0.00061 0.00053 -0.00008 -1.08660 D57 -1.11833 0.00002 -0.00031 0.00048 0.00017 -1.11816 D58 0.97969 0.00002 -0.00040 0.00058 0.00018 0.97987 D59 3.07703 0.00001 -0.00027 0.00043 0.00016 3.07720 D60 3.08687 0.00001 -0.00050 0.00059 0.00009 3.08696 D61 -1.09830 0.00001 -0.00059 0.00069 0.00010 -1.09820 D62 0.99904 0.00000 -0.00046 0.00054 0.00008 0.99913 D63 2.34018 -0.00000 -0.00061 -0.00052 -0.00113 2.33905 D64 -0.80172 0.00000 -0.00042 -0.00017 -0.00058 -0.80230 D65 -1.80974 -0.00001 -0.00076 -0.00047 -0.00123 -1.81097 D66 1.33155 0.00000 -0.00057 -0.00012 -0.00069 1.33086 D67 0.27780 -0.00001 -0.00061 -0.00055 -0.00116 0.27665 D68 -2.86409 0.00000 -0.00042 -0.00020 -0.00061 -2.86471 D69 -0.01429 0.00000 0.00045 -0.00044 0.00001 -0.01428 D70 3.14061 0.00000 0.00012 -0.00009 0.00002 3.14064 D71 3.09841 0.00000 0.00030 -0.00031 -0.00001 3.09840 D72 -0.02988 -0.00000 -0.00002 0.00003 0.00001 -0.02987 D73 2.85369 -0.00000 0.00042 -0.00007 0.00035 2.85404 D74 -0.28683 0.00000 0.00053 -0.00019 0.00034 -0.28648 D75 -0.30185 0.00000 0.00077 -0.00043 0.00033 -0.30151 D76 2.84082 0.00000 0.00087 -0.00055 0.00033 2.84115 D77 3.13017 0.00000 0.00003 -0.00004 -0.00002 3.13016 D78 -0.03336 0.00000 -0.00003 0.00005 0.00002 -0.03334 D79 -0.01249 -0.00000 -0.00008 0.00007 -0.00001 -0.01249 D80 3.10717 0.00000 -0.00013 0.00016 0.00003 3.10719 D81 -3.13355 -0.00000 -0.00004 0.00006 0.00001 -3.13354 D82 0.00086 -0.00000 0.00016 -0.00017 -0.00001 0.00085 D83 0.00909 0.00000 0.00006 -0.00006 0.00001 0.00910 D84 -3.13968 0.00000 0.00026 -0.00028 -0.00002 -3.13970 D85 0.00689 0.00000 0.00004 -0.00004 0.00001 0.00689 D86 3.13788 0.00000 -0.00003 0.00005 0.00002 3.13789 D87 -3.11298 -0.00000 0.00010 -0.00013 -0.00003 -3.11301 D88 0.01801 -0.00000 0.00003 -0.00004 -0.00001 0.01799 D89 3.14043 -0.00000 -0.00007 0.00007 -0.00000 3.14043 D90 0.00222 -0.00000 0.00001 -0.00002 -0.00001 0.00222 D91 0.00935 -0.00000 -0.00000 -0.00001 -0.00001 0.00934 D92 -3.12885 -0.00000 0.00008 -0.00010 -0.00002 -3.12887 D93 3.13942 0.00000 0.00005 -0.00005 0.00000 3.13942 D94 0.00059 0.00000 -0.00005 0.00005 0.00000 0.00059 D95 -0.00556 0.00000 -0.00003 0.00003 0.00001 -0.00556 D96 3.13879 -0.00000 -0.00013 0.00014 0.00001 3.13880 D97 -0.00017 -0.00000 -0.00001 0.00000 -0.00001 -0.00017 D98 -3.13452 -0.00000 -0.00021 0.00023 0.00002 -3.13450 D99 3.13864 0.00000 0.00009 -0.00010 -0.00001 3.13863 D100 0.00429 -0.00000 -0.00011 0.00012 0.00001 0.00430 D101 -3.10041 -0.00000 -0.00024 0.00018 -0.00007 -3.10048 D102 0.02987 0.00000 -0.00017 0.00010 -0.00006 0.02981 D103 0.00001 0.00000 -0.00026 0.00030 0.00004 0.00005 D104 3.13029 0.00000 -0.00018 0.00023 0.00005 3.13034 D105 -0.03207 -0.00000 -0.00011 0.00017 0.00007 -0.03200 D106 3.09822 -0.00000 0.00035 -0.00028 0.00007 3.09829 D107 -3.13152 -0.00000 -0.00009 0.00004 -0.00004 -3.13156 D108 -0.00123 -0.00000 0.00037 -0.00041 -0.00005 -0.00127 D109 3.14061 0.00000 0.00010 -0.00010 -0.00000 3.14060 D110 0.00137 -0.00000 0.00002 -0.00003 -0.00001 0.00136 D111 0.01044 -0.00000 0.00002 -0.00003 -0.00001 0.01043 D112 -3.12880 -0.00000 -0.00006 0.00005 -0.00002 -3.12882 D113 -3.14075 -0.00000 0.00006 -0.00008 -0.00003 -3.14077 D114 -0.00065 -0.00000 -0.00003 0.00003 0.00000 -0.00064 D115 -0.00152 0.00000 0.00014 -0.00015 -0.00002 -0.00153 D116 3.13858 0.00000 0.00006 -0.00004 0.00001 3.13860 D117 0.00030 -0.00000 -0.00004 0.00005 0.00001 0.00031 D118 3.14145 0.00000 -0.00001 0.00004 0.00003 3.14148 D119 -3.13978 -0.00000 0.00004 -0.00006 -0.00002 -3.13980 D120 0.00137 -0.00000 0.00008 -0.00008 -0.00000 0.00137 D121 3.13156 0.00000 0.00023 -0.00021 0.00002 3.13157 D122 0.00108 0.00000 -0.00022 0.00024 0.00002 0.00110 D123 -0.00960 0.00000 0.00020 -0.00019 0.00000 -0.00960 D124 -3.14008 0.00000 -0.00025 0.00025 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.006195 0.000006 NO RMS Displacement 0.001019 0.000004 NO Predicted change in Energy=-4.097685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996899 7.971175 6.691363 2 9 0 -2.042227 10.786084 2.824652 3 9 0 2.437083 9.518271 0.032140 4 8 0 1.047283 8.397201 4.476662 5 7 0 1.089137 11.135227 5.110657 6 7 0 2.079117 10.843270 5.979065 7 7 0 2.756904 12.415868 4.498015 8 7 0 -0.525767 7.363182 6.471806 9 7 0 3.816679 4.290484 11.926477 10 6 0 3.052406 11.638571 5.571690 11 6 0 1.512984 12.064246 4.232804 12 6 0 -0.148656 10.399848 5.133935 13 6 0 -0.089741 9.166263 4.189776 14 6 0 -1.387819 8.312480 4.361361 15 6 0 -1.367894 7.089330 3.437531 16 6 0 -1.515418 7.866210 5.789462 17 6 0 -2.201606 7.292676 8.052284 18 6 0 -0.885916 7.039420 7.759669 19 6 0 3.020257 4.761432 11.222177 20 6 0 0.115583 6.462981 8.663435 21 6 0 -0.087313 6.432873 10.050865 22 6 0 0.860094 5.873498 10.893482 23 6 0 2.039698 5.338151 10.356078 24 6 0 2.258106 5.372501 8.972105 25 6 0 1.301687 5.931021 8.137706 26 6 0 0.045810 9.650229 2.755064 27 6 0 1.187073 9.343013 2.014878 28 6 0 1.327141 9.828538 0.722373 29 6 0 0.361796 10.624645 0.121378 30 6 0 -0.782114 10.938218 0.849658 31 6 0 -0.919353 10.450349 2.139976 32 1 0 4.009848 11.662664 6.073672 33 1 0 0.888949 12.447043 3.437716 34 1 0 0.883412 7.976307 5.342304 35 1 0 -2.247440 8.941820 4.114682 36 1 0 -2.739426 7.097167 8.969269 37 1 0 -0.984557 6.868457 10.479817 38 1 0 0.700932 5.855206 11.966805 39 1 0 3.173579 4.959366 8.560981 40 1 0 1.462778 5.954214 7.065263 41 1 0 1.963808 8.733719 2.460143 42 1 0 0.507503 10.988072 -0.890129 43 1 0 -1.569364 11.556377 0.430916 44 1 0 -0.968154 11.062718 4.852126 45 1 0 -0.298894 10.072686 6.164265 46 1 0 -0.481539 6.484265 3.640306 47 1 0 -2.257804 6.473678 3.592889 48 1 0 -1.341099 7.402002 2.390410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.877147 0.000000 3 F 8.733093 5.428600 0.000000 4 O 4.630529 4.240397 4.789793 0.000000 5 N 5.404216 3.892706 5.497530 2.810781 0.000000 6 N 5.875562 5.190286 6.103252 3.050434 1.348863 7 N 7.594229 5.337416 5.333141 4.367258 2.190164 8 N 2.554281 5.226628 7.408926 2.743042 4.323074 9 N 9.347660 12.623899 13.065538 8.946196 10.037201 10 C 7.162230 5.850490 5.963296 3.965612 2.078540 11 C 6.567860 4.031888 4.998152 3.704533 1.346606 12 C 4.054198 3.011242 5.787187 2.423401 1.439950 13 C 4.017181 2.880900 4.877980 1.402349 2.472771 14 C 2.852111 2.984701 5.901353 2.439302 3.829447 15 C 3.744159 3.807406 5.654582 2.936562 5.020522 16 C 1.737592 4.194435 7.176233 2.927940 4.234496 17 C 1.716088 6.289471 9.528558 4.955837 5.852125 18 C 2.542773 6.303089 8.769363 4.044621 5.262484 19 C 8.187606 11.508414 12.173107 7.912864 9.039091 20 C 3.981364 7.578704 9.445815 4.705140 5.949784 21 C 4.703011 8.659693 10.782722 6.018108 6.921115 22 C 6.077371 9.882458 11.564602 6.897803 7.821721 23 C 6.762415 10.152067 11.145179 6.701508 7.875538 24 C 6.290466 9.251537 9.856085 5.551929 7.034649 25 C 4.973125 7.936117 8.936313 4.421539 6.024282 26 C 5.250881 2.378005 3.626281 2.353068 2.973646 27 C 6.423167 3.628577 2.350423 2.640925 3.578473 28 C 7.601050 4.085232 1.343375 4.027622 4.584880 29 C 7.841328 3.621198 2.353475 4.939625 5.067802 30 C 6.916222 2.347686 3.612177 4.791516 4.657950 31 C 5.583693 1.357330 4.071536 3.680105 3.650758 32 H 7.943748 6.924748 6.600918 4.689401 3.120279 33 H 6.761615 3.424387 4.751039 4.183981 2.135337 34 H 4.108138 4.774179 5.743639 0.976392 3.174076 35 H 2.853616 2.260000 6.240529 3.358994 4.115307 36 H 2.453372 7.200730 10.608028 6.017704 6.771463 37 H 4.429208 8.664180 11.308540 6.519455 7.164734 38 H 6.780971 10.743251 12.604305 7.917319 8.662338 39 H 7.116267 9.698492 9.698823 5.746434 7.375018 40 H 4.908833 7.322213 7.944595 3.583528 5.550044 41 H 6.564550 4.515904 2.595132 2.240449 3.682053 42 H 8.880401 4.510158 2.595029 5.983847 6.030703 43 H 7.354232 2.558695 4.512707 5.761536 5.398608 44 H 4.129920 2.311019 6.100264 3.362728 2.074739 45 H 3.460261 3.834209 6.737648 2.732662 2.041008 46 H 4.224557 4.648299 5.544584 2.587685 5.124490 47 H 3.519844 4.385602 6.632529 3.924869 5.935965 48 H 4.643687 3.483124 4.930992 3.323738 5.219459 6 7 8 9 10 6 N 0.000000 7 N 2.264060 0.000000 8 N 4.374840 6.340458 0.000000 9 N 9.018305 11.060155 7.619170 0.000000 10 C 1.321268 1.358045 5.647342 9.744836 0.000000 11 C 2.204703 1.319588 5.591926 11.177253 2.084138 12 C 2.423601 3.593189 3.339679 9.959259 3.460182 13 C 3.273813 4.331089 2.940898 9.944339 4.230257 14 C 4.587103 5.833970 2.469469 10.024682 5.678325 15 C 5.695028 6.819868 3.160853 10.333225 6.692479 16 C 4.671137 6.373379 1.303089 8.881444 5.928166 17 C 5.935448 7.966602 2.304630 7.761590 7.255673 18 C 5.141132 7.267373 1.375907 6.858086 6.438153 19 C 8.084845 10.191864 6.473748 1.162806 8.900791 20 C 5.499840 7.730728 2.454573 5.391225 6.706009 21 C 6.381581 8.644069 3.723893 4.832071 7.551168 22 C 7.094797 9.343580 4.867339 3.509190 8.146396 23 C 7.033216 9.215495 5.076409 2.592571 7.975665 24 C 6.238561 8.359145 4.238426 3.511157 7.173380 25 C 5.421653 7.577483 2.857604 4.834390 6.498122 26 C 3.993979 4.246960 4.401301 11.272140 4.574549 27 C 4.331431 4.251209 5.168922 11.431652 4.626009 28 C 5.406290 4.795204 6.524356 12.743618 5.456064 29 C 6.108149 5.300942 7.193944 13.835396 6.162250 30 C 5.874221 5.293261 6.667469 13.712665 6.123040 31 C 4.887107 4.789414 5.333878 12.495981 5.381765 32 H 2.099543 2.149390 6.262256 9.414971 1.081325 33 H 3.232189 2.148130 6.087098 12.130957 3.144521 34 H 3.170907 4.892085 1.907218 8.095720 4.262550 35 H 5.080407 6.104049 3.318477 10.928523 6.122394 36 H 6.796540 8.859477 3.347891 7.720432 8.106368 37 H 6.741068 8.975201 4.064406 5.638319 7.946116 38 H 7.914114 10.151459 5.828705 3.486813 8.937239 39 H 6.518010 8.501807 4.881408 3.491067 7.318628 40 H 5.046045 7.072375 2.508325 5.651571 6.088480 41 H 4.104426 4.282539 4.916278 10.620120 4.393738 42 H 7.048175 6.010866 8.270765 14.834882 6.975298 43 H 6.678465 5.999718 7.427269 14.627050 6.913397 44 H 3.256380 3.979004 4.062713 10.899735 4.124837 45 H 2.506598 4.195807 2.736323 9.141930 3.746245 46 H 5.570249 6.812275 2.965104 9.588951 6.541091 47 H 6.602731 7.827910 3.475534 10.541081 7.667470 48 H 6.034786 6.809881 4.162219 11.279220 6.882727 11 12 13 14 15 11 C 0.000000 12 C 2.518592 0.000000 13 C 3.311931 1.554555 0.000000 14 C 4.744147 2.547450 1.563136 0.000000 15 C 5.803594 3.914570 2.552097 1.532956 0.000000 16 C 5.405359 2.952470 2.506330 1.501636 2.481307 17 C 7.152236 4.731373 4.784273 3.914737 4.693865 18 C 6.591082 4.327876 4.231015 3.663480 4.349214 19 C 10.220288 8.882592 8.861675 8.894486 9.234483 20 C 7.277183 5.293970 5.231015 4.918202 5.468371 21 C 8.253674 6.317979 6.467131 6.131451 6.768087 22 C 9.116812 7.394444 7.528888 7.326005 7.876127 23 C 9.111106 7.594765 7.563877 7.518719 7.908514 24 C 8.233810 6.767443 6.540313 6.572307 6.835707 25 C 7.273882 5.576429 5.290465 5.212061 5.528109 26 C 3.188070 2.501754 1.520196 2.534769 3.003752 27 C 3.525695 3.553813 2.528176 3.632912 3.692003 28 C 4.166060 4.686817 3.803820 4.786614 4.705163 29 C 4.505720 5.043493 4.345414 5.136605 5.146567 30 C 4.240412 4.364188 3.843903 4.426447 4.674844 31 C 3.591776 3.091976 2.557110 3.118412 3.630605 32 H 3.128001 4.446455 5.156327 6.579556 7.535564 33 H 1.080795 2.853908 3.505274 4.809512 5.813642 34 H 4.282359 2.642373 1.921287 2.496749 3.079491 35 H 4.889201 2.751294 2.170641 1.093557 2.159596 36 H 8.073968 5.685911 5.843419 4.953448 5.699235 37 H 8.500535 6.461262 6.756125 6.299470 7.056168 38 H 9.951200 8.250072 8.489432 8.260985 8.862935 39 H 8.483514 7.237454 6.888735 7.048868 7.170178 40 H 6.734822 5.107878 4.582139 4.582402 4.739369 41 H 3.799734 3.793106 2.719520 3.876271 3.841815 42 H 5.330440 6.088177 5.429652 6.191057 6.119310 43 H 4.920686 5.047212 4.693715 5.099433 5.388399 44 H 2.746391 1.091050 2.192455 2.825027 4.236589 45 H 3.313571 1.091415 2.182648 2.744913 4.180699 46 H 5.955280 4.203990 2.765598 2.164170 1.092175 47 H 6.773683 4.715733 3.508103 2.174538 1.093208 48 H 5.768598 4.235083 2.813579 2.171589 1.093136 16 17 18 19 20 16 C 0.000000 17 C 2.433138 0.000000 18 C 2.227458 1.371424 0.000000 19 C 7.728285 6.612357 5.695295 0.000000 20 C 3.590117 2.535993 1.466995 4.228423 0.000000 21 C 4.717361 3.033780 2.501049 3.717887 1.402510 22 C 5.972016 4.411403 3.772096 2.451742 2.423818 23 C 6.315372 5.207330 4.265545 1.429765 2.798661 24 C 5.530578 4.941880 3.759454 2.452978 2.423805 25 C 4.146721 3.759583 2.481344 3.719594 1.402218 26 C 3.850679 6.218479 5.721058 10.219573 6.713588 27 C 4.871539 7.220616 6.527361 10.446329 7.324342 28 C 6.132395 8.521165 7.886719 11.780836 8.709496 29 C 6.577238 8.976208 8.529601 12.832475 9.505093 30 C 5.863159 8.196509 7.934711 12.657008 9.049239 31 C 4.511299 6.824255 6.573926 11.417998 7.715291 32 H 6.709874 7.848175 6.941575 8.666798 6.993488 33 H 5.682933 7.577155 7.146454 11.144906 7.982182 34 H 2.442634 4.162773 3.138778 7.033807 3.729562 35 H 2.120774 4.269249 4.331143 9.784721 5.693828 36 H 3.492964 1.080896 2.214039 6.610992 2.940545 37 H 4.824599 2.748469 2.727300 4.585760 2.161934 38 H 6.864104 5.080799 4.649779 2.670222 3.409440 39 H 6.173958 5.881813 4.631223 2.672948 3.409208 40 H 3.762054 4.024102 2.678849 4.596565 2.151263 41 H 4.893052 7.120346 6.251124 9.678243 6.859521 42 H 7.645598 10.047984 9.610019 13.848933 10.578310 43 H 6.506478 8.755805 8.636007 13.553126 9.826296 44 H 3.375761 5.096630 4.964624 9.807710 6.071091 45 H 2.547340 3.861785 3.477155 8.050382 4.409945 46 H 2.756365 4.803927 4.176226 8.527338 5.058541 47 H 2.704665 4.534327 4.423143 9.433756 5.598528 48 H 3.435030 5.727936 5.400703 10.197752 6.508035 21 22 23 24 25 21 C 0.000000 22 C 1.385815 0.000000 23 C 2.411586 1.402450 0.000000 24 C 2.790897 2.428400 1.401522 0.000000 25 C 2.416889 2.791525 2.411914 1.386688 0.000000 26 C 7.974823 9.008918 8.963538 7.864147 6.662025 27 C 8.641184 9.538032 9.292013 8.081775 7.010268 28 C 10.027561 10.923000 10.652680 9.422370 8.377259 29 C 10.787370 11.783884 11.640939 10.465007 9.336756 30 C 10.268548 11.367789 11.388389 10.305062 9.084597 31 C 8.911485 10.036825 10.119036 9.086186 7.831355 32 H 7.743094 8.164922 7.887962 7.143925 6.666791 33 H 8.992056 9.939858 9.986205 9.085879 8.044800 34 H 5.049261 5.936154 5.782283 4.673869 3.488900 35 H 6.797002 8.063715 8.385762 7.525593 6.151906 36 H 2.940211 4.261045 5.278011 5.286759 4.287422 37 H 1.085716 2.136305 3.391646 3.876331 3.404582 38 H 2.150781 1.085215 2.157332 3.409696 3.876681 39 H 3.876132 3.410046 2.156743 1.085262 2.151106 40 H 3.397899 3.876210 3.397328 2.146389 1.084723 41 H 8.192683 8.973308 8.595431 7.334170 6.366180 42 H 11.866297 12.850552 12.678581 11.483158 10.378165 43 H 10.999554 12.151653 12.255631 11.217922 9.964045 44 H 7.016996 8.171198 8.491839 7.730560 6.502425 45 H 5.329040 6.429769 6.742116 6.042678 4.858983 46 H 6.422875 7.401458 7.264421 6.096701 4.869557 47 H 6.813087 7.961166 8.093125 7.109290 5.798260 48 H 7.822644 8.915369 8.896130 7.771220 6.494576 26 27 28 29 30 26 C 0.000000 27 C 1.394539 0.000000 28 C 2.409448 1.387777 0.000000 29 C 2.825887 2.430845 1.388118 0.000000 30 C 2.444370 2.789286 2.386745 1.391852 0.000000 31 C 1.396447 2.383039 2.728184 2.397177 1.386279 32 H 5.547671 5.461011 6.260778 7.058015 7.125872 33 H 2.999845 3.427587 3.797588 3.820619 3.430313 34 H 3.193337 3.609966 4.997141 5.877401 5.633006 35 H 2.758514 4.045493 5.007161 5.058309 4.097946 36 H 7.272689 8.296070 9.592114 10.017277 9.193085 37 H 8.274764 9.082653 10.455321 11.100399 10.456763 38 H 9.984366 10.556609 11.942226 12.774064 12.313708 39 H 8.092948 8.124901 9.410735 10.546488 10.528945 40 H 5.852020 6.088214 7.433777 8.440534 8.277293 41 H 2.146086 1.082967 2.150306 3.407618 3.872153 42 H 3.910296 3.406920 2.148602 1.084646 2.166208 43 H 3.412309 3.873741 3.385280 2.166407 1.085001 44 H 2.724136 3.956307 4.883283 4.933625 4.008723 45 H 3.452526 4.467430 5.684874 6.103904 5.406264 46 H 3.329426 3.687644 4.792684 5.498801 5.264576 47 H 4.012364 4.752934 5.687423 6.012006 5.443813 48 H 2.666648 3.209392 3.973654 4.293457 3.897589 31 32 33 34 35 31 C 0.000000 32 H 6.421892 0.000000 33 H 2.990130 4.159750 0.000000 34 H 4.430096 4.888632 4.859523 0.000000 35 H 2.817612 7.098893 4.752032 3.498786 0.000000 36 H 7.822770 8.647597 8.507900 5.201223 5.216494 37 H 9.076736 8.206254 9.177245 5.577695 6.812389 38 H 10.968466 8.910921 10.781142 6.958189 8.937333 39 H 9.387880 7.198628 9.355890 4.970581 8.063310 40 H 7.081541 6.329077 7.459571 2.719028 5.603341 41 H 3.370748 5.081593 3.987448 3.169824 4.529395 42 H 3.392138 7.824067 4.583050 6.932190 6.068360 43 H 2.136983 7.935969 3.984650 6.553987 4.567913 44 H 2.780852 5.160680 2.713991 3.632424 2.584300 45 H 4.089315 4.593636 3.805603 2.543280 3.045731 46 H 4.262921 7.273901 6.121601 2.643119 3.063171 47 H 4.440306 8.506663 6.753312 3.896869 2.522717 48 H 3.087556 7.768673 5.614481 3.740582 2.483064 36 37 38 39 40 36 H 0.000000 37 H 2.326721 0.000000 38 H 4.729033 2.465499 0.000000 39 H 6.300836 4.961518 4.303041 0.000000 40 H 4.752905 4.299357 4.961384 2.480673 0.000000 41 H 8.195574 8.745698 10.012858 7.275267 5.402204 42 H 11.085550 12.184955 13.845017 11.522879 9.462586 43 H 9.703456 11.104008 13.066535 11.494086 9.197428 44 H 5.984468 7.018760 8.973444 8.255935 6.074884 45 H 4.762138 5.418598 7.242670 6.629356 4.569146 46 H 5.819927 6.868736 8.433537 6.316506 3.973871 47 H 5.433798 7.014755 8.902758 7.514985 5.115658 48 H 6.732728 8.114819 9.913113 8.026502 5.640218 41 42 43 44 45 41 H 0.000000 42 H 4.292698 0.000000 43 H 4.956659 2.526165 0.000000 44 H 4.443222 5.929303 4.489126 0.000000 45 H 4.542375 7.159098 6.056956 1.774762 0.000000 46 H 3.525982 6.464311 6.099989 4.761043 4.390955 47 H 4.920662 6.937155 6.025434 4.930331 4.837578 48 H 3.563810 5.199919 4.598973 4.427186 4.739274 46 47 48 46 H 0.000000 47 H 1.776930 0.000000 48 H 1.772942 1.774286 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335415 0.0739008 0.0661220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4918429182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4374693425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000773 0.000412 -0.000444 Rot= 1.000000 -0.000013 -0.000010 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2394 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2423 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173630 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 -0.000007913 -0.000008008 0.000001267 2 9 0.000007443 0.000002656 -0.000012507 3 9 0.000000708 0.000002459 0.000002421 4 8 0.000024052 0.000029980 -0.000006392 5 7 0.000014249 0.000004707 -0.000004941 6 7 -0.000007375 -0.000008332 0.000005431 7 7 -0.000000868 0.000017703 -0.000012606 8 7 0.000020501 -0.000019022 0.000000978 9 7 -0.000010705 0.000003471 0.000056723 10 6 -0.000013859 -0.000008202 0.000013805 11 6 0.000015480 0.000013524 -0.000011186 12 6 -0.000002760 -0.000001965 0.000000711 13 6 0.000039345 0.000028942 -0.000028853 14 6 -0.000085787 -0.000043281 -0.000017523 15 6 0.000015840 -0.000003771 -0.000001476 16 6 -0.000021848 0.000026170 0.000018585 17 6 -0.000001783 0.000014079 -0.000012804 18 6 -0.000000124 -0.000004230 -0.000009577 19 6 0.000031516 -0.000006237 -0.000111974 20 6 -0.000010021 -0.000000961 -0.000001212 21 6 -0.000016165 0.000012507 0.000007736 22 6 -0.000003152 -0.000002273 0.000013425 23 6 -0.000032399 0.000012040 0.000052699 24 6 0.000033099 -0.000014512 -0.000008335 25 6 0.000008243 -0.000003157 -0.000003778 26 6 -0.000014189 0.000019805 0.000007758 27 6 0.000000215 0.000011436 -0.000003588 28 6 0.000024150 -0.000004156 0.000000188 29 6 -0.000024002 0.000002917 0.000015527 30 6 -0.000001554 0.000008700 -0.000015972 31 6 -0.000000046 -0.000003193 0.000003995 32 1 -0.000005055 0.000001444 0.000001651 33 1 -0.000007007 -0.000003856 0.000010919 34 1 0.000024741 -0.000040755 0.000058941 35 1 0.000000573 -0.000032730 0.000017678 36 1 -0.000001495 -0.000003987 -0.000002530 37 1 0.000001305 -0.000005533 -0.000001435 38 1 -0.000007144 0.000001835 -0.000003880 39 1 -0.000001674 0.000003681 -0.000001762 40 1 0.000003948 -0.000000136 0.000001565 41 1 0.000002822 -0.000002832 -0.000001469 42 1 0.000001778 0.000003381 -0.000003075 43 1 0.000005338 -0.000000106 -0.000004300 44 1 0.000001917 -0.000012270 0.000005973 45 1 -0.000001519 0.000005342 -0.000011415 46 1 -0.000002598 -0.000005704 -0.000007065 47 1 0.000003521 0.000006380 -0.000003860 48 1 0.000000257 0.000006050 0.000005542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111974 RMS 0.000019265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110432 RMS 0.000014040 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= -1.59D-07 DEPred=-4.10D-07 R= 3.87D-01 Trust test= 3.87D-01 RLast= 4.82D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00189 0.00331 0.00352 0.00822 0.00999 Eigenvalues --- 0.01149 0.01195 0.01295 0.01625 0.01627 Eigenvalues --- 0.01701 0.01803 0.01839 0.01999 0.02061 Eigenvalues --- 0.02068 0.02127 0.02135 0.02169 0.02171 Eigenvalues --- 0.02176 0.02186 0.02198 0.02200 0.02205 Eigenvalues --- 0.02216 0.02225 0.02231 0.02243 0.02246 Eigenvalues --- 0.02291 0.02360 0.02435 0.02453 0.02517 Eigenvalues --- 0.02576 0.03184 0.04513 0.04618 0.05091 Eigenvalues --- 0.05478 0.05589 0.05610 0.05659 0.05935 Eigenvalues --- 0.06787 0.07806 0.08390 0.09424 0.12606 Eigenvalues --- 0.15600 0.15934 0.15954 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16012 0.16039 0.16088 0.17203 0.17827 Eigenvalues --- 0.19119 0.19554 0.20977 0.22040 0.22337 Eigenvalues --- 0.22442 0.22908 0.23336 0.23506 0.23713 Eigenvalues --- 0.23812 0.24391 0.24637 0.24852 0.24979 Eigenvalues --- 0.24998 0.25019 0.25262 0.25365 0.25788 Eigenvalues --- 0.26922 0.27804 0.29151 0.29790 0.30593 Eigenvalues --- 0.30871 0.32068 0.33308 0.34433 0.34483 Eigenvalues --- 0.34580 0.34600 0.34969 0.34998 0.35302 Eigenvalues --- 0.35360 0.35375 0.35394 0.35426 0.35443 Eigenvalues --- 0.35642 0.35883 0.35909 0.35977 0.36144 Eigenvalues --- 0.38823 0.39954 0.41204 0.41611 0.42313 Eigenvalues --- 0.42893 0.43224 0.45362 0.46120 0.46501 Eigenvalues --- 0.46565 0.46797 0.46856 0.47095 0.47737 Eigenvalues --- 0.47781 0.48044 0.48389 0.50000 0.52300 Eigenvalues --- 0.52690 0.53383 0.54547 0.56070 0.59242 Eigenvalues --- 0.63088 0.63973 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.31689361D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74453 0.39151 0.00577 -0.06477 -0.03720 RFO-DIIS coefs: -0.04581 0.00123 0.00138 0.00336 0.00000 Iteration 1 RMS(Cart)= 0.00061219 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28357 0.00000 -0.00004 0.00001 -0.00004 3.28354 R2 3.24294 -0.00001 0.00002 -0.00003 -0.00001 3.24293 R3 2.56498 -0.00001 0.00003 -0.00003 0.00000 2.56498 R4 2.53861 -0.00000 -0.00002 0.00000 -0.00002 2.53860 R5 2.65006 0.00006 -0.00006 0.00011 0.00005 2.65011 R6 1.84511 0.00007 -0.00004 0.00013 0.00009 1.84520 R7 2.54898 -0.00001 -0.00001 -0.00001 -0.00002 2.54896 R8 2.54472 0.00001 0.00000 0.00001 0.00002 2.54473 R9 2.72111 0.00001 -0.00006 0.00006 0.00000 2.72112 R10 2.49684 -0.00000 0.00001 -0.00001 0.00000 2.49684 R11 2.56633 0.00002 -0.00002 0.00004 0.00002 2.56635 R12 2.49366 -0.00000 -0.00001 0.00000 -0.00001 2.49365 R13 2.46248 0.00001 0.00000 0.00002 0.00002 2.46251 R14 2.60009 -0.00001 -0.00001 -0.00001 -0.00001 2.60007 R15 2.19739 0.00003 -0.00001 0.00002 0.00001 2.19740 R16 2.04341 -0.00000 0.00000 -0.00001 -0.00000 2.04340 R17 2.04241 -0.00001 0.00001 -0.00002 -0.00001 2.04240 R18 2.93768 -0.00001 -0.00003 -0.00001 -0.00004 2.93765 R19 2.06179 -0.00001 0.00002 -0.00005 -0.00002 2.06176 R20 2.06248 -0.00001 0.00003 -0.00004 -0.00001 2.06246 R21 2.95390 0.00010 -0.00011 0.00033 0.00021 2.95411 R22 2.87275 0.00002 -0.00001 0.00007 0.00006 2.87281 R23 2.89687 -0.00000 0.00000 -0.00001 -0.00001 2.89686 R24 2.83768 -0.00000 -0.00002 0.00001 -0.00001 2.83767 R25 2.06652 -0.00002 0.00002 -0.00006 -0.00004 2.06649 R26 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R27 2.06586 -0.00001 0.00001 -0.00002 -0.00001 2.06585 R28 2.06573 -0.00000 0.00000 -0.00001 -0.00001 2.06572 R29 2.59162 0.00001 0.00000 0.00000 0.00001 2.59162 R30 2.04260 0.00000 -0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 -0.00001 0.00000 -0.00000 2.77222 R32 2.70187 -0.00002 0.00003 -0.00006 -0.00003 2.70184 R33 2.65036 0.00001 -0.00003 0.00004 0.00002 2.65038 R34 2.64981 0.00002 -0.00003 0.00006 0.00003 2.64984 R35 2.61881 0.00001 -0.00000 -0.00000 -0.00000 2.61881 R36 2.05171 -0.00000 0.00001 -0.00001 -0.00001 2.05170 R37 2.65025 0.00002 -0.00002 0.00005 0.00003 2.65027 R38 2.05076 -0.00000 0.00000 -0.00001 -0.00000 2.05076 R39 2.64849 0.00001 -0.00002 0.00004 0.00001 2.64851 R40 2.62046 0.00000 0.00000 -0.00001 -0.00001 2.62046 R41 2.05085 -0.00000 0.00000 -0.00000 0.00000 2.05085 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63530 0.00001 -0.00001 0.00002 0.00001 2.63530 R44 2.63890 0.00001 -0.00001 0.00003 0.00002 2.63892 R45 2.62252 -0.00000 0.00000 0.00000 0.00001 2.62252 R46 2.04651 0.00000 -0.00000 0.00001 0.00000 2.04651 R47 2.62316 0.00001 -0.00001 0.00003 0.00002 2.62318 R48 2.63022 -0.00002 0.00002 -0.00004 -0.00002 2.63020 R49 2.04968 0.00000 -0.00001 0.00001 0.00001 2.04969 R50 2.61969 0.00001 -0.00001 0.00002 0.00001 2.61970 R51 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56341 -0.00001 0.00001 -0.00003 -0.00002 1.56339 A2 1.85636 0.00007 -0.00003 0.00027 0.00024 1.85660 A3 1.91560 0.00001 -0.00001 0.00002 0.00001 1.91561 A4 2.10592 -0.00002 0.00010 -0.00008 0.00002 2.10594 A5 2.25677 0.00001 -0.00007 0.00006 -0.00001 2.25677 A6 1.78427 -0.00001 0.00002 -0.00003 -0.00000 1.78427 A7 1.78390 -0.00001 0.00003 -0.00003 -0.00001 1.78390 A8 1.96294 -0.00001 0.00001 -0.00005 -0.00004 1.96290 A9 2.01307 0.00001 -0.00003 0.00003 0.00000 2.01307 A10 2.12060 -0.00001 0.00002 -0.00002 -0.00001 2.12059 A11 2.14949 -0.00000 0.00002 -0.00001 0.00001 2.14950 A12 1.92785 0.00000 -0.00001 0.00000 -0.00000 1.92785 A13 2.14383 -0.00001 0.00002 -0.00007 -0.00004 2.14379 A14 2.21149 0.00001 -0.00001 0.00006 0.00005 2.21154 A15 1.94213 -0.00001 -0.00002 0.00003 0.00000 1.94213 A16 1.90838 0.00001 -0.00008 0.00013 0.00004 1.90842 A17 1.86155 0.00000 0.00007 -0.00004 0.00002 1.86157 A18 1.93232 0.00000 -0.00004 0.00003 -0.00001 1.93232 A19 1.91846 0.00000 0.00004 -0.00007 -0.00003 1.91843 A20 1.89923 -0.00000 0.00005 -0.00007 -0.00003 1.89920 A21 1.91948 -0.00002 0.00007 -0.00020 -0.00013 1.91935 A22 1.92977 0.00001 -0.00005 0.00014 0.00009 1.92986 A23 1.87064 0.00001 -0.00002 0.00010 0.00008 1.87072 A24 1.91270 0.00001 0.00000 -0.00000 -0.00000 1.91270 A25 1.90070 -0.00001 0.00001 -0.00009 -0.00008 1.90062 A26 1.93000 -0.00000 -0.00002 0.00004 0.00003 1.93003 A27 1.93785 -0.00001 -0.00001 0.00001 0.00000 1.93785 A28 1.91483 -0.00001 -0.00000 -0.00011 -0.00011 1.91471 A29 1.88987 0.00002 -0.00006 0.00018 0.00013 1.88999 A30 1.91464 0.00002 -0.00008 0.00020 0.00012 1.91476 A31 1.91078 -0.00001 0.00004 -0.00007 -0.00003 1.91074 A32 1.89522 -0.00001 0.00010 -0.00020 -0.00010 1.89512 A33 1.91846 0.00002 -0.00006 0.00012 0.00007 1.91853 A34 1.93170 -0.00001 0.00003 -0.00006 -0.00002 1.93168 A35 1.92769 -0.00001 0.00003 -0.00010 -0.00007 1.92763 A36 1.89891 -0.00000 -0.00001 0.00003 0.00002 1.89893 A37 1.89274 0.00000 -0.00002 0.00003 0.00001 1.89276 A38 1.89354 0.00000 0.00002 -0.00003 -0.00001 1.89353 A39 1.98128 0.00001 -0.00000 0.00004 0.00004 1.98131 A40 2.15092 -0.00000 0.00008 -0.00001 0.00008 2.15100 A41 2.15099 -0.00001 -0.00008 -0.00004 -0.00011 2.15087 A42 1.92667 0.00001 -0.00001 0.00003 0.00002 1.92668 A43 2.11029 -0.00000 -0.00001 -0.00002 -0.00002 2.11027 A44 2.24587 -0.00000 0.00002 -0.00001 0.00000 2.24588 A45 1.99038 0.00000 -0.00001 0.00001 0.00000 1.99038 A46 2.08336 -0.00000 -0.00000 -0.00001 -0.00001 2.08335 A47 2.20938 0.00000 0.00001 -0.00000 0.00001 2.20939 A48 2.11661 -0.00000 0.00002 -0.00002 -0.00000 2.11661 A49 2.08927 -0.00000 0.00000 -0.00001 -0.00001 2.08926 A50 2.07730 0.00001 -0.00002 0.00003 0.00001 2.07731 A51 2.10744 -0.00001 0.00001 -0.00002 -0.00001 2.10743 A52 2.09645 0.00000 -0.00002 0.00004 0.00002 2.09647 A53 2.07909 0.00000 0.00001 -0.00002 -0.00001 2.07908 A54 2.08990 -0.00000 0.00003 -0.00004 -0.00001 2.08989 A55 2.10355 -0.00000 0.00002 -0.00003 -0.00002 2.10353 A56 2.08969 0.00001 -0.00004 0.00007 0.00003 2.08971 A57 2.09289 0.00002 0.00004 -0.00003 0.00001 2.09290 A58 2.09577 -0.00003 0.00002 -0.00005 -0.00004 2.09573 A59 2.09452 0.00001 -0.00005 0.00008 0.00003 2.09455 A60 2.09044 -0.00001 0.00004 -0.00006 -0.00003 2.09042 A61 2.09002 0.00001 -0.00005 0.00008 0.00003 2.09005 A62 2.10272 0.00000 0.00001 -0.00001 -0.00000 2.10271 A63 2.10669 0.00000 -0.00000 0.00000 0.00000 2.10670 A64 2.08081 0.00000 -0.00002 0.00003 0.00001 2.08082 A65 2.09566 -0.00000 0.00002 -0.00004 -0.00001 2.09564 A66 2.09875 -0.00001 0.00000 -0.00002 -0.00002 2.09873 A67 2.13706 0.00002 -0.00002 0.00006 0.00004 2.13710 A68 2.04661 -0.00001 0.00001 -0.00004 -0.00003 2.04659 A69 2.09424 0.00001 -0.00001 0.00003 0.00002 2.09425 A70 2.08596 -0.00000 -0.00001 0.00000 -0.00001 2.08595 A71 2.10293 -0.00001 0.00002 -0.00003 -0.00001 2.10292 A72 2.07273 0.00000 0.00000 0.00000 0.00001 2.07274 A73 2.07670 0.00000 -0.00001 0.00002 0.00001 2.07671 A74 2.13376 -0.00001 0.00001 -0.00002 -0.00002 2.13374 A75 2.06487 0.00001 -0.00001 0.00003 0.00002 2.06489 A76 2.09729 -0.00000 -0.00001 -0.00000 -0.00001 2.09728 A77 2.12102 -0.00000 0.00002 -0.00003 -0.00001 2.12101 A78 2.08186 -0.00000 0.00001 -0.00002 -0.00002 2.08184 A79 2.12086 -0.00000 0.00002 -0.00003 -0.00001 2.12085 A80 2.08047 0.00001 -0.00003 0.00005 0.00003 2.08050 A81 2.08439 0.00001 -0.00000 0.00001 0.00001 2.08440 A82 2.05371 -0.00001 0.00001 -0.00004 -0.00003 2.05368 A83 2.14504 0.00001 -0.00001 0.00003 0.00002 2.14506 A84 3.14148 -0.00011 -0.00092 -0.00045 -0.00136 3.14011 A85 3.14392 -0.00000 -0.00012 0.00040 0.00028 3.14420 D1 -0.00025 0.00001 0.00004 0.00018 0.00022 -0.00003 D2 3.14156 0.00000 0.00010 0.00027 0.00037 -3.14126 D3 0.00811 -0.00001 -0.00006 -0.00017 -0.00023 0.00789 D4 -3.10717 -0.00000 -0.00002 -0.00005 -0.00006 -3.10723 D5 1.23283 0.00001 0.00027 -0.00003 0.00024 1.23308 D6 -0.88184 -0.00000 0.00025 0.00002 0.00027 -0.88156 D7 -2.98666 -0.00001 0.00031 -0.00018 0.00013 -2.98653 D8 0.01044 0.00000 -0.00012 0.00018 0.00006 0.01050 D9 3.05549 0.00000 0.00010 0.00018 0.00028 3.05577 D10 -0.01277 -0.00000 0.00009 -0.00010 -0.00001 -0.01278 D11 3.13351 0.00000 -0.00010 0.00009 -0.00001 3.13349 D12 -3.04701 -0.00000 -0.00017 -0.00009 -0.00025 -3.04726 D13 0.09927 0.00000 -0.00036 0.00010 -0.00025 0.09902 D14 -1.57879 0.00000 0.00002 0.00018 0.00020 -1.57858 D15 2.56439 0.00000 0.00014 0.00004 0.00018 2.56457 D16 0.51349 0.00000 0.00010 0.00008 0.00018 0.51367 D17 1.44530 0.00000 0.00029 0.00018 0.00047 1.44577 D18 -0.69470 0.00000 0.00042 0.00003 0.00045 -0.69426 D19 -2.74561 0.00000 0.00037 0.00007 0.00044 -2.74516 D20 -0.00516 -0.00000 0.00012 -0.00022 -0.00010 -0.00526 D21 3.12878 0.00000 0.00002 0.00001 0.00003 3.12881 D22 -0.00213 -0.00000 -0.00007 0.00016 0.00009 -0.00204 D23 -3.13593 -0.00000 0.00004 -0.00007 -0.00004 -3.13597 D24 0.00880 0.00000 -0.00001 -0.00003 -0.00004 0.00875 D25 -3.13771 -0.00000 0.00019 -0.00023 -0.00004 -3.13775 D26 -0.00777 -0.00000 -0.00001 -0.00014 -0.00015 -0.00792 D27 3.13360 -0.00000 -0.00007 -0.00023 -0.00030 3.13331 D28 0.01441 0.00000 -0.00004 0.00000 -0.00003 0.01438 D29 -3.13946 0.00000 -0.00004 0.00009 0.00005 -3.13941 D30 0.90991 -0.00001 0.00048 -0.00021 0.00026 0.91017 D31 3.03477 -0.00000 0.00046 -0.00017 0.00029 3.03507 D32 -1.13514 -0.00000 0.00045 -0.00017 0.00028 -1.13486 D33 3.03606 -0.00000 0.00033 -0.00001 0.00031 3.03638 D34 -1.12226 0.00001 0.00031 0.00003 0.00034 -1.12191 D35 0.99101 0.00000 0.00030 0.00003 0.00033 0.99135 D36 -1.14829 -0.00000 0.00038 -0.00013 0.00025 -1.14804 D37 0.97657 0.00000 0.00037 -0.00009 0.00028 0.97686 D38 3.08984 0.00000 0.00036 -0.00009 0.00027 3.09011 D39 -1.02865 -0.00002 0.00015 -0.00017 -0.00002 -1.02867 D40 1.09064 0.00000 0.00005 0.00001 0.00006 1.09069 D41 -3.12683 -0.00001 0.00014 -0.00020 -0.00006 -3.12689 D42 3.13586 -0.00001 0.00010 -0.00001 0.00009 3.13594 D43 -1.02804 0.00001 -0.00001 0.00017 0.00016 -1.02788 D44 1.03768 -0.00000 0.00008 -0.00004 0.00004 1.03772 D45 1.04039 0.00000 0.00009 0.00007 0.00016 1.04055 D46 -3.12351 0.00002 -0.00002 0.00025 0.00024 -3.12328 D47 -1.05779 0.00001 0.00007 0.00005 0.00012 -1.05767 D48 -0.04208 0.00002 0.00008 0.00016 0.00024 -0.04184 D49 -3.14042 0.00002 0.00009 0.00016 0.00025 -3.14017 D50 2.03378 -0.00001 0.00015 -0.00006 0.00009 2.03387 D51 -1.06456 -0.00001 0.00017 -0.00006 0.00010 -1.06446 D52 -2.14676 -0.00000 0.00016 -0.00010 0.00006 -2.14670 D53 1.03809 -0.00000 0.00017 -0.00010 0.00007 1.03816 D54 1.00123 -0.00000 -0.00016 0.00022 0.00006 1.00129 D55 3.09926 0.00000 -0.00019 0.00031 0.00011 3.09937 D56 -1.08660 -0.00001 -0.00012 0.00017 0.00004 -1.08655 D57 -1.11816 -0.00000 -0.00010 0.00023 0.00012 -1.11804 D58 0.97987 0.00000 -0.00013 0.00031 0.00018 0.98004 D59 3.07720 -0.00001 -0.00006 0.00017 0.00011 3.07730 D60 3.08696 0.00001 -0.00021 0.00040 0.00020 3.08715 D61 -1.09820 0.00001 -0.00024 0.00049 0.00025 -1.09795 D62 0.99913 0.00000 -0.00017 0.00035 0.00018 0.99931 D63 2.33905 -0.00000 -0.00056 -0.00016 -0.00072 2.33833 D64 -0.80230 -0.00000 -0.00050 -0.00006 -0.00056 -0.80287 D65 -1.81097 -0.00000 -0.00063 -0.00009 -0.00072 -1.81169 D66 1.33086 -0.00000 -0.00056 0.00001 -0.00056 1.33031 D67 0.27665 -0.00001 -0.00056 -0.00019 -0.00075 0.27590 D68 -2.86471 -0.00001 -0.00050 -0.00009 -0.00059 -2.86529 D69 -0.01428 0.00000 0.00007 0.00013 0.00020 -0.01409 D70 3.14064 0.00000 0.00007 0.00003 0.00011 3.14074 D71 3.09840 -0.00000 0.00002 -0.00000 0.00001 3.09841 D72 -0.02987 -0.00000 0.00002 -0.00010 -0.00008 -0.02995 D73 2.85404 -0.00000 0.00022 -0.00017 0.00005 2.85409 D74 -0.28648 -0.00000 0.00019 -0.00010 0.00009 -0.28639 D75 -0.30151 0.00000 0.00021 -0.00007 0.00014 -0.30137 D76 2.84115 0.00000 0.00018 0.00000 0.00019 2.84133 D77 3.13016 0.00000 -0.00002 0.00005 0.00002 3.13018 D78 -0.03334 0.00000 -0.00005 0.00010 0.00005 -0.03329 D79 -0.01249 -0.00000 0.00001 -0.00003 -0.00002 -0.01252 D80 3.10719 0.00000 -0.00002 0.00002 0.00000 3.10720 D81 -3.13354 -0.00000 0.00003 -0.00006 -0.00003 -3.13357 D82 0.00085 -0.00000 0.00004 -0.00007 -0.00003 0.00083 D83 0.00910 0.00000 0.00000 0.00001 0.00001 0.00911 D84 -3.13970 0.00000 0.00001 0.00001 0.00002 -3.13968 D85 0.00689 0.00000 -0.00002 0.00004 0.00002 0.00692 D86 3.13789 0.00000 -0.00001 0.00002 0.00001 3.13791 D87 -3.11301 -0.00000 0.00001 -0.00001 -0.00000 -3.11301 D88 0.01799 -0.00000 0.00002 -0.00003 -0.00002 0.01798 D89 3.14043 -0.00000 0.00003 -0.00007 -0.00003 3.14039 D90 0.00222 -0.00000 0.00002 -0.00003 -0.00001 0.00220 D91 0.00934 -0.00000 0.00002 -0.00005 -0.00002 0.00932 D92 -3.12887 0.00000 0.00001 -0.00001 -0.00000 -3.12887 D93 3.13942 0.00000 -0.00003 0.00005 0.00002 3.13945 D94 0.00059 0.00000 -0.00003 0.00004 0.00001 0.00061 D95 -0.00556 0.00000 -0.00001 0.00002 0.00000 -0.00556 D96 3.13880 -0.00000 -0.00001 0.00001 -0.00001 3.13879 D97 -0.00017 0.00000 0.00000 -0.00001 -0.00000 -0.00018 D98 -3.13450 -0.00000 -0.00000 -0.00000 -0.00001 -3.13451 D99 3.13863 0.00000 0.00000 0.00000 0.00001 3.13864 D100 0.00430 -0.00000 -0.00000 0.00001 0.00001 0.00431 D101 -3.10048 0.00000 -0.00005 0.00004 -0.00001 -3.10049 D102 0.02981 0.00000 -0.00007 0.00010 0.00004 0.02984 D103 0.00005 -0.00000 -0.00007 0.00005 -0.00002 0.00003 D104 3.13034 0.00000 -0.00008 0.00011 0.00003 3.13036 D105 -0.03200 0.00000 0.00002 0.00000 0.00003 -0.03197 D106 3.09829 -0.00000 0.00006 -0.00006 0.00000 3.09829 D107 -3.13156 0.00000 0.00004 0.00000 0.00004 -3.13152 D108 -0.00127 0.00000 0.00008 -0.00006 0.00002 -0.00126 D109 3.14060 0.00000 0.00002 0.00002 0.00004 3.14064 D110 0.00136 -0.00000 0.00002 -0.00003 -0.00000 0.00135 D111 0.01043 -0.00000 0.00003 -0.00004 -0.00001 0.01042 D112 -3.12882 -0.00000 0.00004 -0.00009 -0.00005 -3.12887 D113 -3.14077 -0.00000 0.00002 -0.00003 -0.00001 -3.14078 D114 -0.00064 -0.00000 0.00001 -0.00004 -0.00003 -0.00067 D115 -0.00153 0.00000 0.00001 0.00002 0.00003 -0.00151 D116 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D117 0.00031 -0.00000 -0.00000 -0.00003 -0.00003 0.00028 D118 3.14148 -0.00000 -0.00000 -0.00003 -0.00003 3.14145 D119 -3.13980 -0.00000 0.00001 -0.00002 -0.00001 -3.13981 D120 0.00137 -0.00000 0.00001 -0.00002 -0.00001 0.00135 D121 3.13157 -0.00000 -0.00000 -0.00001 -0.00001 3.13156 D122 0.00110 0.00000 -0.00004 0.00005 0.00001 0.00111 D123 -0.00960 -0.00000 -0.00001 -0.00001 -0.00002 -0.00962 D124 -3.14007 0.00000 -0.00004 0.00005 0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003074 0.000006 NO RMS Displacement 0.000612 0.000004 NO Predicted change in Energy=-1.545285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996673 7.971926 6.691628 2 9 0 -2.042068 10.786114 2.824639 3 9 0 2.437369 9.518392 0.032306 4 8 0 1.047463 8.397167 4.476868 5 7 0 1.088857 11.135269 5.110514 6 7 0 2.079131 10.843411 5.978600 7 7 0 2.755967 12.416797 4.497935 8 7 0 -0.525858 7.362704 6.471631 9 7 0 3.815647 4.289939 11.927273 10 6 0 3.051988 11.639296 5.571329 11 6 0 1.512137 12.064758 4.232872 12 6 0 -0.148753 10.399582 5.133967 13 6 0 -0.089679 9.166037 4.189796 14 6 0 -1.387807 8.312100 4.361271 15 6 0 -1.367671 7.088908 3.437509 16 6 0 -1.515459 7.866060 5.789432 17 6 0 -2.201283 7.293684 8.052614 18 6 0 -0.885823 7.039565 7.759695 19 6 0 3.020249 4.760909 11.221822 20 6 0 0.115637 6.462926 8.663376 21 6 0 -0.086917 6.433340 10.050877 22 6 0 0.860460 5.873792 10.893410 23 6 0 2.039697 5.337771 10.355835 24 6 0 2.257781 5.371598 8.971791 25 6 0 1.301384 5.930288 8.137485 26 6 0 0.045937 9.650164 2.755113 27 6 0 1.187245 9.343009 2.014963 28 6 0 1.327410 9.828639 0.722505 29 6 0 0.362096 10.624807 0.121522 30 6 0 -0.781842 10.938358 0.849747 31 6 0 -0.919163 10.450371 2.140016 32 1 0 4.009528 11.663588 6.073113 33 1 0 0.887742 12.447535 3.438063 34 1 0 0.883665 7.975981 5.342434 35 1 0 -2.247516 8.941257 4.114524 36 1 0 -2.738951 7.098794 8.969820 37 1 0 -0.983854 6.869435 10.479943 38 1 0 0.701556 5.855898 11.966777 39 1 0 3.172967 4.957953 8.560539 40 1 0 1.462212 5.953091 7.064994 41 1 0 1.963927 8.733635 2.460214 42 1 0 0.507871 10.988312 -0.889952 43 1 0 -1.569035 11.556582 0.430998 44 1 0 -0.968482 11.062215 4.852318 45 1 0 -0.298764 10.072338 6.164296 46 1 0 -0.481350 6.483842 3.640414 47 1 0 -2.257612 6.473278 3.592721 48 1 0 -1.340722 7.401598 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876938 0.000000 3 F 8.733094 5.428590 0.000000 4 O 4.630446 4.240534 4.789897 0.000000 5 N 5.403537 3.892277 5.497360 2.810769 0.000000 6 N 5.875170 5.189897 6.102657 3.050188 1.348850 7 N 7.593552 5.336683 5.333300 4.367705 2.190165 8 N 2.554306 5.226775 7.408954 2.743088 4.323446 9 N 9.347551 12.624225 13.066239 8.946547 10.038034 10 C 7.161772 5.849926 5.962949 3.965774 2.078528 11 C 6.567048 4.031182 4.998479 3.704953 1.346615 12 C 4.053452 3.011153 5.787180 2.423298 1.439953 13 C 4.016924 2.880994 4.877996 1.402378 2.472759 14 C 2.852146 2.984969 5.901444 2.439496 3.829557 15 C 3.744685 3.807854 5.654743 2.936781 5.020608 16 C 1.737573 4.194523 7.176318 2.928049 4.234515 17 C 1.716083 6.289208 9.528471 4.955602 5.851389 18 C 2.542785 6.303040 8.769305 4.044457 5.262349 19 C 8.187591 11.508381 12.172866 7.912564 9.039404 20 C 3.981375 7.578686 9.445722 4.704937 5.949855 21 C 4.703029 8.659548 10.782454 6.017725 6.920821 22 C 6.077385 9.882339 11.564312 6.897420 7.821585 23 C 6.762412 10.152052 11.144998 6.701245 7.875816 24 C 6.290480 9.251657 9.856091 5.551871 7.035321 25 C 4.973136 7.936249 8.936379 4.421548 6.024911 26 C 5.250725 2.378021 3.626291 2.353188 2.973404 27 C 6.423102 3.628579 2.350425 2.641047 3.578311 28 C 7.601021 4.085231 1.343367 4.027745 4.584628 29 C 7.841263 3.621169 2.353480 4.939752 5.067425 30 C 6.916124 2.347668 3.612178 4.791661 4.657512 31 C 5.583539 1.357331 4.071527 3.680236 3.650354 32 H 7.943412 6.924187 6.600371 4.689491 3.120263 33 H 6.760580 3.423507 4.751884 4.184508 2.135317 34 H 4.108207 4.774521 5.743734 0.976438 3.174428 35 H 2.853472 2.260422 6.240652 3.359199 4.115467 36 H 2.453353 7.200363 10.607916 6.017418 6.770486 37 H 4.429250 8.663941 11.308176 6.518982 7.164094 38 H 6.780979 10.743053 12.603908 7.916845 8.661992 39 H 7.116272 9.698691 9.698941 5.746506 7.376003 40 H 4.908845 7.322479 7.944872 3.583842 5.551068 41 H 6.564497 4.515913 2.595135 2.240538 3.682076 42 H 8.880358 4.510128 2.595031 5.983974 6.030317 43 H 7.354141 2.558690 4.512699 5.761686 5.398126 44 H 4.128741 2.310909 6.100469 3.362659 2.074764 45 H 3.459556 3.834305 6.737550 2.732387 2.041021 46 H 4.225063 4.648749 5.544894 2.587999 5.124696 47 H 3.520708 4.385996 6.632656 3.925123 5.936052 48 H 4.644139 3.483590 4.931063 3.323844 5.219404 6 7 8 9 10 6 N 0.000000 7 N 2.264071 0.000000 8 N 4.375427 6.341112 0.000000 9 N 9.019434 11.061818 7.619355 0.000000 10 C 1.321270 1.358054 5.648076 9.746500 0.000000 11 C 2.204708 1.319584 5.592385 11.178452 2.084137 12 C 2.423604 3.593201 3.339787 9.959579 3.460191 13 C 3.273704 4.331291 2.940924 9.944669 4.230333 14 C 4.587259 5.834215 2.469398 10.024874 5.678579 15 C 5.695075 6.820212 3.160619 10.333301 6.692728 16 C 4.671347 6.373558 1.303102 8.881578 5.928445 17 C 5.934984 7.965950 2.304630 7.761373 7.255204 18 C 5.141254 7.267485 1.375900 6.858059 6.438387 19 C 8.085414 10.192798 6.473680 1.162812 8.901758 20 C 5.500180 7.731159 2.454559 5.391194 6.706543 21 C 6.381530 8.644010 3.723894 4.831670 7.551229 22 C 7.094901 9.343765 4.867326 3.508646 8.146679 23 C 7.033763 9.216325 5.076364 2.592560 7.976557 24 C 6.239539 8.360526 4.238390 3.511667 7.174813 25 C 5.422587 7.578716 2.857569 4.834745 6.499427 26 C 3.993568 4.246875 4.401355 11.272588 4.574283 27 C 4.330945 4.251377 5.168967 11.432231 4.625791 28 C 5.405681 4.795123 6.524408 12.744228 5.455616 29 C 6.107484 5.300456 7.194002 13.835943 6.161583 30 C 5.873611 5.292555 6.667564 13.713131 6.122328 31 C 4.886611 4.788861 5.333972 12.496389 5.381217 32 H 2.099537 2.149401 6.263078 9.416979 1.081323 33 H 3.232174 2.148147 6.087389 12.132011 3.144525 34 H 3.171120 4.892805 1.907341 8.095896 4.263086 35 H 5.080634 6.104197 3.318417 10.928667 6.122618 36 H 6.795842 8.858500 3.347891 7.720035 8.105608 37 H 6.740656 8.974626 4.064436 5.637709 7.945696 38 H 7.913992 10.151335 5.828691 3.485879 8.937225 39 H 6.519318 8.503705 4.881360 3.492016 7.320544 40 H 5.047382 7.074114 2.508289 5.652122 6.090267 41 H 4.104080 4.283143 4.916294 10.620759 4.393835 42 H 7.047471 6.010309 8.270824 14.835459 6.974558 43 H 6.677845 5.998798 7.427387 14.627483 6.912576 44 H 3.256429 3.978944 4.062569 10.899844 4.124825 45 H 2.506674 4.195786 2.736447 9.142014 3.746266 46 H 5.570369 6.812893 2.964822 9.589026 6.541530 47 H 6.602865 7.828206 3.475367 10.541167 7.667757 48 H 6.034621 6.810050 4.161967 11.279296 6.882754 11 12 13 14 15 11 C 0.000000 12 C 2.518599 0.000000 13 C 3.312137 1.554535 0.000000 14 C 4.744323 2.547527 1.563249 0.000000 15 C 5.803876 3.914625 2.552189 1.532952 0.000000 16 C 5.405394 2.952330 2.506317 1.501629 2.481401 17 C 7.151438 4.730537 4.783925 3.914707 4.694256 18 C 6.590998 4.327521 4.230828 3.663416 4.349242 19 C 10.220863 8.882522 8.861501 8.894328 9.234119 20 C 7.277369 5.293759 5.230858 4.918119 5.468248 21 C 8.253425 6.317508 6.466831 6.131367 6.768067 22 C 9.116770 7.394083 7.528617 7.325905 7.876010 23 C 9.111605 7.594679 7.563723 7.518591 7.908216 24 C 8.234788 6.767638 6.540322 6.572196 6.835301 25 C 7.274761 5.576612 5.290499 5.211964 5.527751 26 C 3.188069 2.501694 1.520226 2.534912 3.003994 27 C 3.525989 3.553789 2.528192 3.633019 3.692181 28 C 4.166177 4.686793 3.803853 4.786744 4.705405 29 C 4.505470 5.043441 4.345454 5.136754 5.146886 30 C 4.239888 4.364128 3.843974 4.426649 4.675251 31 C 3.591311 3.091901 2.557177 3.118622 3.630988 32 H 3.128000 4.446460 5.156369 6.579825 7.535806 33 H 1.080791 2.853861 3.505522 4.809601 5.813929 34 H 4.283014 2.642572 1.921511 2.497046 3.079634 35 H 4.889300 2.751505 2.170819 1.093537 2.159554 36 H 8.072869 5.684901 5.843010 4.953426 5.699735 37 H 8.499838 6.460557 6.755729 6.299413 7.056299 38 H 9.950893 8.249569 8.489081 8.260877 8.862868 39 H 8.484913 7.237855 6.888848 7.048746 7.169645 40 H 6.736162 5.108361 4.582374 4.582319 4.738878 41 H 3.800371 3.793119 2.719508 3.876317 3.841845 42 H 5.330161 6.088132 5.429695 6.191207 6.119634 43 H 4.919971 5.047154 4.693801 5.099662 5.388856 44 H 2.746320 1.091038 2.192423 2.824906 4.236532 45 H 3.313532 1.091407 2.182601 2.745060 4.180764 46 H 5.955806 4.204085 2.765754 2.164215 1.092172 47 H 6.773881 4.715781 3.508189 2.174511 1.093201 48 H 5.768759 4.235075 2.813572 2.171536 1.093133 16 17 18 19 20 16 C 0.000000 17 C 2.433097 0.000000 18 C 2.227436 1.371428 0.000000 19 C 7.728226 6.612354 5.695261 0.000000 20 C 3.590099 2.536002 1.466994 4.228390 0.000000 21 C 4.717344 3.033775 2.501055 3.717878 1.402520 22 C 5.971994 4.411404 3.772095 2.451745 2.423818 23 C 6.315332 5.207335 4.265526 1.429750 2.798643 24 C 5.530560 4.941918 3.759460 2.452945 2.423819 25 C 4.146706 3.759618 2.481349 3.719554 1.402234 26 C 3.850724 6.218240 5.720947 10.219418 6.713487 27 C 4.871612 7.220463 6.527282 10.446138 7.324248 28 C 6.132485 8.521043 7.886659 11.780631 8.709412 29 C 6.577317 8.976052 8.529534 12.832293 9.505012 30 C 5.863249 8.196326 7.934657 12.656884 9.049185 31 C 4.511371 6.824025 6.573849 11.417887 7.715228 32 H 6.710229 7.847845 6.941946 8.668037 6.994193 33 H 5.682801 7.576169 7.146200 11.145345 7.982204 34 H 2.442884 4.162632 3.138648 7.033412 3.729324 35 H 2.120677 4.269097 4.331040 9.784597 5.693739 36 H 3.492921 1.080896 2.214045 6.611022 2.940562 37 H 4.824599 2.748463 2.727325 4.585750 2.161954 38 H 6.864073 5.080785 4.649772 2.670262 3.409435 39 H 6.173934 5.881853 4.631224 2.672934 3.409221 40 H 3.762052 4.024150 2.678862 4.596520 2.151283 41 H 4.893108 7.120209 6.251036 9.678024 6.859411 42 H 7.645684 10.047849 9.609962 13.848742 10.578234 43 H 6.506584 8.755631 8.635972 13.553029 9.826265 44 H 3.375318 5.095441 4.964009 9.807498 6.070662 45 H 2.547260 3.860861 3.476730 8.050199 4.409647 46 H 2.756481 4.804323 4.176230 8.526866 5.058356 47 H 2.704842 4.535072 4.423365 9.433515 5.598567 48 H 3.435067 5.728254 5.400679 10.197320 6.507866 21 22 23 24 25 21 C 0.000000 22 C 1.385813 0.000000 23 C 2.411588 1.402464 0.000000 24 C 2.790938 2.428441 1.401529 0.000000 25 C 2.416921 2.791546 2.411900 1.386685 0.000000 26 C 7.974570 9.008679 8.963414 7.864188 6.662098 27 C 8.640924 9.537770 9.291865 8.081807 7.010347 28 C 10.027308 10.922736 10.652526 9.422395 8.377336 29 C 10.787126 11.783636 11.640802 10.465041 9.336832 30 C 10.268344 11.367591 11.388300 10.305131 9.084697 31 C 8.911278 10.036634 10.118953 9.086256 7.831450 32 H 7.743317 8.165392 7.889101 7.145634 6.668314 33 H 8.991652 9.939669 9.986557 9.086695 8.045506 34 H 5.048882 5.935745 5.781934 4.673675 3.488791 35 H 6.796920 8.063631 8.385659 7.525504 6.151816 36 H 2.940204 4.261054 5.278041 5.286828 4.287481 37 H 1.085713 2.136294 3.391645 3.876369 3.404617 38 H 2.150768 1.085214 2.157362 3.409740 3.876700 39 H 3.876173 3.410093 2.156768 1.085263 2.151101 40 H 3.397931 3.876230 3.397314 2.146378 1.084722 41 H 8.192404 8.973023 8.595259 7.334185 6.366249 42 H 11.866055 12.850301 12.678439 11.483189 10.378241 43 H 10.999379 12.151486 12.255568 11.218007 9.964157 44 H 7.016313 8.170651 8.491590 7.730585 6.502406 45 H 5.328480 6.429316 6.741923 6.042757 4.859067 46 H 6.422784 7.401254 7.264023 6.096187 4.869107 47 H 6.813317 7.961269 8.092957 7.108928 5.797945 48 H 7.822562 8.915188 8.895774 7.770768 6.494188 26 27 28 29 30 26 C 0.000000 27 C 1.394543 0.000000 28 C 2.409466 1.387780 0.000000 29 C 2.825896 2.430843 1.388126 0.000000 30 C 2.444398 2.789296 2.386758 1.391841 0.000000 31 C 1.396458 2.383032 2.728183 2.397159 1.386284 32 H 5.547346 5.460673 6.260176 7.057214 7.125077 33 H 3.000057 3.428265 3.798182 3.820745 3.429942 34 H 3.193572 3.610123 4.997299 5.877604 5.633278 35 H 2.758709 4.045633 5.007329 5.058506 4.098217 36 H 7.272391 8.295875 9.591953 10.017067 9.192829 37 H 8.274413 9.082297 10.454972 11.100058 10.456463 38 H 9.984039 10.556251 11.941860 12.773715 12.313416 39 H 8.093091 8.125046 9.410869 10.546623 10.529106 40 H 5.852286 6.088511 7.434058 8.440793 8.277558 41 H 2.146084 1.082968 2.150307 3.407620 3.872164 42 H 3.910310 3.406920 2.148604 1.084650 2.166196 43 H 3.412342 3.873749 3.385286 2.166391 1.085000 44 H 2.724189 3.956439 4.883461 4.933781 4.008834 45 H 3.452474 4.467338 5.684798 6.103858 5.406273 46 H 3.329772 3.687972 4.793066 5.499236 5.265058 47 H 4.012547 4.753075 5.687617 6.012262 5.444148 48 H 2.666812 3.209462 3.973831 4.293771 3.898029 31 32 33 34 35 31 C 0.000000 32 H 6.421304 0.000000 33 H 2.989732 4.159761 0.000000 34 H 4.430380 4.889107 4.860190 0.000000 35 H 2.817912 7.099138 4.751992 3.499116 0.000000 36 H 7.822462 8.646978 8.506601 5.201032 5.216328 37 H 9.076434 8.205969 9.176390 5.577281 6.812330 38 H 10.968187 8.911073 10.780691 6.957718 8.937245 39 H 9.388040 7.200880 9.357129 4.970473 8.063213 40 H 7.081799 6.331068 7.460727 2.719194 5.603258 41 H 3.370744 5.081550 3.988411 3.169889 4.529471 42 H 3.392125 7.823162 4.583159 6.932387 6.068556 43 H 2.137003 7.935066 3.983967 6.554284 4.568219 44 H 2.780893 5.160676 2.713816 3.632561 2.584324 45 H 4.089331 4.593666 3.805483 2.543287 3.046071 46 H 4.263358 7.274323 6.122172 2.643220 3.063170 47 H 4.440616 8.506980 6.753438 3.897080 2.522559 48 H 3.087948 7.768662 5.614725 3.740631 2.483029 36 37 38 39 40 36 H 0.000000 37 H 2.326681 0.000000 38 H 4.729020 2.465469 0.000000 39 H 6.300912 4.961555 4.303096 0.000000 40 H 4.752975 4.299395 4.961403 2.480653 0.000000 41 H 8.195410 8.745325 10.012477 7.275405 5.402513 42 H 11.085364 12.184617 13.844662 11.523009 9.462842 43 H 9.703198 11.103742 13.066276 11.494257 9.197689 44 H 5.983067 7.017820 8.972753 8.256181 6.075143 45 H 4.761034 5.417818 7.242085 6.629618 4.569518 46 H 5.820438 6.868795 8.433380 6.315853 3.973270 47 H 5.434717 7.015213 8.902957 7.514427 5.115112 48 H 6.733165 8.114880 9.912976 8.025922 5.639721 41 42 43 44 45 41 H 0.000000 42 H 4.292700 0.000000 43 H 4.956670 2.526140 0.000000 44 H 4.443363 5.929481 4.489224 0.000000 45 H 4.542260 7.159056 6.057002 1.774730 0.000000 46 H 3.526162 6.464752 6.100500 4.761041 4.390970 47 H 4.920689 6.937420 6.025829 4.930191 4.837698 48 H 3.563692 5.200242 4.599486 4.427158 4.739286 46 47 48 46 H 0.000000 47 H 1.776934 0.000000 48 H 1.772945 1.774273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335537 0.0738964 0.0661237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4901880146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4358138977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000097 0.000175 -0.000113 Rot= 1.000000 -0.000004 0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3495 3325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1273 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173643 A.U. after 7 cycles NFock= 7 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 0.000000798 0.000008088 0.000007141 2 9 0.000006541 -0.000004456 -0.000007674 3 9 0.000005319 0.000002370 0.000000014 4 8 0.000003408 0.000002444 -0.000015469 5 7 0.000004229 0.000010172 -0.000012295 6 7 -0.000006535 0.000007135 0.000017716 7 7 -0.000001197 0.000019722 -0.000003432 8 7 0.000008947 -0.000008228 0.000007950 9 7 0.000016664 0.000006086 0.000008646 10 6 -0.000008337 -0.000020266 -0.000000141 11 6 0.000010292 0.000004506 -0.000002309 12 6 -0.000008775 -0.000007807 0.000003853 13 6 0.000024422 0.000024952 -0.000007660 14 6 -0.000043322 -0.000039584 -0.000009790 15 6 0.000018260 0.000007087 0.000000792 16 6 0.000004116 0.000003020 -0.000000590 17 6 -0.000007859 -0.000005809 -0.000010556 18 6 -0.000000100 0.000002430 -0.000002781 19 6 -0.000028097 -0.000009733 -0.000008526 20 6 -0.000001917 -0.000000346 0.000000032 21 6 -0.000007922 0.000004718 -0.000003597 22 6 0.000007863 -0.000005423 0.000013807 23 6 0.000002913 0.000010254 -0.000000387 24 6 0.000014134 -0.000004705 0.000000264 25 6 -0.000003006 -0.000000052 -0.000003389 26 6 -0.000009209 0.000001468 0.000009325 27 6 0.000000595 0.000007097 -0.000004342 28 6 0.000010303 -0.000002344 0.000005271 29 6 -0.000010400 0.000001881 0.000007144 30 6 0.000001614 0.000003438 -0.000008720 31 6 -0.000005729 -0.000005345 0.000013063 32 1 -0.000004132 0.000003133 0.000001747 33 1 -0.000005192 -0.000000094 0.000006981 34 1 0.000000523 -0.000005641 0.000013157 35 1 0.000003224 -0.000009724 0.000001647 36 1 -0.000001190 -0.000006313 -0.000002591 37 1 -0.000000467 -0.000004372 -0.000001929 38 1 -0.000002898 0.000000085 -0.000003123 39 1 -0.000001618 0.000003528 0.000000403 40 1 0.000000477 0.000001253 0.000000194 41 1 0.000003230 -0.000001604 -0.000000524 42 1 0.000001886 0.000002627 -0.000001265 43 1 0.000003728 -0.000000667 -0.000001975 44 1 0.000002301 -0.000000996 0.000003928 45 1 -0.000000091 0.000004824 -0.000004828 46 1 -0.000001113 -0.000003985 -0.000004315 47 1 0.000001445 0.000001455 -0.000002637 48 1 0.000001875 0.000003722 0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043322 RMS 0.000009012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037500 RMS 0.000005163 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= -1.33D-07 DEPred=-1.55D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 2.77D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00331 0.00338 0.00828 0.01006 Eigenvalues --- 0.01146 0.01195 0.01312 0.01625 0.01642 Eigenvalues --- 0.01742 0.01804 0.01897 0.02050 0.02066 Eigenvalues --- 0.02105 0.02129 0.02136 0.02170 0.02171 Eigenvalues --- 0.02177 0.02187 0.02199 0.02205 0.02207 Eigenvalues --- 0.02217 0.02229 0.02232 0.02243 0.02246 Eigenvalues --- 0.02342 0.02354 0.02437 0.02512 0.02578 Eigenvalues --- 0.02993 0.03183 0.04529 0.04719 0.05087 Eigenvalues --- 0.05481 0.05556 0.05659 0.05685 0.05951 Eigenvalues --- 0.07083 0.08215 0.08554 0.09494 0.12597 Eigenvalues --- 0.15268 0.15823 0.15957 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16017 0.16037 0.16095 0.16576 0.17995 Eigenvalues --- 0.19218 0.19991 0.21105 0.22037 0.22377 Eigenvalues --- 0.22454 0.22910 0.23349 0.23512 0.23797 Eigenvalues --- 0.23978 0.24419 0.24678 0.24894 0.24977 Eigenvalues --- 0.24999 0.25017 0.25275 0.25512 0.25890 Eigenvalues --- 0.26978 0.28146 0.29177 0.29995 0.30658 Eigenvalues --- 0.31245 0.31759 0.33260 0.34437 0.34484 Eigenvalues --- 0.34521 0.34585 0.34764 0.34978 0.35286 Eigenvalues --- 0.35360 0.35366 0.35391 0.35427 0.35434 Eigenvalues --- 0.35638 0.35884 0.35904 0.35958 0.36153 Eigenvalues --- 0.39805 0.40795 0.41256 0.41659 0.42314 Eigenvalues --- 0.42932 0.43569 0.45365 0.46154 0.46225 Eigenvalues --- 0.46553 0.46789 0.46866 0.47337 0.47557 Eigenvalues --- 0.47794 0.47855 0.48423 0.50520 0.52057 Eigenvalues --- 0.52331 0.53439 0.54212 0.56069 0.59289 Eigenvalues --- 0.63229 0.64176 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.43756403D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05636 0.05230 0.03950 -0.15158 0.01018 RFO-DIIS coefs: -0.00220 0.02091 -0.00661 -0.00804 -0.01082 Iteration 1 RMS(Cart)= 0.00042506 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28354 0.00000 -0.00003 0.00002 -0.00001 3.28353 R2 3.24293 -0.00001 0.00002 -0.00004 -0.00002 3.24291 R3 2.56498 -0.00001 0.00002 -0.00003 -0.00001 2.56498 R4 2.53860 0.00000 -0.00004 0.00002 -0.00001 2.53858 R5 2.65011 0.00000 -0.00006 0.00006 0.00001 2.65012 R6 1.84520 0.00001 -0.00001 0.00005 0.00005 1.84525 R7 2.54896 -0.00000 -0.00003 0.00002 -0.00001 2.54895 R8 2.54473 0.00001 0.00003 -0.00001 0.00001 2.54475 R9 2.72112 0.00001 -0.00003 0.00003 0.00000 2.72112 R10 2.49684 -0.00001 0.00000 -0.00001 -0.00000 2.49684 R11 2.56635 0.00001 -0.00000 0.00003 0.00002 2.56637 R12 2.49365 -0.00000 -0.00004 0.00003 -0.00000 2.49365 R13 2.46251 0.00001 0.00001 0.00001 0.00002 2.46253 R14 2.60007 -0.00000 0.00000 -0.00001 -0.00001 2.60007 R15 2.19740 0.00001 -0.00000 0.00001 0.00001 2.19741 R16 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R17 2.04240 -0.00000 0.00000 -0.00001 -0.00001 2.04239 R18 2.93765 0.00001 0.00000 -0.00001 -0.00000 2.93764 R19 2.06176 -0.00000 0.00000 -0.00002 -0.00001 2.06175 R20 2.06246 -0.00001 0.00001 -0.00002 -0.00001 2.06245 R21 2.95411 0.00004 -0.00003 0.00020 0.00017 2.95428 R22 2.87281 -0.00001 -0.00002 0.00002 0.00000 2.87281 R23 2.89686 -0.00001 -0.00000 -0.00003 -0.00004 2.89682 R24 2.83767 0.00001 -0.00000 -0.00000 -0.00000 2.83767 R25 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R26 2.06391 -0.00000 -0.00000 -0.00000 -0.00001 2.06390 R27 2.06585 -0.00000 -0.00000 -0.00000 -0.00001 2.06584 R28 2.06572 -0.00000 0.00001 -0.00001 -0.00001 2.06572 R29 2.59162 0.00000 -0.00000 0.00001 0.00001 2.59163 R30 2.04260 0.00000 -0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00001 -0.00000 2.77221 R32 2.70184 -0.00001 -0.00000 -0.00002 -0.00002 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00001 2.65038 R34 2.64984 0.00000 0.00001 0.00000 0.00001 2.64985 R35 2.61881 0.00001 -0.00001 0.00002 0.00001 2.61882 R36 2.05170 -0.00000 0.00000 -0.00001 -0.00001 2.05169 R37 2.65027 -0.00000 0.00001 0.00000 0.00001 2.65028 R38 2.05076 -0.00000 0.00000 -0.00001 -0.00001 2.05075 R39 2.64851 0.00000 -0.00000 0.00001 0.00001 2.64852 R40 2.62046 0.00001 -0.00001 0.00002 0.00001 2.62046 R41 2.05085 -0.00000 0.00000 -0.00001 -0.00001 2.05084 R42 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R43 2.63530 0.00001 -0.00001 0.00003 0.00001 2.63532 R44 2.63892 -0.00000 -0.00001 0.00001 -0.00000 2.63892 R45 2.62252 -0.00000 0.00001 -0.00001 -0.00000 2.62252 R46 2.04651 0.00000 0.00000 0.00000 0.00001 2.04652 R47 2.62318 0.00001 0.00001 0.00001 0.00001 2.62319 R48 2.63020 -0.00001 0.00000 -0.00002 -0.00002 2.63018 R49 2.04969 0.00000 0.00000 0.00001 0.00001 2.04970 R50 2.61970 0.00001 -0.00001 0.00002 0.00001 2.61971 R51 2.05035 -0.00000 0.00000 -0.00001 -0.00000 2.05035 A1 1.56339 0.00000 0.00001 -0.00002 -0.00001 1.56339 A2 1.85660 0.00000 -0.00009 0.00019 0.00010 1.85670 A3 1.91561 0.00000 0.00001 -0.00002 -0.00000 1.91561 A4 2.10594 -0.00002 0.00003 -0.00005 -0.00002 2.10592 A5 2.25677 0.00002 -0.00002 0.00006 0.00004 2.25681 A6 1.78427 -0.00000 -0.00002 0.00004 0.00001 1.78428 A7 1.78390 -0.00001 -0.00001 0.00001 0.00000 1.78390 A8 1.96290 -0.00001 0.00001 -0.00005 -0.00003 1.96287 A9 2.01307 0.00001 0.00002 -0.00003 -0.00001 2.01306 A10 2.12059 -0.00000 -0.00002 0.00002 0.00001 2.12059 A11 2.14950 -0.00000 -0.00000 0.00001 0.00000 2.14950 A12 1.92785 0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.14379 -0.00001 -0.00000 -0.00005 -0.00005 2.14374 A14 2.21154 0.00000 0.00001 0.00004 0.00005 2.21159 A15 1.94213 -0.00000 0.00006 -0.00008 -0.00002 1.94211 A16 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90843 A17 1.86157 -0.00000 0.00002 -0.00002 -0.00000 1.86157 A18 1.93232 0.00000 -0.00004 0.00005 0.00002 1.93233 A19 1.91843 0.00000 -0.00003 0.00005 0.00002 1.91845 A20 1.89920 -0.00000 -0.00001 -0.00001 -0.00002 1.89919 A21 1.91935 -0.00000 0.00005 -0.00006 -0.00001 1.91934 A22 1.92986 -0.00000 -0.00003 0.00000 -0.00003 1.92983 A23 1.87072 0.00000 -0.00001 0.00003 0.00002 1.87074 A24 1.91270 0.00001 -0.00002 0.00008 0.00006 1.91277 A25 1.90062 -0.00000 0.00004 -0.00009 -0.00005 1.90057 A26 1.93003 -0.00000 -0.00002 0.00003 0.00001 1.93004 A27 1.93785 -0.00001 -0.00004 -0.00001 -0.00005 1.93780 A28 1.91471 0.00000 -0.00011 0.00004 -0.00006 1.91465 A29 1.88999 0.00000 0.00004 0.00001 0.00004 1.89004 A30 1.91476 0.00001 0.00005 0.00008 0.00013 1.91489 A31 1.91074 -0.00000 0.00002 -0.00003 -0.00002 1.91073 A32 1.89512 -0.00001 0.00004 -0.00009 -0.00005 1.89507 A33 1.91853 0.00001 -0.00003 0.00012 0.00008 1.91861 A34 1.93168 -0.00000 0.00002 -0.00004 -0.00003 1.93165 A35 1.92763 -0.00001 -0.00000 -0.00008 -0.00008 1.92755 A36 1.89893 -0.00000 0.00001 0.00000 0.00002 1.89894 A37 1.89276 0.00000 -0.00001 0.00002 0.00001 1.89277 A38 1.89353 0.00000 0.00001 -0.00002 -0.00001 1.89352 A39 1.98131 0.00000 -0.00001 0.00003 0.00002 1.98134 A40 2.15100 -0.00002 0.00007 -0.00007 0.00001 2.15100 A41 2.15087 0.00001 -0.00006 0.00003 -0.00003 2.15084 A42 1.92668 0.00000 -0.00001 0.00001 0.00000 1.92669 A43 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11026 A44 2.24588 -0.00000 0.00001 -0.00001 0.00000 2.24588 A45 1.99038 0.00000 -0.00001 0.00002 0.00001 1.99039 A46 2.08335 -0.00000 0.00000 -0.00002 -0.00001 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 0.00000 2.20939 A48 2.11661 0.00000 0.00001 -0.00000 0.00001 2.11662 A49 2.08926 -0.00000 -0.00000 -0.00001 -0.00001 2.08925 A50 2.07731 0.00000 -0.00001 0.00001 0.00001 2.07732 A51 2.10743 -0.00000 0.00000 -0.00001 -0.00000 2.10743 A52 2.09647 0.00000 0.00000 0.00000 0.00001 2.09648 A53 2.07908 0.00000 -0.00001 0.00000 -0.00000 2.07907 A54 2.08989 -0.00000 0.00001 -0.00002 -0.00001 2.08988 A55 2.10353 -0.00000 0.00000 -0.00001 -0.00001 2.10352 A56 2.08971 0.00000 -0.00001 0.00003 0.00002 2.08973 A57 2.09290 -0.00000 0.00001 -0.00002 -0.00001 2.09288 A58 2.09573 -0.00000 0.00001 -0.00001 -0.00001 2.09572 A59 2.09455 0.00001 -0.00001 0.00003 0.00002 2.09457 A60 2.09042 -0.00000 0.00001 -0.00003 -0.00002 2.09040 A61 2.09005 0.00000 -0.00001 0.00003 0.00002 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 -0.00000 0.00000 0.00000 2.10670 A64 2.08082 -0.00000 -0.00000 -0.00001 -0.00001 2.08081 A65 2.09564 0.00000 0.00000 0.00000 0.00001 2.09565 A66 2.09873 -0.00000 -0.00000 -0.00001 -0.00001 2.09872 A67 2.13710 0.00000 -0.00001 0.00003 0.00002 2.13712 A68 2.04659 -0.00000 0.00001 -0.00002 -0.00001 2.04658 A69 2.09425 0.00000 -0.00000 0.00002 0.00002 2.09427 A70 2.08595 0.00000 -0.00002 0.00001 -0.00001 2.08595 A71 2.10292 -0.00000 0.00002 -0.00004 -0.00001 2.10291 A72 2.07274 0.00000 0.00001 0.00001 0.00002 2.07275 A73 2.07671 0.00000 0.00000 0.00001 0.00001 2.07672 A74 2.13374 -0.00000 -0.00001 -0.00001 -0.00003 2.13371 A75 2.06489 0.00000 0.00001 0.00001 0.00002 2.06492 A76 2.09728 -0.00000 -0.00002 0.00000 -0.00002 2.09726 A77 2.12101 -0.00000 0.00001 -0.00001 -0.00001 2.12101 A78 2.08184 -0.00000 -0.00001 -0.00000 -0.00001 2.08183 A79 2.12085 -0.00000 0.00002 -0.00003 -0.00001 2.12084 A80 2.08050 0.00000 -0.00001 0.00003 0.00002 2.08052 A81 2.08440 0.00000 -0.00001 0.00002 0.00001 2.08441 A82 2.05368 -0.00000 0.00001 -0.00002 -0.00001 2.05366 A83 2.14506 -0.00000 -0.00000 0.00001 0.00000 2.14506 A84 3.14011 0.00001 -0.00010 0.00021 0.00011 3.14022 A85 3.14420 -0.00002 -0.00007 -0.00088 -0.00095 3.14325 D1 -0.00003 -0.00001 -0.00010 -0.00002 -0.00011 -0.00014 D2 -3.14126 -0.00001 0.00016 -0.00012 0.00004 -3.14122 D3 0.00789 0.00001 0.00009 0.00003 0.00012 0.00800 D4 -3.10723 0.00000 0.00008 -0.00000 0.00007 -3.10716 D5 1.23308 0.00000 0.00012 0.00002 0.00014 1.23322 D6 -0.88156 -0.00001 0.00013 -0.00004 0.00009 -0.88147 D7 -2.98653 0.00000 0.00019 -0.00010 0.00009 -2.98644 D8 0.01050 -0.00001 -0.00003 -0.00021 -0.00023 0.01027 D9 3.05577 -0.00000 0.00019 -0.00024 -0.00005 3.05573 D10 -0.01278 0.00000 0.00003 0.00009 0.00011 -0.01267 D11 3.13349 0.00000 -0.00005 0.00016 0.00011 3.13361 D12 -3.04726 0.00000 -0.00022 0.00013 -0.00009 -3.04735 D13 0.09902 0.00000 -0.00030 0.00021 -0.00009 0.09893 D14 -1.57858 0.00000 0.00006 -0.00000 0.00006 -1.57852 D15 2.56457 -0.00000 0.00007 -0.00002 0.00005 2.56463 D16 0.51367 0.00000 0.00007 0.00000 0.00007 0.51374 D17 1.44577 0.00000 0.00033 -0.00005 0.00028 1.44605 D18 -0.69426 -0.00000 0.00034 -0.00006 0.00028 -0.69398 D19 -2.74516 0.00000 0.00033 -0.00004 0.00029 -2.74487 D20 -0.00526 0.00001 0.00002 0.00027 0.00028 -0.00497 D21 3.12881 0.00000 0.00002 0.00003 0.00005 3.12886 D22 -0.00204 -0.00001 -0.00000 -0.00022 -0.00022 -0.00226 D23 -3.13597 0.00000 -0.00000 0.00003 0.00002 -3.13595 D24 0.00875 0.00000 -0.00002 0.00007 0.00006 0.00881 D25 -3.13775 0.00000 0.00007 -0.00001 0.00006 -3.13769 D26 -0.00792 0.00000 0.00008 0.00000 0.00008 -0.00785 D27 3.13331 0.00000 -0.00018 0.00010 -0.00008 3.13323 D28 0.01438 0.00000 -0.00001 0.00002 0.00002 0.01439 D29 -3.13941 0.00000 -0.00007 0.00010 0.00003 -3.13939 D30 0.91017 -0.00000 0.00015 -0.00008 0.00007 0.91024 D31 3.03507 -0.00000 0.00013 -0.00006 0.00007 3.03513 D32 -1.13486 -0.00000 0.00011 -0.00003 0.00008 -1.13478 D33 3.03638 -0.00000 0.00017 -0.00009 0.00007 3.03645 D34 -1.12191 0.00000 0.00014 -0.00008 0.00007 -1.12185 D35 0.99135 -0.00000 0.00013 -0.00005 0.00008 0.99143 D36 -1.14804 -0.00000 0.00011 -0.00004 0.00008 -1.14797 D37 0.97686 0.00000 0.00009 -0.00002 0.00007 0.97692 D38 3.09011 0.00000 0.00007 0.00001 0.00008 3.09020 D39 -1.02867 -0.00000 0.00010 -0.00006 0.00004 -1.02862 D40 1.09069 0.00001 0.00007 0.00006 0.00013 1.09082 D41 -3.12689 0.00000 0.00008 -0.00002 0.00007 -3.12682 D42 3.13594 -0.00001 0.00007 -0.00004 0.00004 3.13598 D43 -1.02788 0.00000 0.00004 0.00008 0.00012 -1.02776 D44 1.03772 -0.00000 0.00005 0.00001 0.00006 1.03778 D45 1.04055 -0.00001 0.00005 0.00000 0.00006 1.04061 D46 -3.12328 0.00000 0.00002 0.00012 0.00014 -3.12313 D47 -1.05767 -0.00000 0.00003 0.00005 0.00008 -1.05759 D48 -0.04184 -0.00000 -0.00009 0.00001 -0.00008 -0.04192 D49 -3.14017 -0.00000 -0.00011 0.00004 -0.00006 -3.14023 D50 2.03387 -0.00000 -0.00002 -0.00009 -0.00011 2.03376 D51 -1.06446 -0.00000 -0.00004 -0.00005 -0.00009 -1.06455 D52 -2.14670 0.00000 -0.00003 -0.00003 -0.00006 -2.14676 D53 1.03816 0.00000 -0.00005 0.00000 -0.00004 1.03812 D54 1.00129 0.00000 -0.00008 0.00026 0.00019 1.00148 D55 3.09937 0.00001 -0.00007 0.00032 0.00024 3.09962 D56 -1.08655 0.00000 -0.00005 0.00021 0.00017 -1.08638 D57 -1.11804 -0.00000 0.00005 0.00016 0.00021 -1.11782 D58 0.98004 0.00000 0.00005 0.00022 0.00027 0.98031 D59 3.07730 -0.00000 0.00008 0.00011 0.00019 3.07750 D60 3.08715 -0.00000 -0.00005 0.00025 0.00020 3.08735 D61 -1.09795 0.00000 -0.00004 0.00030 0.00026 -1.09770 D62 0.99931 -0.00000 -0.00001 0.00019 0.00018 0.99949 D63 2.33833 -0.00000 -0.00063 -0.00012 -0.00075 2.33757 D64 -0.80287 -0.00000 -0.00035 -0.00023 -0.00058 -0.80345 D65 -1.81169 -0.00001 -0.00072 -0.00006 -0.00077 -1.81246 D66 1.33031 -0.00001 -0.00044 -0.00016 -0.00061 1.32970 D67 0.27590 -0.00000 -0.00064 -0.00010 -0.00074 0.27515 D68 -2.86529 -0.00000 -0.00036 -0.00021 -0.00057 -2.86587 D69 -0.01409 -0.00001 -0.00007 -0.00004 -0.00010 -0.01419 D70 3.14074 -0.00000 0.00001 -0.00012 -0.00011 3.14063 D71 3.09841 -0.00000 -0.00005 -0.00000 -0.00006 3.09836 D72 -0.02995 -0.00000 0.00002 -0.00008 -0.00006 -0.03001 D73 2.85409 -0.00000 0.00017 -0.00015 0.00002 2.85411 D74 -0.28639 0.00000 0.00013 -0.00006 0.00007 -0.28632 D75 -0.30137 -0.00000 0.00009 -0.00007 0.00003 -0.30134 D76 2.84133 -0.00000 0.00005 0.00003 0.00008 2.84142 D77 3.13018 0.00000 -0.00003 0.00008 0.00005 3.13023 D78 -0.03329 0.00000 -0.00004 0.00010 0.00007 -0.03323 D79 -0.01252 0.00000 0.00001 -0.00001 -0.00000 -0.01252 D80 3.10720 0.00000 0.00000 0.00001 0.00001 3.10721 D81 -3.13357 -0.00000 0.00004 -0.00010 -0.00006 -3.13362 D82 0.00083 -0.00000 0.00001 -0.00004 -0.00003 0.00080 D83 0.00911 -0.00000 -0.00000 -0.00000 -0.00000 0.00911 D84 -3.13968 0.00000 -0.00003 0.00006 0.00003 -3.13965 D85 0.00692 -0.00000 -0.00002 0.00002 0.00000 0.00692 D86 3.13791 0.00000 0.00000 0.00000 0.00001 3.13791 D87 -3.11301 -0.00000 -0.00001 -0.00000 -0.00001 -3.11302 D88 0.01798 -0.00000 0.00001 -0.00002 -0.00001 0.01797 D89 3.14039 0.00000 0.00004 -0.00003 0.00001 3.14040 D90 0.00220 0.00000 0.00001 -0.00001 0.00000 0.00221 D91 0.00932 0.00000 0.00002 -0.00001 0.00001 0.00932 D92 -3.12887 -0.00000 -0.00000 0.00001 0.00000 -3.12887 D93 3.13945 -0.00000 -0.00003 0.00002 -0.00001 3.13943 D94 0.00061 -0.00000 -0.00002 -0.00000 -0.00002 0.00059 D95 -0.00556 -0.00000 -0.00001 -0.00001 -0.00001 -0.00557 D96 3.13879 -0.00000 0.00000 -0.00002 -0.00002 3.13877 D97 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D98 -3.13451 -0.00000 0.00003 -0.00005 -0.00002 -3.13453 D99 3.13864 0.00000 -0.00001 0.00003 0.00002 3.13866 D100 0.00431 -0.00000 0.00002 -0.00003 -0.00001 0.00430 D101 -3.10049 0.00000 -0.00000 0.00002 0.00001 -3.10047 D102 0.02984 0.00000 -0.00005 0.00010 0.00005 0.02990 D103 0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00003 D104 3.13036 0.00000 -0.00003 0.00007 0.00004 3.13040 D105 -0.03197 -0.00000 0.00003 -0.00006 -0.00003 -0.03200 D106 3.09829 -0.00000 -0.00001 -0.00000 -0.00001 3.09828 D107 -3.13152 -0.00000 0.00001 -0.00002 -0.00001 -3.13153 D108 -0.00126 -0.00000 -0.00003 0.00003 0.00001 -0.00125 D109 3.14064 -0.00000 -0.00000 0.00001 0.00001 3.14065 D110 0.00135 -0.00000 0.00001 -0.00002 -0.00002 0.00134 D111 0.01042 -0.00000 0.00004 -0.00007 -0.00003 0.01039 D112 -3.12887 -0.00000 0.00005 -0.00011 -0.00006 -3.12892 D113 -3.14078 -0.00000 -0.00001 0.00001 0.00000 -3.14078 D114 -0.00067 -0.00000 0.00001 -0.00003 -0.00002 -0.00069 D115 -0.00151 0.00000 -0.00002 0.00005 0.00003 -0.00148 D116 3.13861 0.00000 -0.00001 0.00001 0.00000 3.13861 D117 0.00028 -0.00000 0.00001 -0.00003 -0.00002 0.00026 D118 3.14145 -0.00000 0.00001 -0.00004 -0.00002 3.14142 D119 -3.13981 0.00000 -0.00001 0.00001 0.00000 -3.13981 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00136 D121 3.13156 0.00000 -0.00002 0.00004 0.00002 3.13158 D122 0.00111 0.00000 0.00001 -0.00001 0.00000 0.00111 D123 -0.00962 0.00000 -0.00003 0.00005 0.00003 -0.00959 D124 -3.14007 0.00000 0.00001 -0.00000 0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002213 0.000006 NO RMS Displacement 0.000425 0.000004 NO Predicted change in Energy=-3.215317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996379 7.972834 6.691938 2 9 0 -2.042243 10.785741 2.824462 3 9 0 2.437646 9.518786 0.032498 4 8 0 1.047583 8.397303 4.476969 5 7 0 1.088689 11.135470 5.110340 6 7 0 2.079052 10.843727 5.978356 7 7 0 2.755547 12.417343 4.497780 8 7 0 -0.525867 7.362405 6.471629 9 7 0 3.815784 4.289862 11.927132 10 6 0 3.051828 11.639657 5.570982 11 6 0 1.511740 12.065167 4.232797 12 6 0 -0.148834 10.399639 5.133913 13 6 0 -0.089631 9.166043 4.189820 14 6 0 -1.387719 8.311881 4.361275 15 6 0 -1.367276 7.088670 3.437578 16 6 0 -1.515381 7.866063 5.789504 17 6 0 -2.201105 7.294368 8.052866 18 6 0 -0.885789 7.039655 7.759798 19 6 0 3.019972 4.760223 11.221733 20 6 0 0.115571 6.462782 8.663435 21 6 0 -0.086791 6.433507 10.050974 22 6 0 0.860523 5.873781 10.893467 23 6 0 2.039500 5.337272 10.355797 24 6 0 2.257406 5.370788 8.971712 25 6 0 1.301063 5.929654 8.137455 26 6 0 0.045978 9.650171 2.755136 27 6 0 1.187401 9.343214 2.015067 28 6 0 1.327592 9.828845 0.722612 29 6 0 0.362154 10.624818 0.121552 30 6 0 -0.781886 10.938189 0.849677 31 6 0 -0.919215 10.450197 2.139951 32 1 0 4.009418 11.664006 6.072666 33 1 0 0.887165 12.447945 3.438134 34 1 0 0.883838 7.975997 5.342514 35 1 0 -2.247521 8.940845 4.114423 36 1 0 -2.738729 7.099824 8.970172 37 1 0 -0.983520 6.869966 10.480098 38 1 0 0.701764 5.856126 11.966857 39 1 0 3.172394 4.956782 8.560391 40 1 0 1.461738 5.952244 7.064937 41 1 0 1.964145 8.733954 2.460373 42 1 0 0.507942 10.988334 -0.889920 43 1 0 -1.569143 11.556271 0.430844 44 1 0 -0.968655 11.062150 4.852270 45 1 0 -0.298755 10.072465 6.164271 46 1 0 -0.480990 6.483616 3.640656 47 1 0 -2.257247 6.473034 3.592579 48 1 0 -1.340116 7.401400 2.390489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876493 0.000000 3 F 8.733083 5.428595 0.000000 4 O 4.630323 4.240571 4.789919 0.000000 5 N 5.402916 3.892336 5.497075 2.810766 0.000000 6 N 5.874626 5.189940 6.102236 3.050095 1.348846 7 N 7.592934 5.336751 5.333052 4.367871 2.190170 8 N 2.554328 5.226897 7.409101 2.743251 4.323878 9 N 9.347573 12.624243 13.066109 8.946448 10.038329 10 C 7.161211 5.849966 5.962392 3.965693 2.078536 11 C 6.566407 4.031269 4.998386 3.705170 1.346622 12 C 4.052818 3.011251 5.787073 2.423291 1.439954 13 C 4.016656 2.881027 4.878000 1.402381 2.472739 14 C 2.852145 2.984993 5.901555 2.439545 3.829667 15 C 3.745208 3.807864 5.654862 2.936733 5.020607 16 C 1.737569 4.194469 7.176421 2.928096 4.234556 17 C 1.716072 6.288969 9.528502 4.955550 5.851091 18 C 2.542782 6.303022 8.769405 4.044515 5.262498 19 C 8.187576 11.508564 12.173002 7.912680 9.040064 20 C 3.981369 7.578770 9.445860 4.705052 5.950249 21 C 4.703016 8.659573 10.782467 6.017710 6.920988 22 C 6.077382 9.882421 11.564343 6.897435 7.821892 23 C 6.762406 10.152214 11.145137 6.701366 7.876418 24 C 6.290491 9.251885 9.856364 5.552132 7.036167 25 C 4.973140 7.936446 8.936667 4.421844 6.025700 26 C 5.250506 2.378024 3.626305 2.353211 2.973272 27 C 6.423012 3.628582 2.350429 2.641072 3.578078 28 C 7.600944 4.085243 1.343360 4.027768 4.584375 29 C 7.841093 3.621153 2.353488 4.939767 5.067211 30 C 6.915874 2.347662 3.612185 4.791691 4.657383 31 C 5.583236 1.357327 4.071536 3.680262 3.650273 32 H 7.942886 6.924217 6.599702 4.689356 3.120269 33 H 6.759864 3.423586 4.752086 4.184807 2.135292 34 H 4.108167 4.774641 5.743761 0.976463 3.174608 35 H 2.853317 2.260482 6.240746 3.359254 4.115644 36 H 2.453341 7.200057 10.607933 6.017348 6.770072 37 H 4.429230 8.663887 11.308092 6.518872 7.163998 38 H 6.780966 10.743094 12.603860 7.916792 8.662160 39 H 7.116281 9.698973 9.699314 5.746855 7.377050 40 H 4.908842 7.322718 7.945301 3.584329 5.552067 41 H 6.564468 4.515920 2.595138 2.240553 3.681851 42 H 8.880207 4.510114 2.595031 5.983992 6.030094 43 H 7.353864 2.558701 4.512692 5.761724 5.398039 44 H 4.127943 2.311060 6.100415 3.362659 2.074763 45 H 3.458910 3.834428 6.737440 2.732358 2.041017 46 H 4.225550 4.648867 5.545223 2.588079 5.124804 47 H 3.521611 4.385849 6.632707 3.925158 5.936093 48 H 4.644589 3.483544 4.931017 3.323602 5.219192 6 7 8 9 10 6 N 0.000000 7 N 2.264071 0.000000 8 N 4.375902 6.341621 0.000000 9 N 9.019829 11.062338 7.619250 0.000000 10 C 1.321269 1.358065 5.648535 9.746987 0.000000 11 C 2.204707 1.319583 5.592868 11.178854 2.084147 12 C 2.423587 3.593219 3.340124 9.959688 3.460190 13 C 3.273632 4.331377 2.941099 9.944617 4.230264 14 C 4.587341 5.834390 2.469390 10.024733 5.678650 15 C 5.695014 6.820298 3.160437 10.332955 6.692636 16 C 4.671412 6.373658 1.303113 8.881499 5.928504 17 C 5.934752 7.965670 2.304640 7.761440 7.254970 18 C 5.141476 7.267710 1.375896 6.858048 6.438614 19 C 8.086245 10.193770 6.473624 1.162817 8.902730 20 C 5.500690 7.731685 2.454543 5.391185 6.707079 21 C 6.381782 8.644255 3.723889 4.831695 7.551507 22 C 7.095315 9.344203 4.867313 3.508679 8.147146 23 C 7.034530 9.217185 5.076321 2.592556 7.977426 24 C 6.240597 8.361707 4.238344 3.511617 7.175986 25 C 5.423568 7.579767 2.857521 4.834707 6.500469 26 C 3.993384 4.246860 4.401499 11.272527 4.574077 27 C 4.330616 4.251261 5.169123 11.432139 4.625394 28 C 5.405323 4.794921 6.524555 12.744124 5.455155 29 C 6.107194 5.300269 7.194122 13.835857 6.161212 30 C 5.873435 5.292446 6.667692 13.713090 6.122103 31 C 4.886494 4.788831 5.334099 12.496354 5.381076 32 H 2.099539 2.149413 6.263525 9.417550 1.081322 33 H 3.232157 2.148171 6.087812 12.132362 3.144541 34 H 3.171231 4.893100 1.907527 8.095745 4.263189 35 H 5.080791 6.104399 3.318431 10.928574 6.122764 36 H 6.795497 8.858068 3.347899 7.720178 8.105253 37 H 6.740608 8.974527 4.064451 5.637745 7.945653 38 H 7.914243 10.151587 5.828679 3.485955 8.937520 39 H 6.520616 8.505207 4.881299 3.491945 7.322016 40 H 5.048598 7.075432 2.508215 5.652078 6.091548 41 H 4.103724 4.283071 4.916449 10.620642 4.393410 42 H 7.047163 6.010084 8.270944 14.835369 6.974154 43 H 6.677719 5.998697 7.427518 14.627467 6.912405 44 H 3.256424 3.978931 4.062818 10.899927 4.124845 45 H 2.506666 4.195760 2.736873 9.142127 3.746263 46 H 5.570388 6.813146 2.964573 9.588561 6.541538 47 H 6.602907 7.828302 3.475283 10.541002 7.667747 48 H 6.034328 6.809906 4.161757 11.278854 6.882407 11 12 13 14 15 11 C 0.000000 12 C 2.518631 0.000000 13 C 3.312273 1.554534 0.000000 14 C 4.744526 2.547654 1.563337 0.000000 15 C 5.804018 3.914674 2.552201 1.532932 0.000000 16 C 5.405485 2.952330 2.506332 1.501628 2.481497 17 C 7.151130 4.730202 4.783787 3.914687 4.694515 18 C 6.591179 4.327570 4.230855 3.663393 4.349232 19 C 10.221653 8.882899 8.861641 8.894262 9.233779 20 C 7.277813 5.293986 5.230962 4.918092 5.468103 21 C 8.253610 6.317558 6.466830 6.131344 6.768005 22 C 9.117120 7.394231 7.528657 7.325876 7.875870 23 C 9.112312 7.595027 7.563859 7.518538 7.907924 24 C 8.235778 6.768163 6.540568 6.572145 6.834916 25 C 7.275662 5.577117 5.290753 5.211918 5.527404 26 C 3.188126 2.501647 1.520227 2.534994 3.004048 27 C 3.525981 3.553697 2.528191 3.633123 3.692274 28 C 4.166106 4.686706 3.803861 4.786853 4.705519 29 C 4.505384 5.043370 4.345451 5.136827 5.146970 30 C 4.239847 4.364112 3.843992 4.426720 4.675330 31 C 3.591333 3.091901 2.557191 3.118681 3.631041 32 H 3.128010 4.446452 5.156270 6.579870 7.535663 33 H 1.080788 2.853860 3.505715 4.809814 5.814149 34 H 4.283344 2.642719 1.921602 2.497122 3.079553 35 H 4.889523 2.751713 2.170919 1.093522 2.159515 36 H 8.072412 5.684471 5.842837 4.953406 5.700053 37 H 8.499717 6.460416 6.755634 6.299403 7.056358 38 H 9.951077 8.249616 8.489062 8.260844 8.862770 39 H 8.486164 7.238508 6.889164 7.048680 7.169153 40 H 6.737310 5.109023 4.582744 4.582257 4.738408 41 H 3.800412 3.793021 2.719500 3.876412 3.841908 42 H 5.330047 6.088061 5.429696 6.191283 6.119728 43 H 4.919925 5.047171 4.693831 5.099733 5.388939 44 H 2.746298 1.091031 2.192428 2.825008 4.236602 45 H 3.313509 1.091401 2.182611 2.745231 4.180865 46 H 5.956116 4.204210 2.765893 2.164256 1.092169 47 H 6.774001 4.715861 3.508213 2.174473 1.093198 48 H 5.768700 4.234970 2.813410 2.171461 1.093130 16 17 18 19 20 16 C 0.000000 17 C 2.433077 0.000000 18 C 2.227419 1.371431 0.000000 19 C 7.728181 6.612356 5.695242 0.000000 20 C 3.590082 2.536004 1.466992 4.228373 0.000000 21 C 4.717332 3.033783 2.501060 3.717867 1.402523 22 C 5.971981 4.411422 3.772102 2.451732 2.423823 23 C 6.315299 5.207345 4.265517 1.429740 2.798636 24 C 5.530531 4.941938 3.759459 2.452935 2.423828 25 C 4.146675 3.759625 2.481341 3.719541 1.402239 26 C 3.850749 6.218130 5.720981 10.219564 6.713590 27 C 4.871691 7.220441 6.527360 10.446283 7.324378 28 C 6.132568 8.521027 7.886736 11.780773 8.709538 29 C 6.577351 8.975965 8.529569 12.832439 9.505110 30 C 5.863263 8.196191 7.934679 12.657050 9.049283 31 C 4.511363 6.823860 6.573856 11.418045 7.715317 32 H 6.710286 7.847644 6.942195 8.669146 6.994774 33 H 5.682851 7.575785 7.146309 11.146046 7.982563 34 H 2.442977 4.162631 3.138722 7.033454 3.729420 35 H 2.120632 4.269002 4.331004 9.784576 5.693726 36 H 3.492900 1.080896 2.214049 6.611044 2.940568 37 H 4.824599 2.748469 2.727339 4.585737 2.161958 38 H 6.864057 5.080799 4.649776 2.670262 3.409436 39 H 6.173894 5.881868 4.631216 2.672940 3.409226 40 H 3.762004 4.024142 2.678839 4.596516 2.151282 41 H 4.893204 7.120231 6.251134 9.678157 6.859550 42 H 7.645725 10.047773 9.610003 13.848891 10.578335 43 H 6.506593 8.755479 8.635992 13.553211 9.826365 44 H 3.375246 5.094990 4.963975 9.807827 6.070808 45 H 2.547320 3.860511 3.476816 8.050576 4.409909 46 H 2.756569 4.804551 4.176167 8.526403 5.058125 47 H 2.705065 4.535627 4.423536 9.433279 5.598568 48 H 3.435103 5.728462 5.400625 10.196914 6.507679 21 22 23 24 25 21 C 0.000000 22 C 1.385819 0.000000 23 C 2.411589 1.402468 0.000000 24 C 2.790957 2.428462 1.401534 0.000000 25 C 2.416933 2.791559 2.411897 1.386689 0.000000 26 C 7.974573 9.008721 8.963553 7.864436 6.662345 27 C 8.640935 9.537809 9.292009 8.082078 7.010631 28 C 10.027319 10.922773 10.652666 9.422657 8.377606 29 C 10.787125 11.783670 11.640937 10.465283 9.337067 30 C 10.268358 11.367650 11.388450 10.305372 9.084922 31 C 8.911286 10.036688 10.119097 9.086489 7.831667 32 H 7.743641 8.165927 7.890079 7.146929 6.669432 33 H 8.991758 9.939936 9.987172 9.087584 8.046306 34 H 5.048860 5.935734 5.781992 4.673850 3.489024 35 H 6.796921 8.063638 8.385644 7.525485 6.151789 36 H 2.940219 4.261087 5.278069 5.286864 4.287498 37 H 1.085710 2.136295 3.391644 3.876385 3.404627 38 H 2.150767 1.085211 2.157373 3.409761 3.876711 39 H 3.876189 3.410114 2.156781 1.085260 2.151100 40 H 3.397937 3.876243 3.397317 2.146385 1.084722 41 H 8.192412 8.973051 8.595397 7.334468 6.366556 42 H 11.866058 12.850338 12.678577 11.483433 10.378477 43 H 10.999408 12.151562 12.255731 11.218249 9.964375 44 H 7.016305 8.170748 8.491880 7.731033 6.502813 45 H 5.328546 6.429476 6.742283 6.043297 4.859605 46 H 6.422623 7.401002 7.263614 6.095683 4.868654 47 H 6.813466 7.961317 8.092781 7.108595 5.797649 48 H 7.822447 8.914992 8.895424 7.770331 6.493804 26 27 28 29 30 26 C 0.000000 27 C 1.394550 0.000000 28 C 2.409483 1.387779 0.000000 29 C 2.825893 2.430831 1.388134 0.000000 30 C 2.444406 2.789296 2.386773 1.391832 0.000000 31 C 1.396457 2.383032 2.728199 2.397152 1.386291 32 H 5.547107 5.460216 6.259639 7.056785 7.124817 33 H 3.000270 3.428500 3.798383 3.820883 3.430044 34 H 3.193649 3.610172 4.997345 5.877657 5.633365 35 H 2.758793 4.045724 5.007430 5.058575 4.098296 36 H 7.272244 8.295829 9.591911 10.016942 9.192644 37 H 8.274324 9.082213 10.454890 11.099965 10.456390 38 H 9.984020 10.556219 11.941826 12.773685 12.313419 39 H 8.093415 8.125408 9.411220 10.546947 10.529419 40 H 5.852642 6.088935 7.434454 8.441127 8.277859 41 H 2.146090 1.082971 2.150302 3.407613 3.872167 42 H 3.910310 3.406910 2.148604 1.084653 2.166188 43 H 3.412355 3.873747 3.385292 2.166374 1.084998 44 H 2.724177 3.956392 4.883427 4.933762 4.008865 45 H 3.452446 4.467255 5.684717 6.103799 5.406275 46 H 3.330002 3.688275 4.793382 5.499504 5.265294 47 H 4.012525 4.753113 5.687640 6.012204 5.444061 48 H 2.666682 3.209350 3.973785 4.293742 3.898025 31 32 33 34 35 31 C 0.000000 32 H 6.421137 0.000000 33 H 2.989864 4.159782 0.000000 34 H 4.430472 4.889149 4.860554 0.000000 35 H 2.817992 7.099267 4.752196 3.499221 0.000000 36 H 7.822247 8.646663 8.506053 5.201016 5.216219 37 H 9.076356 8.205954 9.176195 5.577194 6.812345 38 H 10.968188 8.911427 10.780797 6.957652 8.937254 39 H 9.388340 7.202516 9.358275 4.970702 8.063180 40 H 7.082090 6.332416 7.461767 2.719611 5.603202 41 H 3.370746 5.081044 3.988687 3.169906 4.529549 42 H 3.392121 7.822689 4.583265 6.932439 6.068627 43 H 2.137020 7.934866 3.984008 6.554387 4.568304 44 H 2.780936 5.160698 2.713720 3.632686 2.584540 45 H 4.089353 4.593663 3.805409 2.543420 3.046331 46 H 4.263558 7.274261 6.122588 2.643157 3.063179 47 H 4.440527 8.506945 6.753572 3.897126 2.522402 48 H 3.087894 7.768253 5.614798 3.740400 2.482987 36 37 38 39 40 36 H 0.000000 37 H 2.326686 0.000000 38 H 4.729049 2.465464 0.000000 39 H 6.300946 4.961569 4.303120 0.000000 40 H 4.752976 4.299398 4.961414 2.480659 0.000000 41 H 8.195418 8.745236 10.012429 7.275790 5.402993 42 H 11.085251 12.184528 13.844633 11.523337 9.463175 43 H 9.702988 11.103689 13.066303 11.494562 9.197964 44 H 5.982499 7.017625 8.972755 8.256753 6.075676 45 H 4.760582 5.417680 7.242138 6.630270 4.570203 46 H 5.820724 6.868753 8.433165 6.315237 3.972687 47 H 5.435366 7.015544 8.903082 7.513932 5.114621 48 H 6.733446 8.114885 9.912819 8.025372 5.639229 41 42 43 44 45 41 H 0.000000 42 H 4.292694 0.000000 43 H 4.956671 2.526114 0.000000 44 H 4.443307 5.929463 4.489293 0.000000 45 H 4.542157 7.158994 6.057042 1.774708 0.000000 46 H 3.526440 6.465029 6.100722 4.761176 4.391092 47 H 4.920752 6.937363 6.025724 4.930241 4.837892 48 H 3.563527 5.200241 4.599524 4.427125 4.739247 46 47 48 46 H 0.000000 47 H 1.776939 0.000000 48 H 1.772948 1.774264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335590 0.0738927 0.0661237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4790807649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4247068879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000323 0.000178 -0.000085 Rot= 1.000000 -0.000003 -0.000004 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1322 701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2630 15. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173644 A.U. after 7 cycles NFock= 7 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 -0.000000047 -0.000003042 -0.000000039 2 9 0.000006652 -0.000004014 -0.000002715 3 9 0.000008141 0.000001830 -0.000001465 4 8 -0.000001053 -0.000008029 -0.000000068 5 7 0.000001907 0.000030283 0.000004195 6 7 0.000009241 -0.000022027 -0.000001418 7 7 0.000006139 0.000001406 -0.000013749 8 7 -0.000003281 -0.000002088 0.000001344 9 7 -0.000009937 -0.000018600 0.000001087 10 6 -0.000027897 0.000011616 0.000015195 11 6 0.000005800 -0.000005605 0.000002769 12 6 -0.000009045 -0.000011692 0.000002474 13 6 0.000002697 0.000010768 -0.000000735 14 6 -0.000008228 -0.000014628 0.000000733 15 6 0.000011256 0.000006993 0.000002382 16 6 0.000017808 0.000001244 -0.000008339 17 6 -0.000004345 -0.000000787 -0.000002586 18 6 -0.000001785 -0.000002386 -0.000000543 19 6 0.000020887 0.000039196 0.000002621 20 6 0.000001193 -0.000001343 0.000002411 21 6 -0.000002144 0.000002240 -0.000004275 22 6 0.000004573 -0.000006265 0.000002088 23 6 -0.000015455 -0.000013114 -0.000001259 24 6 0.000003944 -0.000003239 0.000001763 25 6 -0.000001073 0.000002386 0.000001057 26 6 -0.000003102 -0.000004605 0.000003955 27 6 0.000002374 0.000003186 -0.000002397 28 6 -0.000003206 0.000000621 0.000008862 29 6 0.000001271 0.000002570 -0.000000475 30 6 0.000003229 -0.000000412 -0.000002158 31 6 -0.000008258 -0.000004463 0.000010742 32 1 -0.000003877 0.000003530 0.000001599 33 1 -0.000002241 0.000003418 0.000003196 34 1 -0.000005403 0.000009918 -0.000012180 35 1 0.000001118 0.000000841 -0.000004621 36 1 0.000000076 -0.000004485 -0.000001615 37 1 -0.000001736 -0.000002418 -0.000001738 38 1 -0.000002217 -0.000001429 -0.000001254 39 1 -0.000000357 0.000001294 0.000001227 40 1 0.000000474 0.000001132 0.000000092 41 1 0.000002411 0.000000616 -0.000000046 42 1 0.000001174 0.000001872 0.000000506 43 1 0.000001321 -0.000000719 -0.000000871 44 1 -0.000002272 0.000001757 0.000000001 45 1 -0.000000668 0.000000835 -0.000000134 46 1 0.000000197 -0.000001505 -0.000001907 47 1 0.000001040 -0.000002444 -0.000002000 48 1 0.000002703 -0.000000215 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039196 RMS 0.000007564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039469 RMS 0.000004216 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= -8.13D-09 DEPred=-3.22D-08 R= 2.53D-01 Trust test= 2.53D-01 RLast= 2.24D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00193 0.00296 0.00336 0.00822 0.00995 Eigenvalues --- 0.01138 0.01193 0.01313 0.01625 0.01665 Eigenvalues --- 0.01799 0.01820 0.02031 0.02065 0.02071 Eigenvalues --- 0.02125 0.02135 0.02157 0.02169 0.02170 Eigenvalues --- 0.02177 0.02194 0.02202 0.02205 0.02217 Eigenvalues --- 0.02222 0.02229 0.02235 0.02243 0.02248 Eigenvalues --- 0.02347 0.02388 0.02429 0.02516 0.02624 Eigenvalues --- 0.03177 0.04529 0.04683 0.05038 0.05330 Eigenvalues --- 0.05498 0.05622 0.05660 0.05840 0.05976 Eigenvalues --- 0.07045 0.08144 0.08641 0.09486 0.12489 Eigenvalues --- 0.13627 0.15769 0.15966 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16013 0.16025 0.16110 0.16362 0.18104 Eigenvalues --- 0.19109 0.20054 0.20966 0.22033 0.22409 Eigenvalues --- 0.22448 0.22899 0.23314 0.23513 0.23798 Eigenvalues --- 0.23955 0.24239 0.24676 0.24913 0.24974 Eigenvalues --- 0.24997 0.25011 0.25219 0.25549 0.25866 Eigenvalues --- 0.27188 0.28151 0.29166 0.30033 0.30612 Eigenvalues --- 0.31331 0.32082 0.33227 0.34434 0.34483 Eigenvalues --- 0.34528 0.34615 0.34735 0.34987 0.35279 Eigenvalues --- 0.35358 0.35366 0.35390 0.35427 0.35433 Eigenvalues --- 0.35636 0.35886 0.35900 0.35947 0.36170 Eigenvalues --- 0.39635 0.40557 0.41107 0.41633 0.42314 Eigenvalues --- 0.42929 0.43504 0.45363 0.46086 0.46208 Eigenvalues --- 0.46550 0.46793 0.46871 0.47293 0.47586 Eigenvalues --- 0.47803 0.47898 0.48705 0.50584 0.52118 Eigenvalues --- 0.52408 0.53934 0.54126 0.56442 0.59381 Eigenvalues --- 0.63296 0.64079 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.67437931D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81590 0.49090 -0.25533 -0.14311 0.05526 RFO-DIIS coefs: 0.03639 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025570 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28353 0.00000 -0.00000 0.00002 0.00002 3.28355 R2 3.24291 -0.00000 -0.00001 -0.00000 -0.00001 3.24290 R3 2.56498 -0.00001 -0.00001 -0.00000 -0.00001 2.56497 R4 2.53858 0.00001 0.00001 -0.00001 0.00000 2.53859 R5 2.65012 -0.00001 0.00005 -0.00006 -0.00001 2.65011 R6 1.84525 -0.00001 0.00004 -0.00005 -0.00001 1.84524 R7 2.54895 0.00000 -0.00000 0.00001 0.00001 2.54895 R8 2.54475 0.00000 -0.00000 0.00000 0.00000 2.54475 R9 2.72112 0.00001 0.00002 -0.00000 0.00001 2.72113 R10 2.49684 -0.00001 -0.00000 -0.00001 -0.00001 2.49683 R11 2.56637 0.00000 0.00001 0.00000 0.00001 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46253 0.00000 -0.00000 0.00000 -0.00000 2.46253 R14 2.60007 0.00000 -0.00001 0.00001 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 0.00000 2.19741 R16 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 -0.00000 0.00000 -0.00000 2.04239 R18 2.93764 0.00000 -0.00002 0.00003 0.00001 2.93766 R19 2.06175 0.00000 -0.00001 0.00001 0.00000 2.06175 R20 2.06245 -0.00000 -0.00001 0.00000 -0.00000 2.06245 R21 2.95428 -0.00000 0.00007 -0.00006 0.00001 2.95429 R22 2.87281 -0.00001 0.00003 -0.00005 -0.00002 2.87279 R23 2.89682 -0.00001 0.00001 -0.00002 -0.00002 2.89681 R24 2.83767 -0.00000 -0.00001 0.00001 0.00000 2.83767 R25 2.06646 0.00000 -0.00001 0.00001 -0.00000 2.06646 R26 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 -0.00001 0.00001 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 0.00000 2.59163 R30 2.04260 0.00000 -0.00000 0.00000 0.00000 2.04260 R31 2.77221 0.00000 -0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 -0.00001 0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R35 2.61882 0.00000 0.00001 0.00000 0.00001 2.61882 R36 2.05169 -0.00000 -0.00000 0.00000 -0.00000 2.05169 R37 2.65028 -0.00000 0.00000 -0.00001 -0.00000 2.65028 R38 2.05075 -0.00000 -0.00000 0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 0.00000 2.64852 R40 2.62046 0.00000 0.00000 -0.00000 0.00000 2.62047 R41 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R43 2.63532 0.00000 0.00000 0.00000 0.00001 2.63532 R44 2.63892 -0.00001 0.00001 -0.00002 -0.00001 2.63891 R45 2.62252 -0.00000 -0.00000 -0.00000 -0.00001 2.62252 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62319 0.00000 -0.00000 0.00001 0.00000 2.62320 R48 2.63018 0.00000 -0.00001 0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61971 0.00000 0.00000 0.00000 0.00001 2.61972 R51 2.05035 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 -0.00002 0.00002 0.00000 1.56339 A2 1.85670 -0.00002 0.00015 -0.00019 -0.00004 1.85666 A3 1.91561 0.00000 0.00002 -0.00001 0.00000 1.91562 A4 2.10592 -0.00001 -0.00002 -0.00003 -0.00005 2.10587 A5 2.25681 0.00001 0.00000 0.00003 0.00003 2.25684 A6 1.78428 -0.00001 -0.00003 0.00002 -0.00001 1.78427 A7 1.78390 -0.00001 -0.00003 0.00001 -0.00001 1.78389 A8 1.96287 0.00000 -0.00002 0.00001 -0.00000 1.96287 A9 2.01306 0.00001 0.00003 -0.00002 0.00002 2.01308 A10 2.12059 -0.00000 -0.00002 0.00001 -0.00000 2.12059 A11 2.14950 -0.00001 -0.00001 0.00000 -0.00001 2.14949 A12 1.92785 0.00000 0.00001 -0.00000 0.00001 1.92785 A13 2.14374 -0.00000 -0.00000 -0.00001 -0.00001 2.14373 A14 2.21159 -0.00000 -0.00001 0.00001 0.00000 2.21159 A15 1.94211 0.00000 -0.00000 0.00000 -0.00000 1.94211 A16 1.90843 -0.00000 0.00002 -0.00001 0.00001 1.90844 A17 1.86157 -0.00000 -0.00002 -0.00001 -0.00003 1.86155 A18 1.93233 0.00000 0.00002 -0.00001 0.00001 1.93235 A19 1.91845 0.00000 -0.00002 0.00003 0.00001 1.91846 A20 1.89919 0.00000 0.00000 -0.00001 -0.00001 1.89918 A21 1.91934 0.00000 -0.00010 0.00013 0.00003 1.91937 A22 1.92983 -0.00000 0.00007 -0.00011 -0.00004 1.92979 A23 1.87074 -0.00000 0.00004 -0.00005 -0.00001 1.87073 A24 1.91277 0.00000 -0.00000 0.00002 0.00002 1.91278 A25 1.90057 0.00000 -0.00002 0.00002 0.00001 1.90058 A26 1.93004 -0.00000 0.00001 -0.00000 0.00000 1.93004 A27 1.93780 -0.00000 0.00004 -0.00006 -0.00002 1.93778 A28 1.91465 -0.00000 0.00001 -0.00001 -0.00001 1.91464 A29 1.89004 -0.00000 0.00003 -0.00003 -0.00001 1.89003 A30 1.91489 0.00000 -0.00001 0.00004 0.00003 1.91492 A31 1.91073 0.00000 -0.00001 0.00002 0.00000 1.91073 A32 1.89507 0.00000 -0.00005 0.00006 0.00001 1.89508 A33 1.91861 0.00000 0.00003 -0.00001 0.00002 1.91863 A34 1.93165 -0.00000 -0.00001 0.00000 -0.00001 1.93165 A35 1.92755 -0.00000 -0.00002 0.00000 -0.00001 1.92754 A36 1.89894 -0.00000 -0.00000 0.00000 0.00000 1.89894 A37 1.89277 -0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89352 0.00000 -0.00001 0.00000 -0.00001 1.89351 A39 1.98134 -0.00000 0.00003 -0.00003 -0.00000 1.98133 A40 2.15100 -0.00001 -0.00000 -0.00004 -0.00004 2.15096 A41 2.15084 0.00001 -0.00002 0.00007 0.00005 2.15089 A42 1.92669 -0.00000 0.00002 -0.00002 -0.00000 1.92668 A43 2.11026 0.00000 -0.00001 0.00002 0.00001 2.11027 A44 2.24588 -0.00000 -0.00001 -0.00000 -0.00001 2.24587 A45 1.99039 0.00000 -0.00000 0.00001 0.00000 1.99040 A46 2.08333 0.00000 0.00000 -0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11662 0.00000 -0.00001 0.00001 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 0.00000 2.07732 A51 2.10743 0.00000 -0.00000 0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00001 -0.00000 2.09648 A53 2.07907 0.00000 -0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 -0.00001 0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 -0.00001 0.00000 -0.00000 2.10352 A56 2.08973 0.00000 0.00001 -0.00001 0.00000 2.08974 A57 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 -0.00001 0.00000 -0.00000 2.09572 A59 2.09457 0.00000 0.00001 -0.00001 0.00001 2.09458 A60 2.09040 -0.00000 -0.00001 0.00000 -0.00001 2.09040 A61 2.09007 0.00000 0.00001 -0.00001 0.00000 2.09007 A62 2.10271 0.00000 -0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08081 -0.00000 0.00001 -0.00001 -0.00001 2.08081 A65 2.09565 0.00000 -0.00001 0.00001 0.00000 2.09565 A66 2.09872 0.00000 -0.00001 0.00002 0.00000 2.09872 A67 2.13712 -0.00001 0.00003 -0.00004 -0.00001 2.13711 A68 2.04658 0.00000 -0.00001 0.00002 0.00001 2.04658 A69 2.09427 -0.00000 0.00000 -0.00000 0.00000 2.09427 A70 2.08595 0.00000 0.00001 -0.00000 0.00001 2.08595 A71 2.10291 -0.00000 -0.00001 0.00001 -0.00001 2.10291 A72 2.07275 0.00000 -0.00001 0.00001 0.00000 2.07276 A73 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00001 -0.00001 -0.00001 2.13371 A75 2.06492 -0.00000 -0.00000 0.00001 0.00000 2.06492 A76 2.09726 0.00000 0.00001 -0.00001 -0.00000 2.09726 A77 2.12101 -0.00000 -0.00001 0.00000 -0.00000 2.12100 A78 2.08183 0.00000 -0.00000 0.00000 0.00000 2.08183 A79 2.12084 -0.00000 -0.00001 0.00000 -0.00001 2.12083 A80 2.08052 0.00000 0.00001 -0.00001 0.00000 2.08052 A81 2.08441 -0.00000 0.00001 -0.00001 0.00000 2.08441 A82 2.05366 0.00000 -0.00002 0.00003 0.00001 2.05367 A83 2.14506 -0.00000 0.00001 -0.00001 -0.00001 2.14505 A84 3.14022 -0.00000 -0.00014 0.00010 -0.00004 3.14018 A85 3.14325 0.00004 0.00032 0.00035 0.00067 3.14392 D1 -0.00014 -0.00000 0.00008 -0.00012 -0.00004 -0.00019 D2 -3.14122 -0.00000 0.00001 -0.00007 -0.00006 -3.14128 D3 0.00800 0.00000 -0.00008 0.00013 0.00005 0.00805 D4 -3.10716 0.00000 -0.00005 0.00007 0.00002 -3.10713 D5 1.23322 -0.00000 -0.00001 -0.00008 -0.00009 1.23312 D6 -0.88147 -0.00000 0.00001 -0.00011 -0.00011 -0.88158 D7 -2.98644 0.00000 -0.00007 -0.00001 -0.00008 -2.98652 D8 0.01027 0.00001 0.00011 -0.00002 0.00009 0.01037 D9 3.05573 0.00001 0.00006 -0.00008 -0.00002 3.05571 D10 -0.01267 -0.00000 -0.00006 0.00002 -0.00004 -0.01271 D11 3.13361 -0.00000 -0.00001 0.00001 0.00000 3.13361 D12 -3.04735 0.00000 -0.00000 0.00009 0.00009 -3.04726 D13 0.09893 0.00000 0.00005 0.00008 0.00013 0.09906 D14 -1.57852 0.00000 0.00008 -0.00009 -0.00001 -1.57853 D15 2.56463 0.00000 0.00004 -0.00007 -0.00003 2.56460 D16 0.51374 0.00000 0.00004 -0.00005 -0.00002 0.51373 D17 1.44605 -0.00000 0.00002 -0.00016 -0.00015 1.44590 D18 -0.69398 -0.00000 -0.00003 -0.00014 -0.00017 -0.69415 D19 -2.74487 -0.00000 -0.00003 -0.00013 -0.00015 -2.74502 D20 -0.00497 -0.00001 -0.00014 0.00002 -0.00012 -0.00509 D21 3.12886 -0.00000 -0.00001 -0.00001 -0.00001 3.12884 D22 -0.00226 0.00001 0.00010 -0.00001 0.00009 -0.00217 D23 -3.13595 -0.00000 -0.00003 0.00002 -0.00001 -3.13596 D24 0.00881 -0.00000 -0.00002 -0.00000 -0.00003 0.00878 D25 -3.13769 -0.00000 -0.00008 0.00001 -0.00007 -3.13777 D26 -0.00785 -0.00000 -0.00005 0.00008 0.00003 -0.00782 D27 3.13323 0.00000 0.00002 0.00003 0.00005 3.13327 D28 0.01439 0.00000 -0.00001 0.00002 0.00001 0.01440 D29 -3.13939 0.00000 0.00003 -0.00002 0.00001 -3.13937 D30 0.91024 -0.00000 -0.00022 -0.00002 -0.00025 0.91000 D31 3.03513 -0.00000 -0.00020 -0.00007 -0.00027 3.03486 D32 -1.13478 -0.00000 -0.00020 -0.00005 -0.00025 -1.13503 D33 3.03645 0.00000 -0.00018 -0.00004 -0.00023 3.03622 D34 -1.12185 -0.00000 -0.00016 -0.00009 -0.00025 -1.12210 D35 0.99143 -0.00000 -0.00016 -0.00007 -0.00023 0.99120 D36 -1.14797 0.00000 -0.00018 -0.00004 -0.00022 -1.14818 D37 0.97692 -0.00000 -0.00016 -0.00008 -0.00024 0.97668 D38 3.09020 -0.00000 -0.00016 -0.00006 -0.00022 3.08998 D39 -1.02862 0.00000 -0.00012 0.00013 0.00001 -1.02861 D40 1.09082 0.00000 -0.00010 0.00013 0.00003 1.09085 D41 -3.12682 0.00000 -0.00015 0.00017 0.00002 -3.12680 D42 3.13598 -0.00000 -0.00005 0.00004 -0.00001 3.13597 D43 -1.02776 0.00000 -0.00002 0.00003 0.00001 -1.02775 D44 1.03778 0.00000 -0.00007 0.00007 0.00001 1.03779 D45 1.04061 -0.00000 -0.00003 -0.00000 -0.00003 1.04058 D46 -3.12313 -0.00000 -0.00001 -0.00000 -0.00001 -3.12314 D47 -1.05759 -0.00000 -0.00005 0.00004 -0.00001 -1.05761 D48 -0.04192 -0.00000 0.00003 -0.00011 -0.00008 -0.04200 D49 -3.14023 -0.00000 0.00003 -0.00009 -0.00005 -3.14028 D50 2.03376 0.00000 -0.00007 0.00003 -0.00005 2.03371 D51 -1.06455 0.00000 -0.00007 0.00004 -0.00003 -1.06458 D52 -2.14676 0.00000 -0.00008 0.00006 -0.00002 -2.14678 D53 1.03812 0.00000 -0.00008 0.00008 0.00000 1.03812 D54 1.00148 0.00000 0.00001 0.00007 0.00009 1.00157 D55 3.09962 0.00000 0.00003 0.00007 0.00010 3.09971 D56 -1.08638 0.00000 -0.00000 0.00008 0.00008 -1.08631 D57 -1.11782 0.00000 -0.00002 0.00010 0.00009 -1.11773 D58 0.98031 0.00000 -0.00000 0.00010 0.00010 0.98041 D59 3.07750 0.00000 -0.00003 0.00011 0.00008 3.07758 D60 3.08735 -0.00000 0.00006 0.00000 0.00006 3.08742 D61 -1.09770 -0.00000 0.00007 0.00000 0.00008 -1.09762 D62 0.99949 -0.00000 0.00004 0.00001 0.00005 0.99954 D63 2.33757 -0.00000 0.00016 -0.00009 0.00007 2.33764 D64 -0.80345 -0.00000 0.00008 -0.00004 0.00004 -0.80341 D65 -1.81246 -0.00000 0.00021 -0.00015 0.00006 -1.81241 D66 1.32970 -0.00000 0.00013 -0.00010 0.00003 1.32973 D67 0.27515 0.00000 0.00015 -0.00008 0.00008 0.27523 D68 -2.86587 0.00000 0.00008 -0.00002 0.00005 -2.86581 D69 -0.01419 -0.00000 0.00007 -0.00012 -0.00004 -0.01423 D70 3.14063 -0.00000 0.00002 -0.00007 -0.00004 3.14059 D71 3.09836 -0.00000 0.00003 -0.00005 -0.00002 3.09834 D72 -0.03001 -0.00000 -0.00002 0.00000 -0.00002 -0.03003 D73 2.85411 -0.00000 -0.00007 -0.00000 -0.00007 2.85404 D74 -0.28632 -0.00000 -0.00004 -0.00002 -0.00006 -0.28638 D75 -0.30134 -0.00000 -0.00001 -0.00006 -0.00007 -0.30141 D76 2.84142 -0.00000 0.00002 -0.00008 -0.00006 2.84136 D77 3.13023 0.00000 0.00002 -0.00000 0.00001 3.13024 D78 -0.03323 0.00000 0.00002 -0.00001 0.00001 -0.03321 D79 -0.01252 0.00000 -0.00001 0.00002 0.00000 -0.01252 D80 3.10721 0.00000 -0.00000 0.00001 0.00001 3.10721 D81 -3.13362 -0.00000 -0.00002 0.00001 -0.00001 -3.13363 D82 0.00080 -0.00000 -0.00001 0.00000 -0.00001 0.00079 D83 0.00911 -0.00000 0.00001 -0.00001 -0.00000 0.00911 D84 -3.13965 -0.00000 0.00002 -0.00002 0.00000 -3.13965 D85 0.00692 0.00000 0.00002 -0.00001 0.00001 0.00693 D86 3.13791 -0.00000 0.00000 -0.00001 -0.00001 3.13791 D87 -3.11302 0.00000 0.00001 0.00000 0.00001 -3.11302 D88 0.01797 -0.00000 -0.00001 0.00000 -0.00001 0.01796 D89 3.14040 -0.00000 -0.00004 -0.00000 -0.00004 3.14036 D90 0.00221 -0.00000 -0.00001 -0.00001 -0.00002 0.00219 D91 0.00932 -0.00000 -0.00002 -0.00001 -0.00002 0.00930 D92 -3.12887 -0.00000 0.00000 -0.00001 -0.00001 -3.12887 D93 3.13943 0.00000 0.00003 0.00001 0.00004 3.13947 D94 0.00059 0.00000 0.00002 0.00001 0.00003 0.00061 D95 -0.00557 0.00000 0.00001 0.00001 0.00002 -0.00555 D96 3.13877 0.00000 -0.00000 0.00001 0.00001 3.13878 D97 -0.00017 -0.00000 -0.00001 -0.00000 -0.00001 -0.00018 D98 -3.13453 -0.00000 -0.00002 0.00000 -0.00001 -3.13454 D99 3.13866 0.00000 0.00001 -0.00000 0.00000 3.13866 D100 0.00430 0.00000 -0.00000 0.00000 -0.00000 0.00430 D101 -3.10047 0.00000 0.00000 0.00003 0.00003 -3.10044 D102 0.02990 0.00000 0.00002 0.00001 0.00004 0.02993 D103 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D104 3.13040 0.00000 0.00002 -0.00000 0.00002 3.13042 D105 -0.03200 -0.00000 -0.00001 -0.00000 -0.00002 -0.03202 D106 3.09828 -0.00000 0.00000 -0.00004 -0.00003 3.09825 D107 -3.13153 0.00000 -0.00001 0.00001 0.00000 -3.13153 D108 -0.00125 -0.00000 0.00001 -0.00002 -0.00001 -0.00126 D109 3.14065 -0.00000 0.00001 -0.00002 -0.00001 3.14064 D110 0.00134 -0.00000 -0.00001 0.00001 -0.00001 0.00133 D111 0.01039 -0.00000 -0.00001 -0.00001 -0.00001 0.01037 D112 -3.12892 -0.00000 -0.00003 0.00002 -0.00001 -3.12893 D113 -3.14078 0.00000 -0.00001 0.00001 0.00000 -3.14078 D114 -0.00069 0.00000 -0.00001 0.00001 0.00000 -0.00069 D115 -0.00148 -0.00000 0.00002 -0.00002 -0.00000 -0.00148 D116 3.13861 -0.00000 0.00001 -0.00001 -0.00001 3.13861 D117 0.00026 0.00000 -0.00001 0.00001 0.00000 0.00026 D118 3.14142 0.00000 -0.00001 0.00000 -0.00001 3.14142 D119 -3.13981 0.00000 -0.00000 0.00001 0.00001 -3.13980 D120 0.00136 -0.00000 -0.00000 -0.00000 -0.00000 0.00135 D121 3.13158 -0.00000 0.00001 -0.00002 -0.00001 3.13157 D122 0.00111 0.00000 -0.00000 0.00001 0.00001 0.00112 D123 -0.00959 -0.00000 0.00001 -0.00002 -0.00000 -0.00959 D124 -3.14006 0.00000 -0.00000 0.00002 0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001345 0.000006 NO RMS Displacement 0.000256 0.000004 NO Predicted change in Energy=-2.210229D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996386 7.972688 6.691854 2 9 0 -2.042411 10.785665 2.824424 3 9 0 2.437516 9.518983 0.032387 4 8 0 1.047513 8.397322 4.476810 5 7 0 1.088740 11.135331 5.110470 6 7 0 2.078878 10.843396 5.978683 7 7 0 2.755997 12.416810 4.498157 8 7 0 -0.525816 7.362454 6.471598 9 7 0 3.815678 4.289843 11.927229 10 6 0 3.051868 11.639156 5.571501 11 6 0 1.512172 12.064874 4.232946 12 6 0 -0.148897 10.399670 5.133826 13 6 0 -0.089704 9.166074 4.189722 14 6 0 -1.387759 8.311858 4.361214 15 6 0 -1.367283 7.088680 3.437488 16 6 0 -1.515351 7.866035 5.789448 17 6 0 -2.201111 7.294218 8.052775 18 6 0 -0.885758 7.039645 7.759749 19 6 0 3.020135 4.760639 11.221814 20 6 0 0.115624 6.462858 8.663420 21 6 0 -0.086757 6.433613 10.050956 22 6 0 0.860588 5.873979 10.893482 23 6 0 2.039612 5.337548 10.355843 24 6 0 2.257533 5.371020 8.971759 25 6 0 1.301159 5.929793 8.137472 26 6 0 0.045855 9.650198 2.755045 27 6 0 1.187286 9.343304 2.014957 28 6 0 1.327447 9.828970 0.722515 29 6 0 0.361964 10.624912 0.121483 30 6 0 -0.782086 10.938211 0.849623 31 6 0 -0.919385 10.450183 2.139890 32 1 0 4.009360 11.663339 6.073378 33 1 0 0.887823 12.447750 3.438154 34 1 0 0.883798 7.976091 5.342392 35 1 0 -2.247586 8.940798 4.114392 36 1 0 -2.738744 7.099585 8.970056 37 1 0 -0.983524 6.870020 10.480049 38 1 0 0.701816 5.856351 11.966869 39 1 0 3.172554 4.957067 8.560463 40 1 0 1.461842 5.952364 7.064955 41 1 0 1.964061 8.734063 2.460237 42 1 0 0.507727 10.988466 -0.889980 43 1 0 -1.569368 11.556271 0.430807 44 1 0 -0.968588 11.062297 4.852077 45 1 0 -0.299007 10.072512 6.164159 46 1 0 -0.481014 6.483603 3.640565 47 1 0 -2.257270 6.473052 3.592435 48 1 0 -1.340094 7.401455 2.390413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876466 0.000000 3 F 8.733087 5.428600 0.000000 4 O 4.630318 4.240541 4.789899 0.000000 5 N 5.402901 3.892606 5.497154 2.810679 0.000000 6 N 5.874340 5.190154 6.102551 3.050018 1.348849 7 N 7.592920 5.337297 5.333098 4.367569 2.190174 8 N 2.554332 5.226884 7.409143 2.743264 4.323664 9 N 9.347551 12.624340 13.066389 8.946668 10.038182 10 C 7.160974 5.850347 5.962746 3.965510 2.078524 11 C 6.566528 4.031795 4.998252 3.704903 1.346622 12 C 4.052886 3.011266 5.787039 2.423317 1.439961 13 C 4.016669 2.881003 4.877994 1.402377 2.472748 14 C 2.852121 2.984964 5.901578 2.439511 3.829677 15 C 3.745176 3.807800 5.654872 2.936660 5.020588 16 C 1.737578 4.194448 7.176430 2.928063 4.234454 17 C 1.716068 6.288962 9.528539 4.955594 5.851019 18 C 2.542778 6.303011 8.769458 4.044566 5.262316 19 C 8.187571 11.508539 12.173109 7.912761 9.039663 20 C 3.981364 7.578763 9.445942 4.705132 5.949993 21 C 4.703005 8.659544 10.782541 6.017792 6.920719 22 C 6.077377 9.882397 11.564435 6.897527 7.821580 23 C 6.762400 10.152200 11.145245 6.701456 7.876065 24 C 6.290493 9.251898 9.856488 5.552226 7.035830 25 C 4.973140 7.936462 8.936778 4.421932 6.025404 26 C 5.250499 2.378015 3.626310 2.353187 2.973425 27 C 6.423010 3.628579 2.350430 2.641049 3.578166 28 C 7.600942 4.085245 1.343362 4.027742 4.584507 29 C 7.841083 3.621153 2.353494 4.939738 5.067417 30 C 6.915859 2.347664 3.612190 4.791663 4.657645 31 C 5.583215 1.357322 4.071546 3.680234 3.650526 32 H 7.942536 6.924590 6.600192 4.689183 3.120257 33 H 6.760164 3.424247 4.751681 4.184528 2.135287 34 H 4.108149 4.774575 5.743754 0.976458 3.174364 35 H 2.853287 2.260453 6.240773 3.359224 4.115728 36 H 2.453343 7.200060 10.607973 6.017402 6.770029 37 H 4.429211 8.663839 11.308146 6.518945 7.163766 38 H 6.780956 10.743055 12.603944 7.916883 8.661845 39 H 7.116283 9.698998 9.699456 5.746945 7.376699 40 H 4.908840 7.322751 7.945422 3.584408 5.551789 41 H 6.564473 4.515919 2.595133 2.240541 3.681850 42 H 8.880198 4.510113 2.595038 5.983964 6.030302 43 H 7.353853 2.558712 4.512692 5.761698 5.398331 44 H 4.128247 2.311060 6.100227 3.362674 2.074777 45 H 3.458839 3.834302 6.737476 2.732494 2.041002 46 H 4.225498 4.648847 5.545295 2.588053 5.124775 47 H 3.521591 4.385731 6.632695 3.925114 5.936081 48 H 4.644567 3.483459 4.930978 3.323472 5.219174 6 7 8 9 10 6 N 0.000000 7 N 2.264084 0.000000 8 N 4.375426 6.341237 0.000000 9 N 9.019464 11.061719 7.619279 0.000000 10 C 1.321265 1.358069 5.648024 9.746337 0.000000 11 C 2.204713 1.319583 5.592648 11.178516 2.084137 12 C 2.423563 3.593235 3.340118 9.959828 3.460171 13 C 3.273612 4.331331 2.941122 9.944780 4.230239 14 C 4.587205 5.834389 2.469420 10.024816 5.678555 15 C 5.694873 6.820222 3.160513 10.333067 6.692513 16 C 4.671078 6.373492 1.303113 8.881519 5.928189 17 C 5.934377 7.965499 2.304645 7.761405 7.254584 18 C 5.140991 7.267343 1.375898 6.858046 6.438077 19 C 8.085563 10.192854 6.473620 1.162819 8.901744 20 C 5.500118 7.731140 2.454546 5.391182 6.706382 21 C 6.381189 8.643695 3.723885 4.831682 7.550772 22 C 7.094688 9.343522 4.867312 3.508657 8.146316 23 C 7.033878 9.216379 5.076320 2.592556 7.976519 24 C 6.239977 8.360905 4.238353 3.511633 7.175113 25 C 5.422980 7.579087 2.857532 4.834718 6.499694 26 C 3.993588 4.247052 4.401517 11.272707 4.574330 27 C 4.330858 4.251303 5.169153 11.432369 4.625646 28 C 5.405646 4.795117 6.524588 12.744364 5.455553 29 C 6.107562 5.300714 7.194147 13.836072 6.161734 30 C 5.873785 5.293023 6.667707 13.713263 6.122635 31 C 4.886771 4.789309 5.334104 12.496504 5.381493 32 H 2.099532 2.149408 6.262908 9.416662 1.081321 33 H 3.232159 2.148171 6.087726 12.132114 3.144532 34 H 3.170886 4.892632 1.907530 8.095951 4.262753 35 H 5.080723 6.104570 3.318446 10.928631 6.122786 36 H 6.795139 8.857931 3.347901 7.720102 8.104880 37 H 6.740053 8.974070 4.064439 5.637729 7.944992 38 H 7.913615 10.150909 5.828673 3.485922 8.936684 39 H 6.520014 8.504329 4.881309 3.491978 7.321118 40 H 5.048060 7.074768 2.508228 5.652100 6.090828 41 H 4.103893 4.282862 4.916485 10.620900 4.393501 42 H 7.047559 6.010566 8.270974 14.835596 6.974724 43 H 6.678084 5.999387 7.427534 14.627625 6.912989 44 H 3.256410 3.979007 4.062972 10.900143 4.124852 45 H 2.506592 4.195754 2.736855 9.142367 3.746196 46 H 5.570245 6.812976 2.964648 9.588688 6.541368 47 H 6.602746 7.828246 3.475421 10.541152 7.667612 48 H 6.034236 6.809870 4.161808 11.278962 6.882351 11 12 13 14 15 11 C 0.000000 12 C 2.518657 0.000000 13 C 3.312237 1.554540 0.000000 14 C 4.744594 2.547678 1.563342 0.000000 15 C 5.804008 3.914675 2.552181 1.532924 0.000000 16 C 5.405445 2.952345 2.506330 1.501628 2.481516 17 C 7.151134 4.730294 4.783833 3.914684 4.694506 18 C 6.591004 4.327610 4.230898 3.663410 4.349277 19 C 10.221060 8.882851 8.861674 8.894297 9.233902 20 C 7.277501 5.294006 5.231014 4.918123 5.468183 21 C 8.253297 6.317566 6.466870 6.131359 6.768073 22 C 9.116714 7.394227 7.528701 7.325902 7.875961 23 C 9.111804 7.595007 7.563904 7.518575 7.908036 24 C 8.235264 6.768157 6.540629 6.572199 6.835042 25 C 7.275236 5.577128 5.290817 5.211970 5.527518 26 C 3.188250 2.501647 1.520214 2.534992 3.004007 27 C 3.525900 3.553680 2.528185 3.633134 3.692255 28 C 4.166115 4.686678 3.803850 4.786868 4.705511 29 C 4.505618 5.043341 4.345432 5.136835 5.146952 30 C 4.240267 4.364098 3.843972 4.426719 4.675295 31 C 3.591738 3.091902 2.557170 3.118668 3.630988 32 H 3.127997 4.446428 5.156241 6.579728 7.535497 33 H 1.080787 2.853896 3.505683 4.809981 5.814218 34 H 4.282974 2.642668 1.921565 2.497082 3.079533 35 H 4.889752 2.751735 2.170916 1.093522 2.159508 36 H 8.072459 5.684587 5.842892 4.953402 5.700030 37 H 8.499488 6.460428 6.755663 6.299400 7.056398 38 H 9.950678 8.249603 8.489098 8.260861 8.862852 39 H 8.485587 7.238495 6.889226 7.048742 7.169293 40 H 6.736882 5.109038 4.582814 4.582319 4.738531 41 H 3.800132 3.793010 2.719505 3.876425 3.841895 42 H 5.330284 6.088027 5.429678 6.191295 6.119719 43 H 4.920450 5.047162 4.693814 5.099735 5.388909 44 H 2.746389 1.091031 2.192444 2.825166 4.236703 45 H 3.313526 1.091399 2.182622 2.745157 4.180813 46 H 5.956029 4.204249 2.765926 2.164264 1.092168 47 H 6.774025 4.715872 3.508199 2.174461 1.093199 48 H 5.768693 4.234921 2.813338 2.171443 1.093130 16 17 18 19 20 16 C 0.000000 17 C 2.433083 0.000000 18 C 2.227419 1.371431 0.000000 19 C 7.728177 6.612355 5.695240 0.000000 20 C 3.590084 2.536002 1.466993 4.228370 0.000000 21 C 4.717326 3.033786 2.501061 3.717866 1.402523 22 C 5.971980 4.411428 3.772106 2.451728 2.423825 23 C 6.315297 5.207342 4.265516 1.429740 2.798634 24 C 5.530538 4.941935 3.759462 2.452932 2.423831 25 C 4.146683 3.759617 2.481341 3.719538 1.402238 26 C 3.850741 6.218154 5.721010 10.219604 6.713635 27 C 4.871689 7.220473 6.527404 10.446357 7.324445 28 C 6.132570 8.521056 7.886778 11.780851 8.709603 29 C 6.577350 8.975983 8.529599 12.832495 9.505160 30 C 5.863259 8.196201 7.934696 12.657078 9.049314 31 C 4.511349 6.823866 6.573867 11.418059 7.715339 32 H 6.709885 7.847113 6.941511 8.667885 6.993891 33 H 5.682952 7.575958 7.146285 11.145573 7.982395 34 H 2.442926 4.162666 3.138770 7.033539 3.729503 35 H 2.120636 4.268986 4.331003 9.784583 5.693734 36 H 3.492908 1.080896 2.214045 6.611034 2.940555 37 H 4.824586 2.748476 2.727336 4.585738 2.161955 38 H 6.864051 5.080805 4.649778 2.670261 3.409436 39 H 6.173902 5.881861 4.631217 2.672940 3.409227 40 H 3.762012 4.024125 2.678833 4.596517 2.151278 41 H 4.893202 7.120273 6.251188 9.678255 6.859634 42 H 7.645729 10.047792 9.610036 13.848955 10.578389 43 H 6.506596 8.755489 8.636008 13.553228 9.826391 44 H 3.375456 5.095292 4.964187 9.807872 6.070971 45 H 2.547242 3.860542 3.476847 8.050626 4.409969 46 H 2.756568 4.804521 4.176204 8.526546 5.058209 47 H 2.705127 4.535648 4.423639 9.433493 5.598715 48 H 3.435111 5.728455 5.400658 10.197017 6.507741 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.411589 1.402466 0.000000 24 C 2.790961 2.428465 1.401535 0.000000 25 C 2.416933 2.791560 2.411895 1.386691 0.000000 26 C 7.974605 9.008762 8.963602 7.864503 6.662411 27 C 8.640993 9.537880 9.292090 8.082175 7.010722 28 C 10.027374 10.922842 10.652749 9.422759 8.377700 29 C 10.787158 11.783716 11.640999 10.465369 9.337147 30 C 10.268369 11.367670 11.388487 10.305434 9.084982 31 C 8.911289 10.036699 10.119120 9.086536 7.831713 32 H 7.742696 8.164856 7.888920 7.145823 6.668463 33 H 8.991596 9.939675 9.986793 9.087188 8.046006 34 H 5.048940 5.935825 5.782085 4.673954 3.489126 35 H 6.796907 8.063634 8.385654 7.525518 6.151822 36 H 2.940221 4.261088 5.278055 5.286844 4.287473 37 H 1.085709 2.136300 3.391644 3.876389 3.404625 38 H 2.150768 1.085209 2.157373 3.409764 3.876711 39 H 3.876192 3.410116 2.156783 1.085258 2.151101 40 H 3.397935 3.876245 3.397317 2.146389 1.084722 41 H 8.192493 8.973147 8.595500 7.334582 6.366661 42 H 11.866093 12.850388 12.678647 11.483527 10.378564 43 H 10.999410 12.151572 12.255758 11.218304 9.964430 44 H 7.016458 8.170870 8.491965 7.731123 6.502936 45 H 5.328586 6.429529 6.742347 6.043388 4.859693 46 H 6.422698 7.401104 7.263743 6.095827 4.868780 47 H 6.813602 7.961483 8.092976 7.108800 5.797836 48 H 7.822499 8.915064 8.895516 7.770437 6.493897 26 27 28 29 30 26 C 0.000000 27 C 1.394553 0.000000 28 C 2.409484 1.387776 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444401 2.789293 2.386776 1.391831 0.000000 31 C 1.396453 2.383034 2.728207 2.397155 1.386294 32 H 5.547382 5.460535 6.260136 7.057399 7.125404 33 H 3.000308 3.428229 3.798154 3.820938 3.430422 34 H 3.193610 3.610152 4.997324 5.877623 5.633320 35 H 2.758794 4.045737 5.007448 5.058588 4.098300 36 H 7.272275 8.295866 9.591944 10.016964 9.192660 37 H 8.274340 9.082254 10.454924 11.099975 10.456379 38 H 9.984051 10.556282 11.941885 12.773717 12.313425 39 H 8.093491 8.125516 9.411338 10.547050 10.529497 40 H 5.852719 6.089034 7.434559 8.441222 8.277936 41 H 2.146096 1.082972 2.150296 3.407609 3.872166 42 H 3.910305 3.406907 2.148607 1.084654 2.166185 43 H 3.412351 3.873744 3.385292 2.166368 1.084997 44 H 2.724090 3.956258 4.883252 4.933578 4.008718 45 H 3.452440 4.467291 5.684730 6.103766 5.406209 46 H 3.330024 3.688321 4.793435 5.499545 5.265314 47 H 4.012463 4.753078 5.687602 6.012141 5.443972 48 H 2.666581 3.209267 3.973724 4.293684 3.897954 31 32 33 34 35 31 C 0.000000 32 H 6.421573 0.000000 33 H 2.990279 4.159771 0.000000 34 H 4.430420 4.888689 4.860234 0.000000 35 H 2.817981 7.099241 4.752557 3.499173 0.000000 36 H 7.822260 8.646127 8.506281 5.201060 5.216203 37 H 9.076339 8.205093 9.176127 5.577258 6.812310 38 H 10.968187 8.910342 10.780544 6.957738 8.937236 39 H 9.388399 7.201384 9.357798 4.970804 8.063224 40 H 7.082152 6.331533 7.461449 2.719711 5.603250 41 H 3.370750 5.081211 3.988243 3.169907 4.529563 42 H 3.392124 7.823378 4.583309 6.932408 6.068643 43 H 2.137024 7.935507 3.984552 6.554340 4.568312 44 H 2.780839 5.160697 2.713839 3.632686 2.584719 45 H 4.089285 4.593582 3.805447 2.543484 3.046191 46 H 4.263561 7.274043 6.122560 2.643189 3.063184 47 H 4.440427 8.506751 6.753698 3.897151 2.522361 48 H 3.087798 7.768175 5.614844 3.740332 2.482987 36 37 38 39 40 36 H 0.000000 37 H 2.326709 0.000000 38 H 4.729057 2.465468 0.000000 39 H 6.300920 4.961571 4.303122 0.000000 40 H 4.752942 4.299393 4.961414 2.480664 0.000000 41 H 8.195465 8.745302 10.012520 7.275913 5.403101 42 H 11.085273 12.184538 13.844668 11.523452 9.463278 43 H 9.703003 11.103667 13.066297 11.494634 9.198039 44 H 5.982833 7.017797 8.972870 8.256816 6.075791 45 H 4.760638 5.417695 7.242176 6.630368 4.570300 46 H 5.820675 6.868798 8.433260 6.315399 3.972827 47 H 5.435363 7.015643 8.903239 7.514153 5.114812 48 H 6.733428 8.114911 9.912884 8.025493 5.639331 41 42 43 44 45 41 H 0.000000 42 H 4.292691 0.000000 43 H 4.956669 2.526104 0.000000 44 H 4.443198 5.929264 4.489162 0.000000 45 H 4.542243 7.158957 6.056953 1.774703 0.000000 46 H 3.526490 6.465078 6.100739 4.761295 4.391118 47 H 4.920739 6.937305 6.025630 4.930372 4.837837 48 H 3.563447 5.200198 4.599469 4.427140 4.739153 46 47 48 46 H 0.000000 47 H 1.776939 0.000000 48 H 1.772950 1.774261 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335628 0.0738942 0.0661235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4820646799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4276912359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000051 -0.000023 0.000006 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2246 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3118 1491. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 6 cycles NFock= 6 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 -0.000000298 -0.000006497 -0.000003054 2 9 0.000003775 -0.000003121 -0.000001951 3 9 0.000006298 0.000002119 -0.000000737 4 8 0.000000515 -0.000002768 0.000005158 5 7 -0.000001136 0.000017086 -0.000000025 6 7 0.000004214 -0.000006593 0.000002026 7 7 0.000000819 0.000003496 -0.000002411 8 7 -0.000004564 -0.000002300 -0.000002057 9 7 -0.000000005 0.000004137 -0.000000006 10 6 -0.000012448 0.000003063 0.000006341 11 6 -0.000000575 -0.000006193 0.000002407 12 6 -0.000004739 -0.000009618 0.000000449 13 6 -0.000000469 0.000005680 -0.000002912 14 6 -0.000001427 -0.000005624 0.000002551 15 6 0.000006216 0.000003365 0.000001651 16 6 0.000008720 0.000001230 -0.000005478 17 6 -0.000001708 0.000001600 -0.000000959 18 6 -0.000000362 -0.000003078 -0.000000782 19 6 -0.000000176 -0.000004277 0.000003772 20 6 0.000001337 -0.000001303 0.000001627 21 6 -0.000001510 -0.000001301 -0.000003214 22 6 0.000002740 -0.000001965 -0.000000280 23 6 -0.000003199 0.000004140 -0.000001253 24 6 0.000001299 0.000001299 0.000001302 25 6 -0.000000341 -0.000000080 0.000001006 26 6 -0.000000232 -0.000001160 0.000001690 27 6 0.000003008 0.000001912 -0.000001111 28 6 -0.000003700 0.000001620 0.000006606 29 6 0.000002888 0.000002064 -0.000001534 30 6 0.000002432 -0.000000823 -0.000000563 31 6 -0.000004693 -0.000000578 0.000005431 32 1 -0.000003035 0.000003622 0.000002242 33 1 -0.000002221 0.000002406 0.000001384 34 1 0.000000072 0.000004450 -0.000006975 35 1 -0.000000482 -0.000000031 -0.000003314 36 1 0.000000078 -0.000003544 -0.000001625 37 1 -0.000002034 -0.000002256 -0.000001248 38 1 -0.000001747 -0.000000990 -0.000000451 39 1 0.000000755 0.000001552 0.000001159 40 1 0.000000690 0.000000735 0.000000012 41 1 0.000001698 0.000001625 0.000000371 42 1 0.000001155 0.000001568 0.000000862 43 1 0.000000500 -0.000000599 -0.000000824 44 1 -0.000002406 0.000000354 -0.000000807 45 1 -0.000001188 0.000000302 0.000000989 46 1 0.000000973 -0.000000584 -0.000001466 47 1 0.000001649 -0.000002918 -0.000002051 48 1 0.000002864 -0.000001223 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017086 RMS 0.000003401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008008 RMS 0.000001468 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= -2.09D-08 DEPred=-2.21D-08 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.14D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00291 0.00341 0.00799 0.00983 Eigenvalues --- 0.01136 0.01194 0.01317 0.01619 0.01634 Eigenvalues --- 0.01802 0.01840 0.02041 0.02065 0.02112 Eigenvalues --- 0.02127 0.02135 0.02155 0.02170 0.02171 Eigenvalues --- 0.02185 0.02200 0.02202 0.02205 0.02217 Eigenvalues --- 0.02226 0.02231 0.02243 0.02246 0.02344 Eigenvalues --- 0.02363 0.02423 0.02512 0.02564 0.02704 Eigenvalues --- 0.03180 0.04526 0.04721 0.05107 0.05485 Eigenvalues --- 0.05531 0.05658 0.05688 0.05934 0.06520 Eigenvalues --- 0.07060 0.08237 0.08664 0.09434 0.12493 Eigenvalues --- 0.14647 0.15745 0.15973 0.15989 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16019 0.16028 0.16097 0.16498 0.18098 Eigenvalues --- 0.19029 0.20041 0.20925 0.22030 0.22326 Eigenvalues --- 0.22456 0.22903 0.23367 0.23517 0.23803 Eigenvalues --- 0.23952 0.24200 0.24682 0.24908 0.24974 Eigenvalues --- 0.24992 0.25010 0.25183 0.25513 0.25894 Eigenvalues --- 0.27469 0.28233 0.28913 0.30062 0.30515 Eigenvalues --- 0.30983 0.31804 0.33273 0.34430 0.34482 Eigenvalues --- 0.34555 0.34628 0.34886 0.34987 0.35289 Eigenvalues --- 0.35355 0.35361 0.35392 0.35427 0.35438 Eigenvalues --- 0.35638 0.35887 0.35910 0.35948 0.36158 Eigenvalues --- 0.39585 0.40493 0.41191 0.41628 0.42314 Eigenvalues --- 0.42938 0.43504 0.45369 0.46138 0.46363 Eigenvalues --- 0.46544 0.46801 0.46874 0.47209 0.47622 Eigenvalues --- 0.47807 0.47911 0.48641 0.50673 0.52322 Eigenvalues --- 0.52426 0.53731 0.54298 0.56443 0.59505 Eigenvalues --- 0.63283 0.64172 1.26110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.56202255D-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: 1.38782 -0.25287 -0.08938 -0.04557 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016273 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00001 3.28355 R2 3.24290 -0.00000 -0.00001 0.00000 -0.00001 3.24289 R3 2.56497 -0.00000 -0.00001 -0.00001 -0.00001 2.56495 R4 2.53859 0.00000 -0.00000 0.00001 0.00001 2.53859 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84524 -0.00001 0.00001 -0.00002 -0.00001 1.84523 R7 2.54895 0.00000 -0.00000 0.00001 0.00001 2.54896 R8 2.54475 -0.00000 0.00000 -0.00001 -0.00000 2.54474 R9 2.72113 0.00000 0.00001 0.00001 0.00002 2.72115 R10 2.49683 -0.00000 -0.00000 -0.00000 -0.00001 2.49682 R11 2.56638 0.00000 0.00001 0.00000 0.00001 2.56639 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.46253 -0.00000 0.00000 -0.00000 -0.00000 2.46253 R14 2.60007 0.00000 -0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 0.00000 2.19741 R16 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 -0.00000 0.00000 -0.00000 2.04239 R18 2.93766 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 -0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 -0.00000 0.00000 -0.00000 2.06244 R21 2.95429 -0.00000 0.00004 -0.00002 0.00002 2.95431 R22 2.87279 -0.00001 -0.00001 -0.00002 -0.00002 2.87277 R23 2.89681 -0.00000 -0.00001 -0.00001 -0.00002 2.89679 R24 2.83767 -0.00000 -0.00000 -0.00001 -0.00001 2.83765 R25 2.06646 0.00000 -0.00001 0.00001 0.00000 2.06646 R26 2.06390 -0.00000 -0.00000 -0.00000 -0.00001 2.06389 R27 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 -0.00000 0.00001 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R35 2.61882 0.00000 0.00000 0.00000 0.00001 2.61883 R36 2.05169 0.00000 -0.00000 0.00000 -0.00000 2.05169 R37 2.65028 -0.00000 0.00000 -0.00001 -0.00000 2.65027 R38 2.05075 -0.00000 -0.00000 0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 0.00000 2.62047 R41 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R43 2.63532 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 -0.00000 -0.00001 -0.00001 2.63891 R45 2.62252 -0.00000 -0.00000 -0.00000 -0.00001 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 0.00000 2.62320 R48 2.63018 0.00000 -0.00000 0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00001 2.61972 R51 2.05035 0.00000 -0.00000 0.00000 -0.00000 2.05035 A1 1.56339 0.00000 -0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00001 -0.00002 -0.00001 1.85665 A3 1.91562 0.00000 0.00000 0.00000 0.00001 1.91562 A4 2.10587 -0.00000 -0.00002 -0.00002 -0.00004 2.10583 A5 2.25684 0.00000 0.00002 0.00000 0.00002 2.25687 A6 1.78427 -0.00000 -0.00000 -0.00001 -0.00002 1.78425 A7 1.78389 -0.00000 -0.00001 -0.00001 -0.00002 1.78387 A8 1.96287 0.00000 -0.00001 0.00001 0.00000 1.96287 A9 2.01308 0.00000 0.00001 0.00001 0.00002 2.01310 A10 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12059 A11 2.14949 -0.00000 -0.00000 -0.00001 -0.00002 2.14948 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14373 0.00000 -0.00001 0.00000 -0.00001 2.14372 A14 2.21159 -0.00000 0.00001 -0.00001 0.00000 2.21159 A15 1.94211 -0.00000 -0.00000 -0.00000 -0.00001 1.94210 A16 1.90844 -0.00000 0.00001 -0.00000 0.00000 1.90844 A17 1.86155 -0.00000 -0.00001 -0.00001 -0.00002 1.86153 A18 1.93235 -0.00000 0.00001 -0.00001 0.00000 1.93235 A19 1.91846 0.00000 0.00000 0.00002 0.00002 1.91848 A20 1.89918 -0.00000 -0.00001 0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00001 0.00001 1.91938 A22 1.92979 -0.00000 -0.00002 -0.00000 -0.00002 1.92977 A23 1.87073 -0.00000 0.00000 -0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00002 -0.00001 0.00000 1.91279 A25 1.90058 0.00000 -0.00001 0.00001 -0.00000 1.90057 A26 1.93004 0.00000 0.00000 0.00000 0.00001 1.93005 A27 1.93778 0.00000 -0.00001 0.00000 -0.00001 1.93777 A28 1.91464 -0.00000 -0.00002 -0.00001 -0.00003 1.91461 A29 1.89003 -0.00000 0.00001 -0.00001 -0.00000 1.89003 A30 1.91492 -0.00000 0.00003 -0.00000 0.00003 1.91495 A31 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A32 1.89508 0.00000 -0.00001 0.00002 0.00001 1.89509 A33 1.91863 0.00000 0.00002 0.00000 0.00003 1.91866 A34 1.93165 0.00000 -0.00001 0.00000 -0.00001 1.93164 A35 1.92754 0.00000 -0.00002 0.00001 -0.00001 1.92753 A36 1.89894 -0.00000 0.00000 -0.00001 -0.00000 1.89894 A37 1.89277 -0.00000 0.00000 -0.00000 0.00000 1.89277 A38 1.89351 -0.00000 -0.00000 -0.00000 -0.00001 1.89351 A39 1.98133 -0.00000 0.00000 -0.00001 -0.00000 1.98133 A40 2.15096 -0.00000 -0.00001 -0.00001 -0.00002 2.15094 A41 2.15089 0.00000 0.00001 0.00002 0.00002 2.15091 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11027 0.00000 0.00000 0.00001 0.00001 2.11028 A44 2.24587 -0.00000 -0.00000 -0.00001 -0.00001 2.24586 A45 1.99040 -0.00000 0.00000 -0.00000 0.00000 1.99040 A46 2.08333 0.00000 -0.00000 0.00000 0.00000 2.08333 A47 2.20938 -0.00000 -0.00000 -0.00000 -0.00000 2.20938 A48 2.11662 -0.00000 0.00000 -0.00000 0.00000 2.11662 A49 2.08925 0.00000 -0.00000 0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 0.00000 2.07732 A51 2.10743 0.00000 -0.00000 0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 -0.00000 0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00001 -0.00000 0.00000 2.08974 A57 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 -0.00000 0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00001 -0.00000 0.00001 2.09458 A60 2.09040 -0.00000 -0.00001 0.00000 -0.00001 2.09039 A61 2.09007 -0.00000 0.00001 -0.00000 0.00000 2.09008 A62 2.10271 0.00000 -0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08081 -0.00000 -0.00000 -0.00000 -0.00001 2.08080 A65 2.09565 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09872 0.00000 -0.00000 0.00001 0.00001 2.09873 A67 2.13711 -0.00000 0.00000 -0.00002 -0.00001 2.13710 A68 2.04658 0.00000 -0.00000 0.00001 0.00001 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08595 0.00000 0.00000 0.00001 0.00001 2.08596 A71 2.10291 -0.00000 -0.00000 -0.00000 -0.00001 2.10290 A72 2.07276 -0.00000 0.00000 -0.00000 0.00000 2.07276 A73 2.07672 -0.00000 0.00000 -0.00000 0.00000 2.07672 A74 2.13371 0.00000 -0.00001 0.00000 -0.00000 2.13371 A75 2.06492 -0.00000 0.00001 -0.00000 0.00000 2.06492 A76 2.09726 0.00000 -0.00000 0.00001 0.00000 2.09726 A77 2.12100 -0.00000 -0.00000 -0.00000 -0.00000 2.12100 A78 2.08183 0.00000 -0.00000 0.00000 0.00000 2.08183 A79 2.12083 -0.00000 -0.00000 -0.00000 -0.00001 2.12082 A80 2.08052 -0.00000 0.00001 -0.00000 0.00000 2.08053 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08440 A82 2.05367 0.00000 -0.00000 0.00001 0.00001 2.05368 A83 2.14505 -0.00000 -0.00000 -0.00001 -0.00001 2.14505 A84 3.14018 0.00000 -0.00007 0.00008 0.00001 3.14019 A85 3.14392 -0.00000 0.00014 -0.00028 -0.00014 3.14378 D1 -0.00019 0.00000 -0.00002 0.00013 0.00011 -0.00008 D2 -3.14128 0.00000 -0.00000 0.00009 0.00009 -3.14119 D3 0.00805 -0.00000 0.00002 -0.00013 -0.00010 0.00795 D4 -3.10713 -0.00000 0.00002 -0.00004 -0.00003 -3.10716 D5 1.23312 -0.00000 -0.00001 -0.00001 -0.00001 1.23311 D6 -0.88158 0.00000 -0.00002 0.00000 -0.00001 -0.88159 D7 -2.98652 0.00000 -0.00001 0.00000 -0.00001 -2.98653 D8 0.01037 0.00000 0.00001 0.00013 0.00014 0.01050 D9 3.05571 0.00000 -0.00000 0.00002 0.00002 3.05573 D10 -0.01271 -0.00000 -0.00000 -0.00008 -0.00008 -0.01280 D11 3.13361 -0.00000 0.00001 -0.00004 -0.00003 3.13358 D12 -3.04726 0.00000 0.00001 0.00004 0.00005 -3.04721 D13 0.09906 0.00000 0.00003 0.00008 0.00010 0.09916 D14 -1.57853 0.00000 0.00001 0.00001 0.00002 -1.57851 D15 2.56460 0.00000 0.00000 0.00002 0.00002 2.56462 D16 0.51373 0.00000 0.00001 0.00002 0.00003 0.51376 D17 1.44590 -0.00000 0.00000 -0.00012 -0.00012 1.44578 D18 -0.69415 -0.00000 -0.00001 -0.00011 -0.00012 -0.69427 D19 -2.74502 -0.00000 -0.00000 -0.00011 -0.00011 -2.74513 D20 -0.00509 -0.00000 -0.00001 -0.00014 -0.00016 -0.00525 D21 3.12884 -0.00000 0.00000 -0.00003 -0.00002 3.12882 D22 -0.00217 0.00000 0.00001 0.00010 0.00011 -0.00206 D23 -3.13596 -0.00000 -0.00000 -0.00002 -0.00002 -3.13598 D24 0.00878 -0.00000 -0.00000 -0.00001 -0.00001 0.00877 D25 -3.13777 -0.00000 -0.00002 -0.00005 -0.00007 -3.13784 D26 -0.00782 -0.00000 0.00001 -0.00009 -0.00008 -0.00790 D27 3.13327 -0.00000 -0.00001 -0.00006 -0.00006 3.13321 D28 0.01440 -0.00000 0.00001 -0.00001 -0.00001 0.01440 D29 -3.13937 0.00000 0.00001 0.00002 0.00003 -3.13934 D30 0.91000 -0.00000 -0.00007 -0.00003 -0.00010 0.90990 D31 3.03486 -0.00000 -0.00008 -0.00003 -0.00011 3.03475 D32 -1.13503 -0.00000 -0.00007 -0.00003 -0.00011 -1.13514 D33 3.03622 -0.00000 -0.00006 -0.00004 -0.00010 3.03612 D34 -1.12210 -0.00000 -0.00007 -0.00004 -0.00012 -1.12221 D35 0.99120 -0.00000 -0.00006 -0.00004 -0.00011 0.99109 D36 -1.14818 0.00000 -0.00006 -0.00003 -0.00009 -1.14827 D37 0.97668 0.00000 -0.00007 -0.00003 -0.00010 0.97658 D38 3.08998 0.00000 -0.00006 -0.00003 -0.00010 3.08988 D39 -1.02861 0.00000 0.00001 0.00001 0.00002 -1.02859 D40 1.09085 0.00000 0.00003 0.00000 0.00003 1.09088 D41 -3.12680 0.00000 0.00002 0.00001 0.00003 -3.12677 D42 3.13597 -0.00000 0.00001 0.00001 0.00002 3.13599 D43 -1.02775 -0.00000 0.00003 0.00000 0.00003 -1.02772 D44 1.03779 0.00000 0.00001 0.00001 0.00002 1.03781 D45 1.04058 -0.00000 0.00000 0.00001 0.00001 1.04059 D46 -3.12314 -0.00000 0.00003 -0.00000 0.00003 -3.12312 D47 -1.05761 -0.00000 0.00001 0.00001 0.00002 -1.05759 D48 -0.04200 -0.00000 -0.00003 -0.00001 -0.00004 -0.04204 D49 -3.14028 -0.00000 -0.00002 -0.00000 -0.00002 -3.14031 D50 2.03371 0.00000 -0.00003 -0.00000 -0.00003 2.03368 D51 -1.06458 0.00000 -0.00002 0.00001 -0.00001 -1.06458 D52 -2.14678 -0.00000 -0.00001 -0.00001 -0.00002 -2.14680 D53 1.03812 -0.00000 -0.00000 0.00000 -0.00000 1.03812 D54 1.00157 0.00000 0.00006 0.00004 0.00010 1.00166 D55 3.09971 0.00000 0.00008 0.00003 0.00010 3.09982 D56 -1.08631 0.00000 0.00005 0.00003 0.00008 -1.08623 D57 -1.11773 0.00000 0.00007 0.00005 0.00012 -1.11761 D58 0.98041 0.00000 0.00008 0.00004 0.00013 0.98054 D59 3.07758 0.00000 0.00006 0.00004 0.00011 3.07768 D60 3.08742 -0.00000 0.00006 0.00003 0.00009 3.08751 D61 -1.09762 -0.00000 0.00008 0.00002 0.00010 -1.09753 D62 0.99954 -0.00000 0.00005 0.00002 0.00008 0.99962 D63 2.33764 -0.00000 -0.00011 0.00001 -0.00010 2.33754 D64 -0.80341 -0.00000 -0.00009 -0.00002 -0.00011 -0.80352 D65 -1.81241 -0.00000 -0.00012 0.00001 -0.00011 -1.81251 D66 1.32973 -0.00000 -0.00009 -0.00003 -0.00012 1.32961 D67 0.27523 0.00000 -0.00010 0.00002 -0.00008 0.27515 D68 -2.86581 -0.00000 -0.00008 -0.00001 -0.00010 -2.86591 D69 -0.01423 0.00000 -0.00002 0.00011 0.00009 -0.01414 D70 3.14059 0.00000 -0.00003 0.00007 0.00004 3.14063 D71 3.09834 0.00000 -0.00001 0.00002 0.00000 3.09834 D72 -0.03003 -0.00000 -0.00002 -0.00002 -0.00004 -0.03007 D73 2.85404 -0.00000 -0.00002 -0.00003 -0.00005 2.85399 D74 -0.28638 -0.00000 -0.00001 -0.00004 -0.00005 -0.28643 D75 -0.30141 0.00000 -0.00002 0.00001 -0.00001 -0.30142 D76 2.84136 0.00000 -0.00000 -0.00000 -0.00001 2.84135 D77 3.13024 0.00000 0.00001 0.00000 0.00001 3.13025 D78 -0.03321 0.00000 0.00002 -0.00000 0.00002 -0.03320 D79 -0.01252 0.00000 -0.00000 0.00001 0.00001 -0.01251 D80 3.10721 0.00000 0.00000 0.00001 0.00001 3.10723 D81 -3.13363 -0.00000 -0.00001 0.00000 -0.00001 -3.13365 D82 0.00079 -0.00000 -0.00001 -0.00000 -0.00001 0.00078 D83 0.00911 -0.00000 -0.00000 -0.00001 -0.00001 0.00910 D84 -3.13965 -0.00000 0.00000 -0.00001 -0.00001 -3.13966 D85 0.00693 -0.00000 0.00001 -0.00001 -0.00001 0.00692 D86 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D87 -3.11302 -0.00000 0.00000 -0.00001 -0.00001 -3.11303 D88 0.01796 0.00000 -0.00001 0.00000 -0.00000 0.01796 D89 3.14036 0.00000 -0.00002 0.00002 0.00000 3.14036 D90 0.00219 0.00000 -0.00001 0.00001 -0.00000 0.00219 D91 0.00930 0.00000 -0.00001 0.00001 -0.00000 0.00930 D92 -3.12887 -0.00000 -0.00000 -0.00000 -0.00001 -3.12888 D93 3.13947 -0.00000 0.00001 -0.00001 -0.00000 3.13947 D94 0.00061 0.00000 0.00001 -0.00000 0.00001 0.00062 D95 -0.00555 -0.00000 0.00001 -0.00000 0.00000 -0.00554 D96 3.13878 0.00000 0.00000 0.00001 0.00001 3.13879 D97 -0.00018 0.00000 -0.00000 0.00001 0.00000 -0.00017 D98 -3.13454 0.00000 -0.00001 0.00001 -0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00001 -0.00000 3.13866 D100 0.00430 -0.00000 -0.00000 -0.00001 -0.00001 0.00429 D101 -3.10044 0.00000 0.00001 0.00002 0.00003 -3.10041 D102 0.02993 0.00000 0.00002 0.00001 0.00004 0.02997 D103 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D104 3.13042 0.00000 0.00001 0.00000 0.00002 3.13043 D105 -0.03202 -0.00000 -0.00001 -0.00001 -0.00002 -0.03204 D106 3.09825 -0.00000 -0.00001 -0.00001 -0.00003 3.09822 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13152 D108 -0.00126 -0.00000 -0.00000 -0.00001 -0.00001 -0.00127 D109 3.14064 -0.00000 -0.00000 -0.00001 -0.00001 3.14062 D110 0.00133 -0.00000 -0.00000 0.00000 -0.00000 0.00133 D111 0.01037 -0.00000 -0.00001 -0.00001 -0.00002 0.01035 D112 -3.12893 -0.00000 -0.00001 0.00000 -0.00001 -3.12894 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 -0.00000 0.00001 0.00001 -0.00069 D115 -0.00148 -0.00000 0.00000 -0.00001 -0.00001 -0.00148 D116 3.13861 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D117 0.00026 0.00000 -0.00000 0.00001 0.00001 0.00027 D118 3.14142 0.00000 -0.00001 0.00001 0.00000 3.14142 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 -0.00000 -0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 -0.00000 -0.00001 -0.00001 3.13156 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00959 -0.00000 0.00000 -0.00001 -0.00001 -0.00960 D124 -3.14005 0.00000 0.00001 -0.00000 0.00001 -3.14004 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000769 0.000006 NO RMS Displacement 0.000163 0.000004 NO Predicted change in Energy=-3.225393D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996342 7.972722 6.691815 2 9 0 -2.042510 10.785549 2.824415 3 9 0 2.437524 9.519228 0.032381 4 8 0 1.047492 8.397325 4.476741 5 7 0 1.088693 11.135259 5.110543 6 7 0 2.078728 10.843221 5.978844 7 7 0 2.756126 12.416572 4.498357 8 7 0 -0.525809 7.362355 6.471526 9 7 0 3.815762 4.290031 11.927250 10 6 0 3.051782 11.638968 5.571801 11 6 0 1.512309 12.064711 4.233015 12 6 0 -0.148979 10.399638 5.133783 13 6 0 -0.089740 9.166057 4.189665 14 6 0 -1.387767 8.311777 4.361145 15 6 0 -1.367214 7.088612 3.437418 16 6 0 -1.515325 7.865982 5.789383 17 6 0 -2.201041 7.294390 8.052786 18 6 0 -0.885726 7.039667 7.759716 19 6 0 3.020155 4.760705 11.221825 20 6 0 0.115651 6.462883 8.663399 21 6 0 -0.086659 6.433811 10.050947 22 6 0 0.860688 5.874192 10.893487 23 6 0 2.039632 5.337599 10.355842 24 6 0 2.257481 5.370889 8.971741 25 6 0 1.301107 5.929649 8.137446 26 6 0 0.045808 9.650203 2.755007 27 6 0 1.187267 9.343395 2.014922 28 6 0 1.327422 9.829120 0.722506 29 6 0 0.361904 10.625039 0.121493 30 6 0 -0.782174 10.938241 0.849627 31 6 0 -0.919469 10.450154 2.139875 32 1 0 4.009218 11.663102 6.073785 33 1 0 0.888070 12.447616 3.438150 34 1 0 0.883779 7.976093 5.342316 35 1 0 -2.247619 8.940679 4.114308 36 1 0 -2.738641 7.099868 8.970110 37 1 0 -0.983368 6.870339 10.480038 38 1 0 0.701971 5.856700 11.966884 39 1 0 3.172438 4.956801 8.560441 40 1 0 1.461726 5.952084 7.064916 41 1 0 1.964066 8.734168 2.460180 42 1 0 0.507660 10.988646 -0.889952 43 1 0 -1.569479 11.556277 0.430819 44 1 0 -0.968625 11.062296 4.851974 45 1 0 -0.299181 10.072487 6.164105 46 1 0 -0.480978 6.483512 3.640553 47 1 0 -2.257226 6.472996 3.592280 48 1 0 -1.339940 7.401404 2.390350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733077 5.428602 0.000000 4 O 4.630274 4.240508 4.789905 0.000000 5 N 5.402738 3.892700 5.497147 2.810638 0.000000 6 N 5.874048 5.190217 6.102631 3.049945 1.348852 7 N 7.592757 5.337530 5.333015 4.367407 2.190176 8 N 2.554331 5.226860 7.409186 2.743284 4.323621 9 N 9.347553 12.624290 13.066443 8.946690 10.038005 10 C 7.160698 5.850493 5.962867 3.965423 2.078509 11 C 6.566431 4.032015 4.998082 3.704750 1.346621 12 C 4.052759 3.011240 5.787005 2.423325 1.439970 13 C 4.016608 2.880968 4.877991 1.402376 2.472747 14 C 2.852103 2.984925 5.901609 2.439502 3.829687 15 C 3.745238 3.807774 5.654927 2.936618 5.020575 16 C 1.737581 4.194381 7.176441 2.928035 4.234372 17 C 1.716065 6.288815 9.528540 4.955555 5.850762 18 C 2.542775 6.302934 8.769488 4.044564 5.262160 19 C 8.187568 11.508511 12.173194 7.912810 9.039538 20 C 3.981363 7.578709 9.445994 4.705156 5.949848 21 C 4.703007 8.659431 10.782530 6.017762 6.920452 22 C 6.077380 9.882303 11.564442 6.897516 7.821333 23 C 6.762396 10.152164 11.145321 6.701499 7.875932 24 C 6.290489 9.251924 9.856637 5.552335 7.035829 25 C 4.973134 7.936488 8.936923 4.422048 6.025416 26 C 5.250437 2.378004 3.626313 2.353177 2.973475 27 C 6.422979 3.628573 2.350431 2.641049 3.578179 28 C 7.600908 4.085244 1.343365 4.027739 4.584524 29 C 7.841029 3.621154 2.353499 4.939729 5.067462 30 C 6.915780 2.347669 3.612194 4.791648 4.657722 31 C 5.583120 1.357315 4.071554 3.680215 3.650610 32 H 7.942213 6.924732 6.600377 4.689101 3.120243 33 H 6.760153 3.424534 4.751371 4.184369 2.135282 34 H 4.108101 4.774520 5.743761 0.976452 3.174278 35 H 2.853256 2.260407 6.240786 3.359219 4.115780 36 H 2.453347 7.199890 10.607968 6.017356 6.769721 37 H 4.429215 8.663672 11.308079 6.518869 7.163411 38 H 6.780960 10.742927 12.603912 7.916843 8.661533 39 H 7.116276 9.699071 9.699672 5.747104 7.376797 40 H 4.908824 7.322834 7.945643 3.584612 5.551939 41 H 6.564464 4.515915 2.595128 2.240555 3.681839 42 H 8.880147 4.510114 2.595046 5.983958 6.030343 43 H 7.353766 2.558726 4.512692 5.761684 5.398422 44 H 4.128211 2.311020 6.100113 3.362677 2.074787 45 H 3.458638 3.834213 6.737483 2.732562 2.040997 46 H 4.225518 4.648870 5.545460 2.588072 5.124792 47 H 3.521731 4.385640 6.632728 3.925109 5.936076 48 H 4.644639 3.483455 4.930966 3.323360 5.219136 6 7 8 9 10 6 N 0.000000 7 N 2.264099 0.000000 8 N 4.375247 6.341105 0.000000 9 N 9.019153 11.061282 7.619274 0.000000 10 C 1.321261 1.358073 5.647839 9.745885 0.000000 11 C 2.204719 1.319582 5.592586 11.178229 2.084127 12 C 2.423546 3.593248 3.340157 9.959802 3.460155 13 C 3.273575 4.331293 2.941154 9.944787 4.230219 14 C 4.587129 5.834383 2.469430 10.024824 5.678511 15 C 5.694774 6.820167 3.160492 10.333080 6.692447 16 C 4.670874 6.373376 1.303112 8.881516 5.928004 17 C 5.933959 7.965188 2.304648 7.761414 7.254157 18 C 5.140674 7.267095 1.375900 6.858048 6.437742 19 C 8.085304 10.192499 6.473622 1.162819 8.901364 20 C 5.499807 7.730854 2.454552 5.391181 6.706020 21 C 6.380739 8.643270 3.723883 4.831686 7.550246 22 C 7.094265 9.343079 4.867313 3.508660 8.145789 23 C 7.033599 9.216038 5.076321 2.592558 7.976136 24 C 6.239857 8.360710 4.238362 3.511627 7.174910 25 C 5.422864 7.578933 2.857543 4.834713 6.499517 26 C 3.993642 4.247104 4.401536 11.272712 4.574428 27 C 4.330919 4.251257 5.169185 11.432398 4.625739 28 C 5.405733 4.795118 6.524618 12.744396 5.455697 29 C 6.107671 5.300833 7.194169 13.836089 6.161928 30 C 5.873896 5.293229 6.667716 13.713258 6.122840 31 C 4.886856 4.789493 5.334105 12.496488 5.381657 32 H 2.099526 2.149402 6.262675 9.416085 1.081321 33 H 3.232162 2.148171 6.087718 12.131875 3.144524 34 H 3.170725 4.892424 1.907545 8.095982 4.262577 35 H 5.080693 6.104654 3.318466 10.928640 6.122802 36 H 6.794661 8.857561 3.347902 7.720108 8.104377 37 H 6.739509 8.973574 4.064432 5.637735 7.944372 38 H 7.913121 10.150388 5.828670 3.485931 8.936069 39 H 6.520030 8.504236 4.881320 3.491970 7.321058 40 H 5.048115 7.074765 2.508240 5.652097 6.090839 41 H 4.103931 4.282713 4.916528 10.620948 4.393538 42 H 7.047677 6.010694 8.270998 14.835621 6.974935 43 H 6.678206 5.999653 7.427542 14.627613 6.913218 44 H 3.256407 3.979055 4.063078 10.900159 4.124848 45 H 2.506552 4.195754 2.736912 9.142395 3.746150 46 H 5.570168 6.812920 2.964589 9.588675 6.541318 47 H 6.602655 7.828204 3.475460 10.541264 7.667551 48 H 6.034127 6.809799 4.161771 11.278934 6.882282 11 12 13 14 15 11 C 0.000000 12 C 2.518677 0.000000 13 C 3.312195 1.554539 0.000000 14 C 4.744615 2.547691 1.563353 0.000000 15 C 5.803980 3.914670 2.552173 1.532914 0.000000 16 C 5.405384 2.952308 2.506309 1.501622 2.481528 17 C 7.150915 4.730126 4.783767 3.914678 4.694596 18 C 6.590847 4.327554 4.230886 3.663413 4.349309 19 C 10.220840 8.882861 8.861706 8.894314 9.233913 20 C 7.277323 5.293982 5.231025 4.918136 5.468208 21 C 8.253004 6.317449 6.466823 6.131353 6.768113 22 C 9.116415 7.394138 7.528673 7.325903 7.875997 23 C 9.111593 7.595008 7.563931 7.518589 7.908049 24 C 8.235173 6.768256 6.540719 6.572234 6.835036 25 C 7.275175 5.577234 5.290913 5.212008 5.527512 26 C 3.188256 2.501634 1.520202 2.534996 3.004008 27 C 3.525784 3.553660 2.528182 3.633153 3.692278 28 C 4.166020 4.686643 3.803840 4.786887 4.705550 29 C 4.505629 5.043299 4.345415 5.136845 5.146991 30 C 4.240389 4.364061 3.843951 4.426716 4.675315 31 C 3.591876 3.091875 2.557146 3.118653 3.630985 32 H 3.127984 4.446409 5.156220 6.579663 7.535410 33 H 1.080787 2.853920 3.505641 4.810043 5.814226 34 H 4.282803 2.642659 1.921551 2.497059 3.079484 35 H 4.889859 2.751759 2.170925 1.093523 2.159501 36 H 8.072194 5.684385 5.842814 4.953397 5.700142 37 H 8.499130 6.460232 6.755567 6.299376 7.056449 38 H 9.950316 8.249464 8.489039 8.260852 8.862895 39 H 8.485578 7.238665 6.889363 7.048788 7.169269 40 H 6.736945 5.109244 4.582983 4.582372 4.738495 41 H 3.799940 3.793008 2.719516 3.876450 3.841910 42 H 5.330293 6.087979 5.429662 6.191308 6.119767 43 H 4.920631 5.047129 4.693794 5.099732 5.388931 44 H 2.746448 1.091032 2.192445 2.825234 4.236744 45 H 3.313542 1.091399 2.182635 2.745139 4.180793 46 H 5.956004 4.204284 2.765979 2.164272 1.092165 47 H 6.774010 4.715873 3.508196 2.174449 1.093201 48 H 5.768637 4.234881 2.813278 2.171428 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728179 6.612356 5.695241 0.000000 20 C 3.590088 2.536003 1.466996 4.228369 0.000000 21 C 4.717322 3.033786 2.501062 3.717866 1.402521 22 C 5.971979 4.411431 3.772110 2.451726 2.423826 23 C 6.315298 5.207341 4.265516 1.429741 2.798631 24 C 5.530548 4.941938 3.759465 2.452931 2.423833 25 C 4.146694 3.759617 2.481342 3.719536 1.402238 26 C 3.850717 6.218091 5.720994 10.219635 6.713641 27 C 4.871685 7.220447 6.527414 10.446415 7.324476 28 C 6.132567 8.521028 7.886787 11.780912 8.709634 29 C 6.577337 8.975930 8.529591 12.832540 9.505174 30 C 5.863231 8.196117 7.934667 12.657099 9.049306 31 C 4.511308 6.823766 6.573825 11.418068 7.715320 32 H 6.709663 7.846617 6.941109 8.667390 6.993443 33 H 5.682954 7.575830 7.146202 11.145402 7.982285 34 H 2.442886 4.162628 3.138768 7.033594 3.729533 35 H 2.120638 4.268963 4.331004 9.784601 5.693745 36 H 3.492915 1.080897 2.214040 6.611024 2.940545 37 H 4.824575 2.748472 2.727335 4.585739 2.161953 38 H 6.864046 5.080806 4.649780 2.670261 3.409435 39 H 6.173914 5.881862 4.631219 2.672940 3.409228 40 H 3.762023 4.024118 2.678827 4.596518 2.151275 41 H 4.893210 7.120275 6.251218 9.678334 6.859686 42 H 7.645719 10.047743 9.610032 13.849008 10.578407 43 H 6.506567 8.755394 8.635972 13.553241 9.826377 44 H 3.375506 5.095210 4.964210 9.807926 6.071014 45 H 2.547173 3.860312 3.476782 8.050686 4.409965 46 H 2.756551 4.804575 4.176199 8.526528 5.058199 47 H 2.705197 4.535852 4.423760 9.433592 5.598830 48 H 3.435116 5.728536 5.400672 10.196993 6.507742 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402464 0.000000 24 C 2.790964 2.428467 1.401535 0.000000 25 C 2.416932 2.791560 2.411892 1.386692 0.000000 26 C 7.974552 9.008726 8.963626 7.864593 6.662503 27 C 8.640965 9.537869 9.292141 8.082296 7.010843 28 C 10.027341 10.922827 10.652801 9.422883 8.377822 29 C 10.787106 11.783683 11.641034 10.465477 9.337253 30 C 10.268297 11.367617 11.388499 10.305516 9.085062 31 C 8.911209 10.036638 10.119121 9.086602 7.831780 32 H 7.742061 8.164206 7.888426 7.145536 6.668212 33 H 8.991386 9.939452 9.986636 9.087133 8.045985 34 H 5.048920 5.935825 5.782135 4.674064 3.489247 35 H 6.796898 8.063633 8.385669 7.525556 6.151861 36 H 2.940213 4.261083 5.278043 5.286834 4.287459 37 H 1.085709 2.136303 3.391644 3.876392 3.404624 38 H 2.150769 1.085209 2.157373 3.409766 3.876710 39 H 3.876194 3.410117 2.156785 1.085257 2.151102 40 H 3.397932 3.876245 3.397317 2.146392 1.084722 41 H 8.192488 8.973158 8.595572 7.334723 6.366803 42 H 11.866044 12.850358 12.678689 11.483643 10.378676 43 H 10.999331 12.151511 12.255763 11.218378 9.964502 44 H 7.016414 8.170844 8.492016 7.731259 6.503082 45 H 5.328477 6.429466 6.742393 6.043539 4.859846 46 H 6.422703 7.401108 7.263725 6.095791 4.868741 47 H 6.813757 7.961632 8.093077 7.108856 5.797887 48 H 7.822513 8.915070 8.895496 7.770402 6.493866 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409483 1.387772 0.000000 29 C 2.825883 2.430824 1.388138 0.000000 30 C 2.444395 2.789291 2.386777 1.391829 0.000000 31 C 1.396448 2.383037 2.728212 2.397158 1.386297 32 H 5.547492 5.460661 6.260328 7.057638 7.125636 33 H 3.000268 3.428015 3.797930 3.820844 3.430507 34 H 3.193589 3.610149 4.997317 5.877607 5.633292 35 H 2.758792 4.045744 5.007452 5.058582 4.098283 36 H 7.272199 8.295831 9.591907 10.016897 9.192558 37 H 8.274235 9.082173 10.454835 11.099864 10.456248 38 H 9.983982 10.556235 11.941832 12.773644 12.313332 39 H 8.093633 8.125696 9.411525 10.547221 10.529636 40 H 5.852882 6.089233 7.434757 8.441400 8.278083 41 H 2.146103 1.082973 2.150291 3.407605 3.872164 42 H 3.910302 3.406906 2.148611 1.084655 2.166182 43 H 3.412348 3.873742 3.385290 2.166363 1.084997 44 H 2.724032 3.956179 4.883141 4.933452 4.008608 45 H 3.452433 4.467306 5.684723 6.103729 5.406153 46 H 3.330110 3.688448 4.793579 5.499679 5.265415 47 H 4.012436 4.753081 5.687608 6.012126 5.443926 48 H 2.666528 3.209213 3.973705 4.293693 3.897967 31 32 33 34 35 31 C 0.000000 32 H 6.421748 0.000000 33 H 2.990413 4.159760 0.000000 34 H 4.430385 4.888503 4.860081 0.000000 35 H 2.817957 7.099236 4.752719 3.499155 0.000000 36 H 7.822142 8.645543 8.506117 5.201018 5.216177 37 H 9.076204 8.204362 9.175864 5.577196 6.812280 38 H 10.968089 8.909591 10.780265 6.957714 8.937223 39 H 9.388519 7.201259 9.357805 4.970957 8.063275 40 H 7.082284 6.331491 7.461531 2.719923 5.603305 41 H 3.370754 5.081284 3.987968 3.169922 4.529578 42 H 3.392127 7.823646 4.583205 6.932395 6.068637 43 H 2.137030 7.935763 3.984730 6.554311 4.568295 44 H 2.780757 5.160689 2.713913 3.632697 2.584808 45 H 4.089232 4.593529 3.805474 2.543541 3.046156 46 H 4.263632 7.273970 6.122564 2.643172 3.063191 47 H 4.440367 8.506668 6.753719 3.897158 2.522314 48 H 3.087784 7.768092 5.614817 3.740227 2.482999 36 37 38 39 40 36 H 0.000000 37 H 2.326704 0.000000 38 H 4.729052 2.465470 0.000000 39 H 6.300907 4.961573 4.303124 0.000000 40 H 4.752921 4.299388 4.961413 2.480669 0.000000 41 H 8.195461 8.745247 10.012498 7.276114 5.403325 42 H 11.085210 12.184428 13.844596 11.523633 9.463462 43 H 9.702887 11.103529 13.066195 11.494765 9.198175 44 H 5.982712 7.017680 8.972796 8.257009 6.076017 45 H 4.760367 5.417485 7.242058 6.630596 4.570555 46 H 5.820749 6.868813 8.433270 6.315346 3.972754 47 H 5.435604 7.015826 8.903407 7.514168 5.114798 48 H 6.733538 8.114939 9.912896 8.025438 5.639275 41 42 43 44 45 41 H 0.000000 42 H 4.292689 0.000000 43 H 4.956667 2.526093 0.000000 44 H 4.443145 5.929127 4.489059 0.000000 45 H 4.542295 7.158915 6.056886 1.774702 0.000000 46 H 3.526609 6.465223 6.100834 4.761366 4.391140 47 H 4.920758 6.937297 6.025577 4.930416 4.837827 48 H 3.563368 5.200222 4.599502 4.427143 4.739103 46 47 48 46 H 0.000000 47 H 1.776935 0.000000 48 H 1.772949 1.774258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335670 0.0738950 0.0661240 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4912606295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4368869097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000129 0.000031 -0.000046 Rot= 1.000000 -0.000002 0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1093 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2577 476. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001237 0.000002318 -0.000000324 2 9 -0.000000265 -0.000001289 -0.000001901 3 9 0.000003696 0.000002507 0.000000483 4 8 0.000000524 0.000000870 0.000003972 5 7 -0.000004590 -0.000001008 -0.000004773 6 7 -0.000003533 0.000013999 0.000009503 7 7 -0.000004135 0.000005476 0.000008876 8 7 -0.000001598 0.000002075 -0.000001461 9 7 -0.000003433 0.000000338 -0.000000958 10 6 0.000005592 -0.000008070 -0.000005301 11 6 -0.000006652 -0.000001977 0.000003250 12 6 -0.000000706 -0.000004477 -0.000002145 13 6 -0.000003611 -0.000000160 -0.000001065 14 6 0.000005423 0.000000126 0.000001370 15 6 0.000001126 -0.000000031 -0.000000934 16 6 -0.000001107 -0.000008542 -0.000003484 17 6 -0.000002027 -0.000006998 -0.000003257 18 6 0.000001205 0.000001088 0.000000041 19 6 0.000005275 0.000003597 0.000004532 20 6 0.000000608 -0.000000749 0.000000223 21 6 -0.000000125 -0.000001953 -0.000001441 22 6 -0.000001003 -0.000000734 -0.000002452 23 6 -0.000002378 -0.000000940 -0.000000491 24 6 -0.000001686 0.000001632 0.000000724 25 6 0.000000562 0.000000481 0.000000589 26 6 0.000002638 -0.000000730 -0.000000760 27 6 0.000002518 0.000000322 0.000000855 28 6 -0.000002368 0.000002884 0.000002977 29 6 0.000003973 0.000001006 -0.000001713 30 6 0.000001107 -0.000000671 0.000001066 31 6 -0.000001123 0.000001733 -0.000000662 32 1 -0.000002339 0.000003454 0.000002963 33 1 -0.000001903 0.000001748 0.000000355 34 1 0.000002428 0.000000468 -0.000002264 35 1 0.000000046 -0.000001011 -0.000001775 36 1 -0.000000686 -0.000003938 -0.000002296 37 1 -0.000001840 -0.000001877 -0.000000877 38 1 -0.000001546 -0.000001177 0.000000078 39 1 0.000001438 0.000001429 0.000001137 40 1 0.000001153 0.000000990 -0.000000181 41 1 0.000001312 0.000002488 0.000001084 42 1 0.000001398 0.000001326 0.000001124 43 1 -0.000000094 -0.000000470 -0.000000538 44 1 -0.000001950 -0.000000361 -0.000000323 45 1 -0.000001076 -0.000000471 0.000000935 46 1 0.000002817 -0.000000117 -0.000000736 47 1 0.000002668 -0.000002738 -0.000002011 48 1 0.000003030 -0.000001865 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013999 RMS 0.000002955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006804 RMS 0.000001302 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= -2.79D-10 DEPred=-3.23D-09 R= 8.66D-02 Trust test= 8.66D-02 RLast= 6.94D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00271 0.00341 0.00770 0.00962 Eigenvalues --- 0.01112 0.01204 0.01324 0.01561 0.01628 Eigenvalues --- 0.01806 0.01854 0.02034 0.02065 0.02107 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02171 Eigenvalues --- 0.02183 0.02200 0.02204 0.02206 0.02217 Eigenvalues --- 0.02227 0.02237 0.02243 0.02245 0.02336 Eigenvalues --- 0.02371 0.02420 0.02513 0.02631 0.03179 Eigenvalues --- 0.04518 0.04716 0.04920 0.05203 0.05491 Eigenvalues --- 0.05578 0.05650 0.05753 0.05905 0.06335 Eigenvalues --- 0.07122 0.08229 0.08674 0.09350 0.12432 Eigenvalues --- 0.14827 0.15722 0.15963 0.15976 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16022 0.16068 0.16096 0.16518 0.18119 Eigenvalues --- 0.19126 0.20235 0.21119 0.22025 0.22296 Eigenvalues --- 0.22513 0.22907 0.23406 0.23511 0.23801 Eigenvalues --- 0.23963 0.24055 0.24680 0.24949 0.24978 Eigenvalues --- 0.25005 0.25034 0.25264 0.25645 0.25897 Eigenvalues --- 0.27478 0.28175 0.28854 0.30091 0.30358 Eigenvalues --- 0.30865 0.31776 0.33285 0.34424 0.34482 Eigenvalues --- 0.34553 0.34613 0.34854 0.34978 0.35290 Eigenvalues --- 0.35357 0.35360 0.35395 0.35427 0.35441 Eigenvalues --- 0.35640 0.35886 0.35910 0.35956 0.36156 Eigenvalues --- 0.39254 0.40578 0.41207 0.41618 0.42313 Eigenvalues --- 0.42942 0.43565 0.45371 0.46112 0.46354 Eigenvalues --- 0.46535 0.46796 0.46872 0.47241 0.47624 Eigenvalues --- 0.47838 0.47914 0.48615 0.50812 0.52328 Eigenvalues --- 0.52541 0.53412 0.54232 0.56163 0.59418 Eigenvalues --- 0.63448 0.64533 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.46347281D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80305 0.19695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 -0.00000 0.00000 0.00000 3.28355 R2 3.24289 0.00000 0.00000 -0.00000 0.00000 3.24289 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53859 0.00000 -0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84523 -0.00000 0.00000 -0.00001 -0.00000 1.84522 R7 2.54896 0.00000 -0.00000 0.00001 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 -0.00000 0.00001 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56639 -0.00000 -0.00000 0.00000 -0.00000 2.56639 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46253 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 -0.00000 0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 -0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 -0.00000 0.00000 0.00000 2.06175 R20 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95431 -0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00001 -0.00000 2.83765 R25 2.06646 0.00000 -0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 -0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 -0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 -0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 -0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 -0.00000 0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 -0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 -0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 -0.00000 0.00000 0.00000 1.56339 A2 1.85665 0.00000 0.00000 0.00001 0.00001 1.85666 A3 1.91562 -0.00000 -0.00000 -0.00000 -0.00000 1.91562 A4 2.10583 0.00000 0.00001 -0.00001 0.00000 2.10584 A5 2.25687 -0.00000 -0.00000 0.00000 -0.00000 2.25686 A6 1.78425 0.00000 0.00000 -0.00000 0.00000 1.78425 A7 1.78387 0.00000 0.00000 -0.00000 0.00000 1.78387 A8 1.96287 0.00000 -0.00000 0.00000 0.00000 1.96287 A9 2.01310 -0.00000 -0.00000 0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 -0.00000 0.00000 0.00000 1.92786 A13 2.14372 0.00000 0.00000 0.00000 0.00000 2.14373 A14 2.21159 -0.00000 -0.00000 -0.00000 -0.00000 2.21159 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 -0.00000 -0.00000 -0.00000 1.90844 A17 1.86153 -0.00000 0.00000 -0.00001 -0.00000 1.86153 A18 1.93235 -0.00000 -0.00000 -0.00000 -0.00000 1.93234 A19 1.91848 0.00000 -0.00000 0.00001 0.00001 1.91849 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91938 -0.00000 -0.00000 -0.00000 -0.00001 1.91937 A22 1.92977 0.00000 0.00000 0.00001 0.00001 1.92978 A23 1.87073 -0.00000 -0.00000 -0.00000 -0.00000 1.87073 A24 1.91279 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A25 1.90057 0.00000 0.00000 0.00000 0.00000 1.90058 A26 1.93005 0.00000 -0.00000 0.00000 0.00000 1.93005 A27 1.93777 0.00000 0.00000 0.00000 0.00001 1.93778 A28 1.91461 0.00000 0.00001 -0.00000 0.00000 1.91461 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91495 -0.00000 -0.00001 0.00000 -0.00001 1.91494 A31 1.91073 0.00000 -0.00000 0.00000 -0.00000 1.91073 A32 1.89509 0.00000 -0.00000 0.00000 0.00000 1.89509 A33 1.91866 -0.00000 -0.00001 0.00000 -0.00000 1.91865 A34 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92753 0.00000 0.00000 0.00001 0.00001 1.92754 A36 1.89894 -0.00000 0.00000 -0.00001 -0.00000 1.89893 A37 1.89277 -0.00000 -0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.15091 -0.00000 -0.00000 0.00000 -0.00000 2.15091 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 -0.00000 0.00000 0.00000 2.11029 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99040 -0.00000 -0.00000 -0.00000 -0.00000 1.99040 A46 2.08333 -0.00000 -0.00000 -0.00000 -0.00000 2.08333 A47 2.20938 0.00000 0.00000 0.00000 0.00000 2.20938 A48 2.11662 0.00000 -0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 -0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 -0.00000 0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 -0.00000 0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 0.00000 2.09572 A59 2.09458 -0.00000 -0.00000 -0.00000 -0.00000 2.09458 A60 2.09039 0.00000 0.00000 -0.00000 0.00000 2.09039 A61 2.09008 -0.00000 -0.00000 -0.00000 -0.00000 2.09008 A62 2.10271 0.00000 -0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 -0.00000 0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 -0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 -0.00000 0.00000 2.13710 A68 2.04659 -0.00000 -0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 -0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 0.00000 2.10290 A72 2.07276 -0.00000 -0.00000 -0.00000 -0.00000 2.07276 A73 2.07672 -0.00000 -0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 A76 2.09726 0.00000 -0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08183 0.00000 -0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08053 -0.00000 -0.00000 -0.00000 -0.00000 2.08053 A81 2.08440 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 -0.00000 0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 -0.00000 0.00001 0.00000 3.14019 A85 3.14378 0.00000 0.00003 0.00007 0.00010 3.14388 D1 -0.00008 -0.00000 -0.00002 -0.00004 -0.00006 -0.00014 D2 -3.14119 -0.00000 -0.00002 0.00001 -0.00001 -3.14120 D3 0.00795 0.00000 0.00002 0.00004 0.00006 0.00800 D4 -3.10716 0.00000 0.00001 0.00002 0.00002 -3.10714 D5 1.23311 -0.00000 0.00000 0.00001 0.00001 1.23312 D6 -0.88159 0.00000 0.00000 0.00001 0.00001 -0.88158 D7 -2.98653 0.00000 0.00000 0.00000 0.00001 -2.98652 D8 0.01050 -0.00001 -0.00003 -0.00005 -0.00008 0.01042 D9 3.05573 -0.00000 -0.00000 -0.00008 -0.00008 3.05565 D10 -0.01280 0.00000 0.00002 0.00001 0.00003 -0.01277 D11 3.13358 0.00000 0.00001 0.00002 0.00003 3.13361 D12 -3.04721 0.00000 -0.00001 0.00004 0.00003 -3.04718 D13 0.09916 0.00000 -0.00002 0.00005 0.00003 0.09919 D14 -1.57851 -0.00000 -0.00000 -0.00002 -0.00002 -1.57853 D15 2.56462 -0.00000 -0.00000 -0.00001 -0.00002 2.56460 D16 0.51376 -0.00000 -0.00001 -0.00001 -0.00001 0.51374 D17 1.44578 -0.00000 0.00002 -0.00005 -0.00003 1.44576 D18 -0.69427 -0.00000 0.00002 -0.00004 -0.00002 -0.69429 D19 -2.74513 0.00000 0.00002 -0.00004 -0.00002 -2.74515 D20 -0.00525 0.00001 0.00003 0.00008 0.00011 -0.00514 D21 3.12882 0.00000 0.00000 -0.00000 0.00000 3.12882 D22 -0.00206 -0.00001 -0.00002 -0.00007 -0.00009 -0.00215 D23 -3.13598 0.00000 0.00000 0.00001 0.00001 -3.13597 D24 0.00877 0.00000 0.00000 0.00003 0.00003 0.00880 D25 -3.13784 0.00000 0.00001 0.00002 0.00003 -3.13780 D26 -0.00790 0.00000 0.00002 0.00003 0.00004 -0.00786 D27 3.13321 0.00000 0.00001 -0.00002 -0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00001 0.01440 D29 -3.13934 -0.00000 -0.00001 -0.00001 -0.00002 -3.13936 D30 0.90990 -0.00000 0.00002 0.00001 0.00003 0.90993 D31 3.03475 0.00000 0.00002 0.00001 0.00004 3.03478 D32 -1.13514 0.00000 0.00002 0.00002 0.00004 -1.13510 D33 3.03612 -0.00000 0.00002 0.00000 0.00002 3.03615 D34 -1.12221 0.00000 0.00002 0.00001 0.00003 -1.12218 D35 0.99109 0.00000 0.00002 0.00001 0.00003 0.99112 D36 -1.14827 -0.00000 0.00002 0.00001 0.00003 -1.14824 D37 0.97658 0.00000 0.00002 0.00001 0.00004 0.97661 D38 3.08988 0.00000 0.00002 0.00002 0.00004 3.08992 D39 -1.02859 0.00000 -0.00000 -0.00000 -0.00001 -1.02860 D40 1.09088 -0.00000 -0.00001 -0.00000 -0.00001 1.09088 D41 -3.12677 -0.00000 -0.00001 -0.00000 -0.00001 -3.12678 D42 3.13599 0.00000 -0.00000 -0.00000 -0.00000 3.13598 D43 -1.02772 -0.00000 -0.00001 0.00000 -0.00000 -1.02773 D44 1.03781 0.00000 -0.00000 0.00000 -0.00000 1.03781 D45 1.04059 0.00000 -0.00000 -0.00000 -0.00000 1.04059 D46 -3.12312 -0.00000 -0.00000 -0.00000 -0.00001 -3.12312 D47 -1.05759 -0.00000 -0.00000 -0.00000 -0.00001 -1.05759 D48 -0.04204 0.00000 0.00001 0.00000 0.00001 -0.04203 D49 -3.14031 0.00000 0.00000 0.00001 0.00001 -3.14030 D50 2.03368 0.00000 0.00001 -0.00000 0.00001 2.03369 D51 -1.06458 0.00000 0.00000 0.00000 0.00000 -1.06458 D52 -2.14680 -0.00000 0.00000 -0.00000 0.00000 -2.14680 D53 1.03812 -0.00000 0.00000 0.00000 0.00000 1.03812 D54 1.00166 0.00000 -0.00002 0.00003 0.00001 1.00167 D55 3.09982 -0.00000 -0.00002 0.00002 0.00000 3.09982 D56 -1.08623 0.00000 -0.00002 0.00002 0.00001 -1.08622 D57 -1.11761 -0.00000 -0.00002 0.00003 0.00000 -1.11761 D58 0.98054 -0.00000 -0.00002 0.00002 -0.00000 0.98054 D59 3.07768 -0.00000 -0.00002 0.00003 0.00000 3.07769 D60 3.08751 0.00000 -0.00002 0.00002 0.00001 3.08751 D61 -1.09753 -0.00000 -0.00002 0.00002 0.00000 -1.09753 D62 0.99962 0.00000 -0.00001 0.00002 0.00001 0.99962 D63 2.33754 -0.00000 0.00002 -0.00007 -0.00005 2.33749 D64 -0.80352 0.00000 0.00002 -0.00002 0.00000 -0.80351 D65 -1.81251 -0.00000 0.00002 -0.00006 -0.00004 -1.81256 D66 1.32961 0.00000 0.00002 -0.00001 0.00001 1.32962 D67 0.27515 -0.00000 0.00002 -0.00006 -0.00004 0.27510 D68 -2.86591 0.00000 0.00002 -0.00001 0.00001 -2.86590 D69 -0.01414 -0.00000 -0.00002 -0.00003 -0.00005 -0.01419 D70 3.14063 -0.00000 -0.00001 -0.00002 -0.00002 3.14061 D71 3.09834 -0.00000 -0.00000 -0.00001 -0.00001 3.09833 D72 -0.03007 0.00000 0.00001 0.00000 0.00001 -0.03006 D73 2.85399 0.00000 0.00001 0.00002 0.00003 2.85402 D74 -0.28643 0.00000 0.00001 0.00001 0.00002 -0.28640 D75 -0.30142 -0.00000 0.00000 0.00000 0.00000 -0.30141 D76 2.84135 -0.00000 0.00000 -0.00000 -0.00000 2.84135 D77 3.13025 -0.00000 -0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 -0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 -0.00000 0.00000 0.00000 -0.01250 D80 3.10723 -0.00000 -0.00000 0.00000 0.00000 3.10723 D81 -3.13365 0.00000 0.00000 0.00000 0.00001 -3.13364 D82 0.00078 0.00000 0.00000 0.00000 0.00001 0.00079 D83 0.00910 0.00000 0.00000 -0.00000 0.00000 0.00910 D84 -3.13966 0.00000 0.00000 -0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D87 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00929 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 -0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 -0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 -0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10041 -0.00000 -0.00001 0.00000 -0.00000 -3.10041 D102 0.02997 -0.00000 -0.00001 0.00001 -0.00000 0.02997 D103 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D104 3.13043 -0.00000 -0.00000 0.00000 -0.00000 3.13043 D105 -0.03204 -0.00000 0.00000 -0.00001 -0.00000 -0.03204 D106 3.09822 0.00000 0.00001 -0.00000 0.00000 3.09822 D107 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01035 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12894 0.00000 0.00000 0.00000 0.00000 -3.12894 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00068 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D118 3.14142 0.00000 -0.00000 0.00001 0.00001 3.14142 D119 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13156 0.00000 0.00000 -0.00000 0.00000 3.13156 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D123 -0.00960 0.00000 0.00000 -0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.125039D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996327 7.972785 6.691845 2 9 0 -2.042500 10.785544 2.824403 3 9 0 2.437557 9.519206 0.032417 4 8 0 1.047506 8.397347 4.476771 5 7 0 1.088664 11.135304 5.110528 6 7 0 2.078719 10.843318 5.978826 7 7 0 2.756068 12.416621 4.498270 8 7 0 -0.525811 7.362366 6.471541 9 7 0 3.815714 4.289887 11.927217 10 6 0 3.051781 11.639006 5.571690 11 6 0 1.512244 12.064745 4.232973 12 6 0 -0.148988 10.399646 5.133797 13 6 0 -0.089735 9.166063 4.189683 14 6 0 -1.387761 8.311782 4.361160 15 6 0 -1.367210 7.088612 3.437439 16 6 0 -1.515326 7.865987 5.789395 17 6 0 -2.201043 7.294395 8.052797 18 6 0 -0.885725 7.039682 7.759732 19 6 0 3.020148 4.760657 11.221811 20 6 0 0.115650 6.462887 8.663409 21 6 0 -0.086664 6.433785 10.050955 22 6 0 0.860679 5.874149 10.893486 23 6 0 2.039626 5.337569 10.355836 24 6 0 2.257479 5.370887 8.971737 25 6 0 1.301108 5.929665 8.137449 26 6 0 0.045822 9.650202 2.755023 27 6 0 1.187286 9.343388 2.014949 28 6 0 1.327449 9.829104 0.722531 29 6 0 0.361938 10.625019 0.121504 30 6 0 -0.782147 10.938223 0.849627 31 6 0 -0.919452 10.450147 2.139879 32 1 0 4.009234 11.663158 6.073641 33 1 0 0.887980 12.447634 3.438119 34 1 0 0.883801 7.976107 5.342341 35 1 0 -2.247611 8.940686 4.114317 36 1 0 -2.738644 7.099865 8.970119 37 1 0 -0.983377 6.870302 10.480052 38 1 0 0.701958 5.856634 11.966882 39 1 0 3.172437 4.956806 8.560432 40 1 0 1.461731 5.952124 7.064920 41 1 0 1.964083 8.734165 2.460218 42 1 0 0.507699 10.988617 -0.889943 43 1 0 -1.569451 11.556253 0.430807 44 1 0 -0.968656 11.062282 4.851995 45 1 0 -0.299160 10.072504 6.164126 46 1 0 -0.480979 6.483509 3.640585 47 1 0 -2.257225 6.472998 3.592300 48 1 0 -1.339926 7.401390 2.390366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733069 5.428601 0.000000 4 O 4.630269 4.240512 4.789895 0.000000 5 N 5.402707 3.892671 5.497135 2.810650 0.000000 6 N 5.874049 5.190199 6.102607 3.049974 1.348854 7 N 7.592726 5.337461 5.332945 4.367402 2.190175 8 N 2.554329 5.226864 7.409171 2.743286 4.323650 9 N 9.347554 12.624320 13.066421 8.946694 10.038117 10 C 7.160694 5.850443 5.962748 3.965390 2.078513 11 C 6.566384 4.031950 4.998064 3.704757 1.346619 12 C 4.052716 3.011246 5.787008 2.423321 1.439971 13 C 4.016591 2.880972 4.877989 1.402377 2.472750 14 C 2.852104 2.984930 5.901605 2.439511 3.829688 15 C 3.745256 3.807773 5.654928 2.936639 5.020584 16 C 1.737581 4.194389 7.176434 2.928042 4.234390 17 C 1.716066 6.288828 9.528530 4.955556 5.850786 18 C 2.542775 6.302942 8.769472 4.044561 5.262187 19 C 8.187572 11.508524 12.173156 7.912799 9.039609 20 C 3.981364 7.578718 9.445970 4.705149 5.949891 21 C 4.703007 8.659455 10.782515 6.017761 6.920513 22 C 6.077381 9.882325 11.564420 6.897512 7.821403 23 C 6.762397 10.152175 11.145287 6.701488 7.875997 24 C 6.290489 9.251921 9.856593 5.552316 7.035878 25 C 4.973134 7.936482 8.936883 4.422029 6.025452 26 C 5.250425 2.378005 3.626312 2.353175 2.973458 27 C 6.422969 3.628574 2.350431 2.641041 3.578170 28 C 7.600899 4.085242 1.343367 4.027730 4.584506 29 C 7.841025 3.621154 2.353498 4.939724 5.067434 30 C 6.915774 2.347668 3.612192 4.791645 4.657687 31 C 5.583111 1.357314 4.071555 3.680215 3.650579 32 H 7.942224 6.924684 6.600234 4.689067 3.120248 33 H 6.760092 3.424456 4.751388 4.184385 2.135283 34 H 4.108110 4.774535 5.743745 0.976450 3.174309 35 H 2.853254 2.260409 6.240785 3.359224 4.115764 36 H 2.453349 7.199908 10.607959 6.017356 6.769749 37 H 4.429216 8.663707 11.308075 6.518875 7.163476 38 H 6.780961 10.742957 12.603896 7.916842 8.661611 39 H 7.116277 9.699061 9.699617 5.747081 7.376841 40 H 4.908823 7.322812 7.945591 3.584580 5.551954 41 H 6.564452 4.515916 2.595127 2.240546 3.681844 42 H 8.880144 4.510114 2.595047 5.983953 6.030314 43 H 7.353762 2.558724 4.512692 5.761682 5.398385 44 H 4.128134 2.311029 6.100139 3.362675 2.074786 45 H 3.458614 3.834242 6.737478 2.732550 2.040998 46 H 4.225531 4.648872 5.545465 2.588098 5.124814 47 H 3.521763 4.385639 6.632731 3.925131 5.936084 48 H 4.644662 3.483461 4.930968 3.323379 5.219143 6 7 8 9 10 6 N 0.000000 7 N 2.264096 0.000000 8 N 4.375313 6.341136 0.000000 9 N 9.019310 11.061460 7.619276 0.000000 10 C 1.321260 1.358073 5.647879 9.746069 0.000000 11 C 2.204718 1.319583 5.592604 11.178362 2.084129 12 C 2.423551 3.593248 3.340153 9.959848 3.460157 13 C 3.273593 4.331275 2.941149 9.944800 4.230191 14 C 4.587156 5.834365 2.469424 10.024819 5.678498 15 C 5.694812 6.820150 3.160485 10.333048 6.692428 16 C 4.670925 6.373387 1.303111 8.881516 5.928029 17 C 5.934018 7.965224 2.304646 7.761414 7.254219 18 C 5.140739 7.267135 1.375900 6.858049 6.437799 19 C 8.085415 10.192620 6.473622 1.162819 8.901491 20 C 5.499891 7.730920 2.454551 5.391182 6.706101 21 C 6.380838 8.643365 3.723885 4.831688 7.550363 22 C 7.094374 9.343191 4.867314 3.508663 8.145920 23 C 7.033705 9.216145 5.076319 2.592559 7.976253 24 C 6.239949 8.360793 4.238357 3.511626 7.174995 25 C 5.422944 7.578993 2.857537 4.834713 6.499581 26 C 3.993633 4.247048 4.401529 11.272718 4.574357 27 C 4.330908 4.251202 5.169173 11.432390 4.625647 28 C 5.405707 4.795039 6.524605 12.744385 5.455585 29 C 6.107636 5.300734 7.194162 13.836087 6.161815 30 C 5.873861 5.293129 6.667711 13.713267 6.122743 31 C 4.886833 4.789413 5.334102 12.496503 5.381581 32 H 2.099528 2.149401 6.262729 9.416311 1.081321 33 H 3.232164 2.148170 6.087725 12.131992 3.144526 34 H 3.170779 4.892443 1.907557 8.095982 4.262578 35 H 5.080702 6.104616 3.318462 10.928643 6.122779 36 H 6.794723 8.857606 3.347900 7.720105 8.104452 37 H 6.739608 8.973673 4.064438 5.637739 7.944498 38 H 7.913236 10.150515 5.828673 3.485935 8.936217 39 H 6.520117 8.504314 4.881313 3.491966 7.321129 40 H 5.048173 7.074795 2.508228 5.652096 6.090864 41 H 4.103934 4.282684 4.916514 10.620933 4.393455 42 H 7.047638 6.010590 8.270990 14.835617 6.974816 43 H 6.678169 5.999550 7.427539 14.627628 6.913126 44 H 3.256407 3.979060 4.063055 10.900197 4.124861 45 H 2.506552 4.195757 2.736918 9.142432 3.746161 46 H 5.570221 6.812923 2.964576 9.588630 6.541308 47 H 6.602697 7.828188 3.475457 10.541224 7.667540 48 H 6.034157 6.809770 4.161766 11.278900 6.882246 11 12 13 14 15 11 C 0.000000 12 C 2.518676 0.000000 13 C 3.312184 1.554538 0.000000 14 C 4.744596 2.547686 1.563353 0.000000 15 C 5.803966 3.914670 2.552178 1.532914 0.000000 16 C 5.405385 2.952307 2.506308 1.501619 2.481521 17 C 7.150929 4.730124 4.783765 3.914676 4.694588 18 C 6.590868 4.327548 4.230880 3.663410 4.349303 19 C 10.220926 8.882879 8.861704 8.894306 9.233890 20 C 7.277366 5.293984 5.231019 4.918130 5.468196 21 C 8.253068 6.317467 6.466828 6.131353 6.768101 22 C 9.116493 7.394158 7.528676 7.325901 7.875980 23 C 9.111667 7.595022 7.563926 7.518581 7.908027 24 C 8.235229 6.768256 6.540704 6.572219 6.835013 25 C 7.275213 5.577226 5.290896 5.211992 5.527493 26 C 3.188220 2.501636 1.520202 2.534995 3.004012 27 C 3.525764 3.553663 2.528180 3.633150 3.692281 28 C 4.165986 4.686646 3.803837 4.786883 4.705550 29 C 4.505574 5.043304 4.345417 5.136847 5.146994 30 C 4.240319 4.364065 3.843951 4.426717 4.675315 31 C 3.591812 3.091878 2.557147 3.118655 3.630987 32 H 3.127986 4.446413 5.156194 6.579656 7.535395 33 H 1.080788 2.853923 3.505636 4.810018 5.814206 34 H 4.282826 2.642667 1.921559 2.497076 3.079504 35 H 4.889819 2.751748 2.170922 1.093524 2.159502 36 H 8.072214 5.684386 5.842813 4.953396 5.700133 37 H 8.499197 6.460257 6.755579 6.299384 7.056443 38 H 9.950405 8.249493 8.489047 8.260853 8.862880 39 H 8.485631 7.238660 6.889343 7.048769 7.169243 40 H 6.736959 5.109218 4.582951 4.582348 4.738474 41 H 3.799945 3.793010 2.719514 3.876447 3.841915 42 H 5.330237 6.087985 5.429662 6.191308 6.119767 43 H 4.920556 5.047134 4.693795 5.099733 5.388928 44 H 2.746449 1.091033 2.192443 2.825212 4.236728 45 H 3.313542 1.091399 2.182640 2.745156 4.180808 46 H 5.956010 4.204288 2.765986 2.164270 1.092165 47 H 6.773993 4.715871 3.508202 2.174451 1.093202 48 H 5.768618 4.234889 2.813289 2.171435 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433088 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612360 5.695243 0.000000 20 C 3.590088 2.536004 1.466996 4.228370 0.000000 21 C 4.717327 3.033790 2.501062 3.717868 1.402520 22 C 5.971982 4.411434 3.772110 2.451727 2.423825 23 C 6.315296 5.207343 4.265516 1.429743 2.798630 24 C 5.530541 4.941937 3.759463 2.452932 2.423831 25 C 4.146686 3.759616 2.481341 3.719538 1.402237 26 C 3.850716 6.218089 5.720988 10.219625 6.713633 27 C 4.871679 7.220440 6.527401 10.446392 7.324459 28 C 6.132560 8.521021 7.886774 11.780885 8.709616 29 C 6.577337 8.975931 8.529586 12.832522 9.505164 30 C 5.863232 8.196122 7.934665 12.657091 9.049302 31 C 4.511310 6.823771 6.573824 11.418066 7.715318 32 H 6.709699 7.846699 6.941186 8.667552 6.993548 33 H 5.682945 7.575829 7.146209 11.145475 7.982315 34 H 2.442906 4.162639 3.138773 7.033581 3.729528 35 H 2.120638 4.268966 4.331004 9.784600 5.693745 36 H 3.492916 1.080896 2.214039 6.611029 2.940546 37 H 4.824586 2.748478 2.727337 4.585741 2.161953 38 H 6.864051 5.080810 4.649780 2.670262 3.409434 39 H 6.173905 5.881862 4.631217 2.672939 3.409227 40 H 3.762008 4.024116 2.678824 4.596520 2.151274 41 H 4.893203 7.120263 6.251202 9.678303 6.859664 42 H 7.645718 10.047744 9.610026 13.848987 10.578396 43 H 6.506570 8.755402 8.635973 13.553239 9.826376 44 H 3.375480 5.095183 4.964184 9.807935 6.070999 45 H 2.547194 3.860327 3.476783 8.050695 4.409968 46 H 2.756539 4.804558 4.176185 8.526494 5.058177 47 H 2.705191 4.535845 4.423758 9.433569 5.598820 48 H 3.435115 5.728534 5.400669 10.196967 6.507731 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402463 0.000000 24 C 2.790962 2.428465 1.401534 0.000000 25 C 2.416931 2.791558 2.411892 1.386691 0.000000 26 C 7.974554 9.008726 8.963615 7.864572 6.662481 27 C 8.640956 9.537856 9.292118 8.082263 7.010811 28 C 10.027332 10.922814 10.652776 9.422847 8.377788 29 C 10.787107 11.783680 11.641018 10.465448 9.337225 30 C 10.268306 11.367622 11.388491 10.305495 9.085041 31 C 8.911220 10.036647 10.119118 9.086587 7.831763 32 H 7.742206 8.164369 7.888576 7.145648 6.668298 33 H 8.991436 9.939514 9.986697 9.087178 8.046012 34 H 5.048921 5.935821 5.782123 4.674043 3.489227 35 H 6.796905 8.063637 8.385667 7.525545 6.151849 36 H 2.940215 4.261086 5.278045 5.286834 4.287459 37 H 1.085709 2.136303 3.391643 3.876390 3.404623 38 H 2.150769 1.085209 2.157372 3.409764 3.876709 39 H 3.876192 3.410115 2.156784 1.085257 2.151102 40 H 3.397930 3.876243 3.397317 2.146393 1.084723 41 H 8.192472 8.973138 8.595543 7.334685 6.366767 42 H 11.866044 12.850353 12.678670 11.483612 10.378647 43 H 10.999345 12.151522 12.255760 11.218361 9.964484 44 H 7.016415 8.170851 8.492018 7.731248 6.503061 45 H 5.328496 6.429483 6.742400 6.043532 4.859833 46 H 6.422679 7.401078 7.263692 6.095758 4.868714 47 H 6.813744 7.961612 8.093055 7.108836 5.797873 48 H 7.822503 8.915054 8.895473 7.770374 6.493844 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409481 1.387771 0.000000 29 C 2.825884 2.430826 1.388138 0.000000 30 C 2.444395 2.789291 2.386775 1.391830 0.000000 31 C 1.396449 2.383038 2.728211 2.397160 1.386297 32 H 5.547419 5.460559 6.260200 7.057510 7.125531 33 H 3.000247 3.428023 3.797928 3.820810 3.430443 34 H 3.193589 3.610138 4.997305 5.877603 5.633293 35 H 2.758791 4.045742 5.007450 5.058585 4.098285 36 H 7.272200 8.295825 9.591901 10.016901 9.192566 37 H 8.274247 9.082175 10.454838 11.099878 10.456269 38 H 9.983988 10.556229 11.941825 12.773649 12.313346 39 H 8.093605 8.125655 9.411480 10.547182 10.529606 40 H 5.852844 6.089187 7.434709 8.441358 8.278046 41 H 2.146103 1.082973 2.150290 3.407606 3.872164 42 H 3.910302 3.406907 2.148612 1.084654 2.166182 43 H 3.412348 3.873742 3.385288 2.166363 1.084997 44 H 2.724046 3.956199 4.883165 4.933480 4.008632 45 H 3.452439 4.467303 5.684721 6.103737 5.406167 46 H 3.330117 3.688456 4.793585 5.499686 5.265418 47 H 4.012441 4.753086 5.687609 6.012130 5.443927 48 H 2.666538 3.209220 3.973708 4.293700 3.897972 31 32 33 34 35 31 C 0.000000 32 H 6.421669 0.000000 33 H 2.990350 4.159761 0.000000 34 H 4.430391 4.888505 4.860106 0.000000 35 H 2.817958 7.099219 4.752668 3.499171 0.000000 36 H 7.822151 8.645640 8.506119 5.201027 5.216182 37 H 9.076226 8.204516 9.175915 5.577206 6.812295 38 H 10.968106 8.909775 10.780338 6.957714 8.937232 39 H 9.388496 7.201355 9.357849 4.970930 8.063259 40 H 7.082251 6.331534 7.461537 2.719888 5.603283 41 H 3.370755 5.081189 3.988000 3.169905 4.529576 42 H 3.392128 7.823507 4.583172 6.932390 6.068639 43 H 2.137029 7.935662 3.984652 6.554316 4.568297 44 H 2.780774 5.160703 2.713916 3.632700 2.584776 45 H 4.089247 4.593543 3.805478 2.543542 3.046175 46 H 4.263637 7.273964 6.122568 2.643189 3.063190 47 H 4.440369 8.506664 6.753692 3.897182 2.522316 48 H 3.087793 7.768057 5.614796 3.740243 2.483009 36 37 38 39 40 36 H 0.000000 37 H 2.326706 0.000000 38 H 4.729055 2.465470 0.000000 39 H 6.300907 4.961572 4.303122 0.000000 40 H 4.752920 4.299387 4.961412 2.480670 0.000000 41 H 8.195450 8.745241 10.012483 7.276068 5.403276 42 H 11.085214 12.184441 13.844600 11.523591 9.463418 43 H 9.702899 11.103555 13.066215 11.494738 9.198140 44 H 5.982688 7.017688 8.972811 8.256996 6.075980 45 H 4.760385 5.417514 7.242084 6.630583 4.570525 46 H 5.820729 6.868794 8.433241 6.315312 3.972728 47 H 5.435593 7.015816 8.903387 7.514147 5.114786 48 H 6.733534 8.114937 9.912882 8.025405 5.639247 41 42 43 44 45 41 H 0.000000 42 H 4.292689 0.000000 43 H 4.956667 2.526093 0.000000 44 H 4.443161 5.929157 4.489083 0.000000 45 H 4.542285 7.158923 6.056905 1.774704 0.000000 46 H 3.526620 6.465227 6.100834 4.761356 4.391151 47 H 4.920764 6.937299 6.025574 4.930393 4.837845 48 H 3.563375 5.200225 4.599504 4.427143 4.739125 46 47 48 46 H 0.000000 47 H 1.776933 0.000000 48 H 1.772947 1.774258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738948 0.0661241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922473024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378734208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000059 0.000012 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1607 1391. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000507 -0.000002625 -0.000001752 2 9 -0.000000554 -0.000001139 -0.000001300 3 9 0.000002943 0.000002663 0.000001028 4 8 0.000000423 0.000000769 0.000001540 5 7 -0.000005377 0.000001764 0.000000847 6 7 -0.000000472 0.000001843 0.000000363 7 7 -0.000001449 -0.000000198 0.000002235 8 7 -0.000000112 -0.000000603 -0.000001233 9 7 -0.000000709 0.000003037 0.000000496 10 6 -0.000001087 0.000004059 0.000003973 11 6 -0.000004804 -0.000000456 0.000002361 12 6 -0.000001043 -0.000000996 -0.000001128 13 6 -0.000001504 -0.000000407 0.000000371 14 6 0.000004383 0.000000209 -0.000000155 15 6 0.000001275 -0.000000607 -0.000001338 16 6 -0.000000267 -0.000002880 -0.000000777 17 6 -0.000000666 -0.000002857 -0.000001870 18 6 0.000000160 -0.000001484 -0.000001110 19 6 0.000000261 -0.000001594 0.000001953 20 6 -0.000000228 -0.000000890 -0.000000528 21 6 -0.000000747 -0.000001703 -0.000000929 22 6 -0.000001236 -0.000000399 -0.000001224 23 6 -0.000000085 0.000001233 0.000000462 24 6 -0.000000509 0.000001479 0.000000432 25 6 0.000000804 0.000000180 0.000000054 26 6 0.000001697 -0.000000415 -0.000000845 27 6 0.000001886 0.000000710 0.000000869 28 6 -0.000000263 0.000002664 0.000001493 29 6 0.000002736 0.000000841 -0.000000616 30 6 0.000000803 -0.000000314 0.000000732 31 6 -0.000000066 0.000000697 -0.000001222 32 1 -0.000002583 0.000003104 0.000002952 33 1 -0.000001818 0.000001526 0.000000932 34 1 0.000000514 0.000000471 -0.000000885 35 1 0.000000571 -0.000001624 -0.000001647 36 1 -0.000000818 -0.000003295 -0.000002121 37 1 -0.000001674 -0.000001997 -0.000001007 38 1 -0.000001541 -0.000001038 -0.000000100 39 1 0.000001382 0.000001650 0.000001071 40 1 0.000001150 0.000000707 0.000000062 41 1 0.000001431 0.000002394 0.000001097 42 1 0.000001637 0.000001399 0.000000892 43 1 0.000000183 -0.000000511 -0.000000413 44 1 -0.000002088 -0.000000621 -0.000000075 45 1 -0.000001281 -0.000000997 0.000000157 46 1 0.000003321 -0.000000354 -0.000000699 47 1 0.000002991 -0.000002095 -0.000001934 48 1 0.000002936 -0.000001303 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005377 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002372 RMS 0.000000520 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= -1.95D-09 DEPred=-2.13D-09 R= 9.19D-01 Trust test= 9.19D-01 RLast= 2.91D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00285 0.00343 0.00741 0.00963 Eigenvalues --- 0.01058 0.01189 0.01333 0.01510 0.01628 Eigenvalues --- 0.01805 0.01856 0.02044 0.02066 0.02107 Eigenvalues --- 0.02127 0.02136 0.02169 0.02170 0.02174 Eigenvalues --- 0.02190 0.02198 0.02204 0.02206 0.02217 Eigenvalues --- 0.02229 0.02235 0.02242 0.02247 0.02337 Eigenvalues --- 0.02357 0.02471 0.02531 0.02688 0.03183 Eigenvalues --- 0.04515 0.04710 0.05125 0.05481 0.05540 Eigenvalues --- 0.05594 0.05660 0.05907 0.06286 0.06638 Eigenvalues --- 0.07225 0.08231 0.08733 0.09378 0.12548 Eigenvalues --- 0.15140 0.15697 0.15824 0.15976 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16020 0.16027 0.16100 0.16498 0.18146 Eigenvalues --- 0.19325 0.20310 0.21226 0.22034 0.22284 Eigenvalues --- 0.22504 0.22915 0.23355 0.23480 0.23796 Eigenvalues --- 0.23867 0.24153 0.24680 0.24927 0.24978 Eigenvalues --- 0.25001 0.25018 0.25271 0.25716 0.25895 Eigenvalues --- 0.27423 0.28222 0.29031 0.30121 0.30538 Eigenvalues --- 0.31496 0.31891 0.33294 0.34418 0.34483 Eigenvalues --- 0.34538 0.34621 0.34784 0.34975 0.35286 Eigenvalues --- 0.35360 0.35364 0.35393 0.35426 0.35432 Eigenvalues --- 0.35641 0.35888 0.35902 0.35957 0.36198 Eigenvalues --- 0.39250 0.40564 0.41146 0.41626 0.42310 Eigenvalues --- 0.42901 0.43695 0.45370 0.46127 0.46205 Eigenvalues --- 0.46530 0.46790 0.46878 0.47316 0.47628 Eigenvalues --- 0.47824 0.47911 0.48679 0.50839 0.51989 Eigenvalues --- 0.52423 0.53209 0.54182 0.55699 0.58949 Eigenvalues --- 0.63595 0.64163 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.69030138D-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= 2.35551461D-03 Quartic linear search produced a step of -0.03400. Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 -0.00000 0.00000 0.00000 3.28355 R2 3.24289 0.00000 -0.00000 0.00000 0.00000 3.24289 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 -0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 -0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 -0.00000 0.00001 0.00001 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 -0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56639 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 -0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 -0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 -0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 R21 2.95431 -0.00000 0.00000 -0.00001 -0.00001 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 -0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 -0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 -0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 -0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 -0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 -0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 -0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 -0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 -0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 -0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 -0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78425 0.00000 -0.00000 0.00001 0.00001 1.78426 A7 1.78387 0.00000 -0.00000 0.00000 0.00000 1.78388 A8 1.96287 0.00000 -0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00001 -0.00001 2.01309 A10 2.12059 0.00000 -0.00000 0.00001 0.00000 2.12060 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 -0.00000 0.00000 0.00000 1.92786 A13 2.14373 0.00000 -0.00000 0.00000 0.00000 2.14373 A14 2.21159 -0.00000 0.00000 -0.00001 -0.00001 2.21158 A15 1.94210 0.00000 -0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86153 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93234 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91849 -0.00000 -0.00000 0.00000 0.00000 1.91849 A20 1.89918 0.00000 -0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 -0.00000 0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90058 0.00000 -0.00000 0.00001 0.00001 1.90058 A26 1.93005 0.00000 -0.00000 0.00000 0.00000 1.93005 A27 1.93778 0.00000 -0.00000 0.00000 0.00000 1.93778 A28 1.91461 0.00000 -0.00000 0.00001 0.00001 1.91462 A29 1.89002 -0.00000 0.00000 -0.00001 -0.00001 1.89002 A30 1.91494 -0.00000 0.00000 -0.00001 -0.00001 1.91494 A31 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 -0.00000 0.00000 0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 0.00000 -0.00000 0.00000 0.00000 1.93164 A35 1.92754 0.00000 -0.00000 0.00001 0.00001 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A41 2.15091 -0.00000 0.00000 -0.00000 -0.00000 2.15091 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11029 0.00000 -0.00000 0.00000 0.00000 2.11029 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20938 0.00000 -0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 -0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 -0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 -0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 -0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 -0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09039 0.00000 -0.00000 0.00000 0.00000 2.09040 A61 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 -0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 -0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 -0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 -0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 -0.00000 0.00000 0.00000 2.10290 A72 2.07276 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 -0.00000 0.00000 0.00000 2.13371 A75 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 -0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08053 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 -0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 -0.00000 0.00000 0.00000 3.14019 A85 3.14388 -0.00000 -0.00000 -0.00002 -0.00002 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00002 -0.00002 -0.00016 D2 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D3 0.00800 0.00000 -0.00000 0.00002 0.00002 0.00802 D4 -3.10714 0.00000 -0.00000 0.00001 0.00001 -3.10713 D5 1.23312 -0.00000 -0.00000 0.00002 0.00002 1.23314 D6 -0.88158 0.00000 -0.00000 0.00002 0.00002 -0.88156 D7 -2.98652 0.00000 -0.00000 0.00002 0.00002 -2.98650 D8 0.01042 0.00000 0.00000 0.00000 0.00001 0.01043 D9 3.05565 -0.00000 0.00000 -0.00002 -0.00002 3.05563 D10 -0.01277 0.00000 -0.00000 0.00001 0.00001 -0.01275 D11 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13360 D12 -3.04718 0.00000 -0.00000 0.00004 0.00004 -3.04714 D13 0.09919 0.00000 -0.00000 0.00002 0.00002 0.09921 D14 -1.57853 0.00000 0.00000 -0.00000 -0.00000 -1.57854 D15 2.56460 -0.00000 0.00000 -0.00001 -0.00001 2.56460 D16 0.51374 -0.00000 0.00000 -0.00001 -0.00000 0.51374 D17 1.44576 -0.00000 0.00000 -0.00003 -0.00003 1.44573 D18 -0.69429 -0.00000 0.00000 -0.00003 -0.00003 -0.69433 D19 -2.74515 -0.00000 0.00000 -0.00003 -0.00003 -2.74518 D20 -0.00514 -0.00000 -0.00000 -0.00002 -0.00002 -0.00516 D21 3.12882 0.00000 -0.00000 0.00000 0.00000 3.12883 D22 -0.00215 0.00000 0.00000 0.00003 0.00003 -0.00212 D23 -3.13597 0.00000 -0.00000 0.00001 0.00001 -3.13596 D24 0.00880 -0.00000 -0.00000 -0.00002 -0.00002 0.00878 D25 -3.13780 -0.00000 -0.00000 -0.00001 -0.00001 -3.13781 D26 -0.00786 0.00000 -0.00000 0.00001 0.00001 -0.00784 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13321 D28 0.01440 -0.00000 -0.00000 0.00000 0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00001 -0.00001 -3.13936 D30 0.90993 0.00000 -0.00000 0.00000 0.00000 0.90993 D31 3.03478 -0.00000 -0.00000 0.00000 0.00000 3.03478 D32 -1.13510 0.00000 -0.00000 0.00001 0.00000 -1.13509 D33 3.03615 0.00000 -0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 -0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 -0.00000 0.00001 0.00000 0.99113 D36 -1.14824 0.00000 -0.00000 0.00001 0.00001 -1.14824 D37 0.97661 -0.00000 -0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 -0.00000 0.00001 0.00001 3.08993 D39 -1.02860 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09088 -0.00000 0.00000 0.00000 0.00000 1.09088 D41 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13598 0.00000 0.00000 0.00001 0.00001 3.13599 D43 -1.02773 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 0.00000 0.00000 0.00001 0.00001 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12312 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 0.00000 -1.05759 D48 -0.04203 -0.00000 -0.00000 0.00001 0.00001 -0.04202 D49 -3.14030 -0.00000 -0.00000 0.00001 0.00001 -3.14029 D50 2.03369 0.00000 -0.00000 0.00001 0.00001 2.03370 D51 -1.06458 0.00000 -0.00000 0.00001 0.00001 -1.06457 D52 -2.14680 0.00000 -0.00000 0.00001 0.00001 -2.14678 D53 1.03812 0.00000 -0.00000 0.00001 0.00001 1.03813 D54 1.00167 0.00000 -0.00000 -0.00000 -0.00000 1.00167 D55 3.09982 -0.00000 -0.00000 -0.00001 -0.00001 3.09981 D56 -1.08622 0.00000 -0.00000 0.00000 0.00000 -1.08622 D57 -1.11761 -0.00000 -0.00000 -0.00001 -0.00001 -1.11762 D58 0.98054 -0.00000 0.00000 -0.00001 -0.00001 0.98052 D59 3.07769 -0.00000 -0.00000 -0.00001 -0.00001 3.07768 D60 3.08751 0.00000 -0.00000 -0.00001 -0.00001 3.08751 D61 -1.09753 -0.00000 -0.00000 -0.00001 -0.00001 -1.09754 D62 0.99962 0.00000 -0.00000 -0.00000 -0.00000 0.99962 D63 2.33749 -0.00000 0.00000 -0.00005 -0.00004 2.33745 D64 -0.80351 -0.00000 -0.00000 -0.00003 -0.00003 -0.80355 D65 -1.81256 -0.00000 0.00000 -0.00004 -0.00004 -1.81260 D66 1.32962 -0.00000 -0.00000 -0.00003 -0.00003 1.32959 D67 0.27510 -0.00000 0.00000 -0.00004 -0.00004 0.27506 D68 -2.86590 -0.00000 -0.00000 -0.00003 -0.00003 -2.86594 D69 -0.01419 -0.00000 0.00000 -0.00002 -0.00001 -0.01421 D70 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03006 0.00000 -0.00000 0.00000 0.00000 -0.03005 D73 2.85402 0.00000 -0.00000 0.00001 0.00001 2.85403 D74 -0.28640 0.00000 -0.00000 0.00002 0.00001 -0.28639 D75 -0.30141 0.00000 -0.00000 0.00001 0.00001 -0.30141 D76 2.84135 0.00000 0.00000 0.00001 0.00001 2.84136 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01250 -0.00000 -0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 -0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 -0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 -0.00000 0.00000 0.00000 0.00910 D84 -3.13966 0.00000 -0.00000 0.00000 0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00929 0.00000 0.00000 0.00000 0.00000 0.00929 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 -0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 -0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 -0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13455 D99 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.10041 -0.00000 0.00000 -0.00000 -0.00000 -3.10041 D102 0.02997 -0.00000 0.00000 -0.00001 -0.00001 0.02996 D103 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03204 0.00000 0.00000 0.00000 0.00000 -0.03204 D106 3.09822 0.00000 -0.00000 0.00000 0.00000 3.09822 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D109 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 -0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12894 0.00000 -0.00000 0.00000 0.00000 -3.12894 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00068 -0.00000 -0.00000 0.00000 0.00000 -0.00068 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 -0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D118 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 0.00000 -0.00000 0.00000 0.00000 0.00135 D121 3.13156 0.00000 -0.00000 0.00000 0.00000 3.13156 D122 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D123 -0.00960 -0.00000 -0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.533374D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996309 7.972850 6.691873 2 9 0 -2.042499 10.785554 2.824378 3 9 0 2.437564 9.519168 0.032424 4 8 0 1.047518 8.397388 4.476792 5 7 0 1.088637 11.135353 5.110526 6 7 0 2.078698 10.843393 5.978831 7 7 0 2.756046 12.416641 4.498225 8 7 0 -0.525809 7.362371 6.471553 9 7 0 3.815708 4.289817 11.927188 10 6 0 3.051758 11.639074 5.571679 11 6 0 1.512215 12.064768 4.232947 12 6 0 -0.149005 10.399675 5.133797 13 6 0 -0.089733 9.166087 4.189693 14 6 0 -1.387745 8.311792 4.361174 15 6 0 -1.367177 7.088609 3.437471 16 6 0 -1.515318 7.866007 5.789411 17 6 0 -2.201036 7.294428 8.052816 18 6 0 -0.885723 7.039694 7.759746 19 6 0 3.020134 4.760583 11.221789 20 6 0 0.115647 6.462876 8.663414 21 6 0 -0.086664 6.433761 10.050960 22 6 0 0.860676 5.874105 10.893482 23 6 0 2.039614 5.337515 10.355823 24 6 0 2.257462 5.370847 8.971724 25 6 0 1.301096 5.929646 8.137445 26 6 0 0.045826 9.650208 2.755025 27 6 0 1.187291 9.343383 2.014958 28 6 0 1.327455 9.829078 0.722533 29 6 0 0.361947 10.624983 0.121489 30 6 0 -0.782139 10.938200 0.849606 31 6 0 -0.919447 10.450146 2.139865 32 1 0 4.009213 11.663244 6.073627 33 1 0 0.887956 12.447637 3.438079 34 1 0 0.883810 7.976138 5.342354 35 1 0 -2.247599 8.940687 4.114317 36 1 0 -2.738636 7.099904 8.970140 37 1 0 -0.983368 6.870287 10.480065 38 1 0 0.701960 5.856582 11.966878 39 1 0 3.172414 4.956760 8.560412 40 1 0 1.461717 5.952117 7.064916 41 1 0 1.964088 8.734170 2.460238 42 1 0 0.507709 10.988564 -0.889964 43 1 0 -1.569444 11.556221 0.430775 44 1 0 -0.968682 11.062299 4.851991 45 1 0 -0.299169 10.072538 6.164130 46 1 0 -0.480939 6.483522 3.640631 47 1 0 -2.257183 6.472982 3.592341 48 1 0 -1.339893 7.401364 2.390391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876328 0.000000 3 F 8.733060 5.428601 0.000000 4 O 4.630265 4.240520 4.789887 0.000000 5 N 5.402672 3.892665 5.497160 2.810651 0.000000 6 N 5.874022 5.190200 6.102631 3.049982 1.348857 7 N 7.592691 5.337438 5.332931 4.367370 2.190175 8 N 2.554329 5.226893 7.409165 2.743299 4.323682 9 N 9.347557 12.624354 13.066399 8.946698 10.038185 10 C 7.160667 5.850437 5.962766 3.965386 2.078520 11 C 6.566346 4.031928 4.998074 3.704738 1.346617 12 C 4.052681 3.011252 5.787023 2.423319 1.439972 13 C 4.016579 2.880981 4.877989 1.402378 2.472751 14 C 2.852107 2.984952 5.901595 2.439508 3.829685 15 C 3.745275 3.807800 5.654910 2.936638 5.020584 16 C 1.737581 4.194412 7.176427 2.928047 4.234393 17 C 1.716066 6.288852 9.528523 4.955560 5.850788 18 C 2.542775 6.302971 8.769465 4.044570 5.262213 19 C 8.187575 11.508563 12.173142 7.912809 9.039685 20 C 3.981364 7.578751 9.445962 4.705160 5.949938 21 C 4.703009 8.659496 10.782509 6.017769 6.920562 22 C 6.077383 9.882367 11.564412 6.897519 7.821462 23 C 6.762398 10.152213 11.145274 6.701498 7.876066 24 C 6.290489 9.251949 9.856575 5.552327 7.035945 25 C 4.973133 7.936507 8.936867 4.422040 6.025509 26 C 5.250418 2.378008 3.626312 2.353173 2.973465 27 C 6.422959 3.628576 2.350430 2.641035 3.578188 28 C 7.600891 4.085240 1.343368 4.027724 4.584525 29 C 7.841023 3.621154 2.353497 4.939722 5.067450 30 C 6.915774 2.347665 3.612191 4.791643 4.657693 31 C 5.583111 1.357314 4.071554 3.680216 3.650580 32 H 7.942202 6.924678 6.600248 4.689065 3.120256 33 H 6.760060 3.424429 4.751389 4.184364 2.135285 34 H 4.108106 4.774547 5.743731 0.976448 3.174324 35 H 2.853256 2.260430 6.240772 3.359220 4.115757 36 H 2.453351 7.199931 10.607952 6.017359 6.769748 37 H 4.429219 8.663753 11.308074 6.518883 7.163515 38 H 6.780963 10.743004 12.603890 7.916850 8.661669 39 H 7.116276 9.699085 9.699595 5.747092 7.376914 40 H 4.908820 7.322827 7.945568 3.584591 5.552005 41 H 6.564441 4.515918 2.595126 2.240538 3.681863 42 H 8.880142 4.510112 2.595047 5.983949 6.030331 43 H 7.353763 2.558719 4.512691 5.761681 5.398387 44 H 4.128091 2.311035 6.100163 3.362675 2.074786 45 H 3.458579 3.834257 6.737487 2.732545 2.040995 46 H 4.225549 4.648895 5.545445 2.588094 5.124811 47 H 3.521791 4.385673 6.632714 3.925129 5.936084 48 H 4.644681 3.483496 4.930952 3.323382 5.219154 6 7 8 9 10 6 N 0.000000 7 N 2.264090 0.000000 8 N 4.375357 6.341155 0.000000 9 N 9.019396 11.061539 7.619272 0.000000 10 C 1.321260 1.358072 5.647916 9.746163 0.000000 11 C 2.204716 1.319584 5.592624 11.178430 2.084133 12 C 2.423556 3.593247 3.340179 9.959893 3.460164 13 C 3.273600 4.331253 2.941163 9.944813 4.230191 14 C 4.587160 5.834344 2.469419 10.024808 5.678496 15 C 5.694819 6.820124 3.160459 10.332997 6.692426 16 C 4.670937 6.373380 1.303109 8.881513 5.928037 17 C 5.934028 7.965228 2.304646 7.761420 7.254229 18 C 5.140776 7.267157 1.375899 6.858050 6.437833 19 C 8.085511 10.192707 6.473620 1.162818 8.901594 20 C 5.499953 7.730966 2.454549 5.391183 6.706162 21 C 6.380899 8.643420 3.723885 4.831690 7.550426 22 C 7.094448 9.343260 4.867312 3.508665 8.145998 23 C 7.033795 9.216222 5.076316 2.592560 7.976347 24 C 6.240042 8.360861 4.238351 3.511627 7.175088 25 C 5.423024 7.579044 2.857531 4.834714 6.499657 26 C 3.993642 4.247021 4.401539 11.272726 4.574358 27 C 4.330926 4.251178 5.169174 11.432384 4.625657 28 C 5.405725 4.795019 6.524604 12.744375 5.455596 29 C 6.107650 5.300714 7.194169 13.836088 6.161821 30 C 5.873867 5.293105 6.667724 13.713278 6.122741 31 C 4.886837 4.789386 5.334119 12.496520 5.381577 32 H 2.099531 2.149402 6.262769 9.416423 1.081321 33 H 3.232164 2.148169 6.087744 12.132053 3.144529 34 H 3.170805 4.892432 1.907571 8.095988 4.262592 35 H 5.080703 6.104597 3.318464 10.928642 6.122776 36 H 6.794729 8.857610 3.347899 7.720113 8.104460 37 H 6.739654 8.973722 4.064441 5.637740 7.944548 38 H 7.913306 10.150588 5.828672 3.485937 8.936294 39 H 6.520217 8.504385 4.881307 3.491964 7.321230 40 H 5.048249 7.074832 2.508217 5.652098 6.090933 41 H 4.103955 4.282660 4.916510 10.620918 4.393468 42 H 7.047653 6.010574 8.270995 14.835614 6.974824 43 H 6.678172 5.999528 7.427553 14.627644 6.913123 44 H 3.256410 3.979069 4.063076 10.900243 4.124870 45 H 2.506552 4.195759 2.736948 9.142478 3.746164 46 H 5.570224 6.812888 2.964542 9.588563 6.541301 47 H 6.602702 7.828165 3.475417 10.541152 7.667538 48 H 6.034172 6.809750 4.161747 11.278849 6.882252 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312169 1.554537 0.000000 14 C 4.744580 2.547681 1.563350 0.000000 15 C 5.803950 3.914668 2.552179 1.532915 0.000000 16 C 5.405380 2.952307 2.506311 1.501619 2.481514 17 C 7.150929 4.730123 4.783767 3.914676 4.694581 18 C 6.590887 4.327567 4.230890 3.663407 4.349281 19 C 10.221001 8.882930 8.861721 8.894297 9.233841 20 C 7.277406 5.294018 5.231033 4.918124 5.468161 21 C 8.253116 6.317504 6.466843 6.131352 6.768070 22 C 9.116553 7.394201 7.528692 7.325896 7.875941 23 C 9.111734 7.595069 7.563943 7.518572 7.907980 24 C 8.235289 6.768299 6.540718 6.572204 6.834960 25 C 7.275260 5.577263 5.290908 5.211978 5.527444 26 C 3.188205 2.501643 1.520204 2.534995 3.004014 27 C 3.525760 3.553674 2.528180 3.633142 3.692270 28 C 4.165987 4.686658 3.803837 4.786876 4.705539 29 C 4.505573 5.043320 4.345420 5.136848 5.146994 30 C 4.240308 4.364076 3.843955 4.426724 4.675325 31 C 3.591793 3.091886 2.557152 3.118665 3.631001 32 H 3.127991 4.446421 5.156196 6.579656 7.535395 33 H 1.080788 2.853926 3.505619 4.810003 5.814190 34 H 4.282823 2.642676 1.921560 2.497066 3.079486 35 H 4.889801 2.751742 2.170915 1.093524 2.159504 36 H 8.072213 5.684383 5.842814 4.953397 5.700127 37 H 8.499239 6.460289 6.755595 6.299388 7.056423 38 H 9.950467 8.249536 8.489065 8.260851 8.862844 39 H 8.485694 7.238705 6.889356 7.048752 7.169184 40 H 6.736995 5.109248 4.582958 4.582326 4.738418 41 H 3.799943 3.793018 2.719512 3.876435 3.841898 42 H 5.330240 6.088001 5.429666 6.191309 6.119766 43 H 4.920544 5.047144 4.693799 5.099742 5.388941 44 H 2.746454 1.091034 2.192444 2.825208 4.236729 45 H 3.313542 1.091400 2.182640 2.745155 4.180806 46 H 5.955990 4.204282 2.765984 2.164268 1.092165 47 H 6.773980 4.715869 3.508202 2.174453 1.093202 48 H 5.768611 4.234899 2.813297 2.171441 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433088 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717328 3.033792 2.501062 3.717870 1.402520 22 C 5.971981 4.411437 3.772109 2.451729 2.423824 23 C 6.315293 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941938 3.759462 2.452934 2.423830 25 C 4.146679 3.759617 2.481339 3.719540 1.402237 26 C 3.850719 6.218093 5.720996 10.219639 6.713644 27 C 4.871676 7.220437 6.527400 10.446391 7.324459 28 C 6.132557 8.521018 7.886773 11.780882 8.709615 29 C 6.577341 8.975936 8.529593 12.832529 9.505172 30 C 5.863240 8.196132 7.934677 12.657109 9.049317 31 C 4.511321 6.823783 6.573840 11.418089 7.715337 32 H 6.709711 7.846714 6.941225 8.667673 6.993617 33 H 5.682941 7.575832 7.146229 11.145542 7.982353 34 H 2.442908 4.162644 3.138783 7.033593 3.729541 35 H 2.120639 4.268971 4.331008 9.784602 5.693747 36 H 3.492916 1.080896 2.214038 6.611035 2.940547 37 H 4.824590 2.748481 2.727338 4.585742 2.161953 38 H 6.864052 5.080813 4.649780 2.670263 3.409433 39 H 6.173897 5.881863 4.631216 2.672938 3.409226 40 H 3.761997 4.024114 2.678822 4.596522 2.151273 41 H 4.893195 7.120256 6.251196 9.678295 6.859657 42 H 7.645720 10.047749 9.610031 13.848992 10.578402 43 H 6.506580 8.755415 8.635989 13.553261 9.826395 44 H 3.375477 5.095177 4.964199 9.807986 6.071030 45 H 2.547197 3.860328 3.476806 8.050749 4.410007 46 H 2.756531 4.804548 4.176157 8.526429 5.058131 47 H 2.705180 4.535831 4.423723 9.433497 5.598768 48 H 3.435113 5.728530 5.400652 10.196919 6.507701 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008740 8.963628 7.864579 6.662487 27 C 8.640959 9.537858 9.292118 8.082258 7.010806 28 C 10.027335 10.922815 10.652773 9.422839 8.377779 29 C 10.787122 11.783692 11.641026 10.465447 9.337224 30 C 10.268328 11.367644 11.388508 10.305503 9.085047 31 C 8.911245 10.036672 10.119140 9.086601 7.831775 32 H 7.742278 8.164459 7.888685 7.145757 6.668387 33 H 8.991484 9.939572 9.986757 9.087229 8.046051 34 H 5.048932 5.935831 5.782134 4.674055 3.489239 35 H 6.796914 8.063645 8.385668 7.525538 6.151842 36 H 2.940217 4.261089 5.278049 5.286836 4.287462 37 H 1.085710 2.136303 3.391643 3.876389 3.404622 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192467 8.973131 8.595535 7.334675 6.366757 42 H 11.866057 12.850364 12.678675 11.483608 10.378643 43 H 10.999372 12.151549 12.255781 11.218372 9.964492 44 H 7.016451 8.170894 8.492064 7.731288 6.503093 45 H 5.328537 6.429529 6.742450 6.043579 4.859875 46 H 6.422635 7.401024 7.263630 6.095690 4.868651 47 H 6.813696 7.961555 8.092986 7.108761 5.797804 48 H 7.822478 8.915020 8.895428 7.770322 6.493798 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387771 0.000000 29 C 2.825887 2.430827 1.388137 0.000000 30 C 2.444396 2.789290 2.386772 1.391830 0.000000 31 C 1.396451 2.383039 2.728209 2.397162 1.386297 32 H 5.547420 5.460567 6.260208 7.057513 7.125527 33 H 3.000226 3.428012 3.797920 3.820802 3.430424 34 H 3.193587 3.610128 4.997295 5.877598 5.633292 35 H 2.758785 4.045731 5.007439 5.058583 4.098288 36 H 7.272203 8.295822 9.591898 10.016907 9.192577 37 H 8.274264 9.082181 10.454845 11.099898 10.456297 38 H 9.984005 10.556233 11.941829 12.773665 12.313372 39 H 8.093610 8.125648 9.411467 10.547176 10.529608 40 H 5.852843 6.089176 7.434694 8.441347 8.278042 41 H 2.146102 1.082972 2.150290 3.407606 3.872163 42 H 3.910304 3.406908 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166364 1.084997 44 H 2.724058 3.956216 4.883185 4.933505 4.008651 45 H 3.452445 4.467310 5.684730 6.103751 5.406181 46 H 3.330117 3.688443 4.793572 5.499684 5.265425 47 H 4.012444 4.753076 5.687601 6.012135 5.443943 48 H 2.666548 3.209213 3.973700 4.293705 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421665 0.000000 33 H 2.990324 4.159764 0.000000 34 H 4.430393 4.888522 4.860101 0.000000 35 H 2.817962 7.099218 4.752652 3.499164 0.000000 36 H 7.822162 8.645653 8.506122 5.201032 5.216188 37 H 9.076255 8.204572 9.175961 5.577216 6.812311 38 H 10.968135 8.909863 10.780400 6.957723 8.937243 39 H 9.388506 7.201476 9.357900 4.970941 8.063249 40 H 7.082254 6.331615 7.461563 2.719900 5.603267 41 H 3.370755 5.081200 3.987991 3.169891 4.529562 42 H 3.392128 7.823511 4.583169 6.932384 6.068637 43 H 2.137028 7.935657 3.984634 6.554316 4.568303 44 H 2.780788 5.160713 2.713929 3.632708 2.584768 45 H 4.089259 4.593549 3.805484 2.543550 3.046177 46 H 4.263648 7.273957 6.122546 2.643162 3.063190 47 H 4.440388 8.506663 6.753680 3.897160 2.522324 48 H 3.087816 7.768062 5.614787 3.740229 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326707 0.000000 38 H 4.729058 2.465470 0.000000 39 H 6.300910 4.961570 4.303119 0.000000 40 H 4.752921 4.299386 4.961411 2.480672 0.000000 41 H 8.195442 8.745238 10.012477 7.276057 5.403262 42 H 11.085219 12.184461 13.844615 11.523581 9.463405 43 H 9.702913 11.103589 13.066248 11.494743 9.198137 44 H 5.982680 7.017720 8.972856 8.257038 6.076004 45 H 4.760383 5.417550 7.242130 6.630630 4.570558 46 H 5.820721 6.868762 8.433190 6.315239 3.972660 47 H 5.435582 7.015782 8.903334 7.514066 5.114713 48 H 6.733532 8.114924 9.912852 8.025346 5.639194 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956666 2.526094 0.000000 44 H 4.443175 5.929183 4.489101 0.000000 45 H 4.542287 7.158938 6.056919 1.774706 0.000000 46 H 3.526599 6.465224 6.100844 4.761354 4.391142 47 H 4.920747 6.937302 6.025595 4.930393 4.837842 48 H 3.563362 5.200228 4.599524 4.427157 4.739133 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4906868908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4363130355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000076 0.000014 -0.000006 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000874 -0.000004152 -0.000002430 2 9 -0.000000387 -0.000001601 -0.000000578 3 9 0.000002465 0.000002813 0.000001474 4 8 0.000000986 0.000001060 0.000000914 5 7 -0.000002201 0.000001611 0.000002096 6 7 -0.000002638 0.000001193 0.000002915 7 7 -0.000003630 0.000004196 0.000003273 8 7 0.000000884 -0.000001217 -0.000001382 9 7 -0.000000128 0.000001556 0.000001323 10 6 -0.000003036 0.000000934 0.000000285 11 6 -0.000001189 -0.000000574 -0.000000259 12 6 -0.000000857 0.000000078 -0.000000377 13 6 -0.000000263 -0.000000588 0.000000270 14 6 0.000001881 0.000000285 -0.000001498 15 6 0.000001844 -0.000001360 -0.000001578 16 6 -0.000000167 -0.000000745 -0.000000348 17 6 -0.000000001 -0.000001631 -0.000001473 18 6 -0.000000267 -0.000002167 -0.000001260 19 6 -0.000000886 0.000001089 0.000000444 20 6 -0.000000523 -0.000000781 -0.000000744 21 6 -0.000001003 -0.000001357 -0.000000462 22 6 -0.000001394 -0.000000526 -0.000000213 23 6 0.000000300 0.000000300 0.000000679 24 6 0.000000372 0.000001009 0.000000288 25 6 0.000001056 0.000000100 -0.000000111 26 6 0.000000740 0.000000400 -0.000000368 27 6 0.000001278 0.000001163 0.000000827 28 6 0.000001547 0.000002095 0.000000514 29 6 0.000001653 0.000000978 0.000000345 30 6 0.000000635 -0.000000020 0.000000087 31 6 0.000000538 -0.000000218 -0.000000808 32 1 -0.000003137 0.000002897 0.000002937 33 1 -0.000001795 0.000001139 0.000001294 34 1 0.000000288 -0.000000042 0.000000435 35 1 0.000000375 -0.000001941 -0.000001522 36 1 -0.000000935 -0.000003106 -0.000002075 37 1 -0.000001570 -0.000002161 -0.000001102 38 1 -0.000001677 -0.000001039 -0.000000309 39 1 0.000001201 0.000001735 0.000000953 40 1 0.000001196 0.000000571 0.000000226 41 1 0.000001612 0.000002135 0.000001055 42 1 0.000001789 0.000001462 0.000000623 43 1 0.000000408 -0.000000543 -0.000000390 44 1 -0.000001835 -0.000001004 0.000000048 45 1 -0.000001698 -0.000001235 -0.000000187 46 1 0.000003162 -0.000000369 -0.000000792 47 1 0.000003061 -0.000001646 -0.000001914 48 1 0.000002819 -0.000000777 -0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001303 RMS 0.000000294 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.56D-10 DEPred=-2.53D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.51D-04 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00277 0.00339 0.00626 0.00908 Eigenvalues --- 0.00996 0.01173 0.01323 0.01492 0.01628 Eigenvalues --- 0.01807 0.01875 0.02041 0.02066 0.02080 Eigenvalues --- 0.02126 0.02135 0.02160 0.02170 0.02172 Eigenvalues --- 0.02186 0.02199 0.02204 0.02205 0.02217 Eigenvalues --- 0.02226 0.02236 0.02244 0.02248 0.02350 Eigenvalues --- 0.02363 0.02486 0.02550 0.03170 0.03934 Eigenvalues --- 0.04571 0.04748 0.05186 0.05481 0.05514 Eigenvalues --- 0.05658 0.05883 0.06087 0.06202 0.06630 Eigenvalues --- 0.07177 0.08233 0.08748 0.09470 0.12529 Eigenvalues --- 0.14580 0.15756 0.15799 0.15978 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16011 0.16062 0.16102 0.16554 0.18149 Eigenvalues --- 0.19180 0.20354 0.21140 0.22034 0.22325 Eigenvalues --- 0.22603 0.22916 0.23294 0.23486 0.23801 Eigenvalues --- 0.24060 0.24164 0.24685 0.24857 0.24983 Eigenvalues --- 0.24996 0.25010 0.25260 0.25883 0.26748 Eigenvalues --- 0.27767 0.28232 0.29055 0.30539 0.31150 Eigenvalues --- 0.31430 0.32357 0.33342 0.34456 0.34486 Eigenvalues --- 0.34517 0.34657 0.34923 0.34984 0.35290 Eigenvalues --- 0.35359 0.35366 0.35392 0.35427 0.35439 Eigenvalues --- 0.35638 0.35893 0.35920 0.36013 0.36232 Eigenvalues --- 0.39579 0.41035 0.41460 0.41645 0.42308 Eigenvalues --- 0.42989 0.43632 0.45372 0.46222 0.46365 Eigenvalues --- 0.46527 0.46787 0.46876 0.47255 0.47642 Eigenvalues --- 0.47823 0.47936 0.48873 0.50503 0.52052 Eigenvalues --- 0.52473 0.53535 0.54360 0.55820 0.59171 Eigenvalues --- 0.63933 0.64588 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.09014655D-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= 2.35354780D-03 Quartic linear search produced a step of -0.11953. Iteration 1 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 -0.00000 0.00000 0.00000 3.28355 R2 3.24289 0.00000 -0.00000 -0.00000 -0.00000 3.24289 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 -0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 -0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 -0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 -0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 -0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 -0.00000 0.00000 0.00000 2.06176 R20 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00001 -0.00000 2.95430 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 -0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 -0.00000 0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.59163 0.00000 -0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 -0.00000 0.00000 0.00000 2.70183 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 -0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 -0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 -0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 -0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 -0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 -0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 -0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 -0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 -0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 -0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12060 -0.00000 -0.00000 0.00000 -0.00000 2.12060 A11 2.14948 -0.00000 -0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 -0.00000 0.00000 0.00000 1.92786 A13 2.14373 0.00000 -0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00001 -0.00000 2.21158 A15 1.94210 -0.00000 -0.00000 0.00000 0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 -0.00000 0.00000 0.00000 1.93235 A19 1.91849 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A20 1.89918 0.00000 -0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90058 0.00000 -0.00000 0.00001 0.00001 1.90059 A26 1.93005 -0.00000 -0.00000 -0.00000 -0.00000 1.93005 A27 1.93778 0.00000 -0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 -0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91494 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 -0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 -0.00000 0.00000 0.00000 1.93164 A35 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 0.00000 -0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 -0.00000 0.00000 0.00000 1.98133 A40 2.15095 0.00000 -0.00000 0.00001 0.00000 2.15096 A41 2.15091 -0.00000 0.00000 -0.00001 -0.00001 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11029 -0.00000 -0.00000 0.00000 0.00000 2.11029 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24585 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 -0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 -0.00000 0.00000 0.00000 2.11662 A49 2.08924 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 -0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 -0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 -0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 0.00000 2.08974 A57 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 -0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 -0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 -0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 -0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 -0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 -0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 -0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07671 A74 2.13371 0.00000 -0.00000 0.00000 0.00000 2.13372 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 -0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 -0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 -0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 -0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 -0.00000 0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 -0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00001 -0.00000 3.14386 D1 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00014 D2 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00802 -0.00000 -0.00000 -0.00001 -0.00001 0.00801 D4 -3.10713 -0.00000 -0.00000 -0.00000 -0.00000 -3.10714 D5 1.23314 0.00000 -0.00000 0.00003 0.00003 1.23317 D6 -0.88156 0.00000 -0.00000 0.00004 0.00003 -0.88153 D7 -2.98650 0.00000 -0.00000 0.00004 0.00004 -2.98646 D8 0.01043 -0.00000 -0.00000 0.00000 0.00000 0.01043 D9 3.05563 -0.00000 0.00000 -0.00003 -0.00003 3.05560 D10 -0.01275 -0.00000 -0.00000 -0.00002 -0.00002 -0.01277 D11 3.13360 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04714 -0.00000 -0.00000 0.00002 0.00002 -3.04713 D13 0.09921 0.00000 -0.00000 0.00004 0.00004 0.09925 D14 -1.57854 0.00000 0.00000 -0.00001 -0.00001 -1.57854 D15 2.56460 -0.00000 0.00000 -0.00001 -0.00001 2.56458 D16 0.51374 -0.00000 0.00000 -0.00001 -0.00001 0.51373 D17 1.44573 -0.00000 0.00000 -0.00005 -0.00004 1.44568 D18 -0.69433 -0.00000 0.00000 -0.00005 -0.00005 -0.69437 D19 -2.74518 -0.00000 0.00000 -0.00005 -0.00005 -2.74523 D20 -0.00516 0.00000 0.00000 0.00001 0.00001 -0.00515 D21 3.12883 -0.00000 -0.00000 -0.00001 -0.00001 3.12882 D22 -0.00212 -0.00000 -0.00000 -0.00002 -0.00002 -0.00214 D23 -3.13596 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D24 0.00878 0.00000 0.00000 0.00002 0.00002 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 0.00000 -3.13781 D26 -0.00784 -0.00000 -0.00000 -0.00000 -0.00001 -0.00785 D27 3.13321 -0.00000 -0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 -0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90993 0.00000 -0.00000 0.00000 0.00000 0.90993 D31 3.03478 0.00000 -0.00000 -0.00000 -0.00000 3.03478 D32 -1.13509 -0.00000 -0.00000 -0.00000 -0.00000 -1.13510 D33 3.03615 0.00000 -0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 -0.00000 0.00000 0.00000 -1.12218 D35 0.99113 -0.00000 -0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 -0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 -0.00000 0.00000 0.00000 0.97662 D38 3.08993 -0.00000 -0.00000 0.00000 0.00000 3.08993 D39 -1.02859 -0.00000 -0.00000 0.00001 0.00001 -1.02859 D40 1.09088 -0.00000 -0.00000 0.00000 0.00000 1.09088 D41 -3.12677 -0.00000 -0.00000 0.00001 0.00001 -3.12677 D42 3.13599 0.00000 -0.00000 0.00001 0.00001 3.13600 D43 -1.02772 -0.00000 -0.00000 0.00001 0.00001 -1.02772 D44 1.03781 0.00000 -0.00000 0.00001 0.00001 1.03782 D45 1.04059 0.00000 0.00000 0.00001 0.00001 1.04060 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12312 D47 -1.05759 0.00000 -0.00000 0.00001 0.00001 -1.05758 D48 -0.04202 0.00000 -0.00000 0.00001 0.00001 -0.04201 D49 -3.14029 -0.00000 -0.00000 0.00001 0.00001 -3.14028 D50 2.03370 0.00000 -0.00000 0.00002 0.00001 2.03371 D51 -1.06457 0.00000 -0.00000 0.00001 0.00001 -1.06456 D52 -2.14678 -0.00000 -0.00000 0.00001 0.00001 -2.14677 D53 1.03813 -0.00000 -0.00000 0.00001 0.00001 1.03814 D54 1.00167 -0.00000 0.00000 -0.00000 -0.00000 1.00167 D55 3.09981 -0.00000 0.00000 -0.00001 -0.00001 3.09980 D56 -1.08622 -0.00000 -0.00000 -0.00000 -0.00000 -1.08622 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11762 D58 0.98052 0.00000 0.00000 -0.00001 -0.00000 0.98052 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07768 D60 3.08751 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 -0.00000 0.00000 -0.00001 -0.00001 -1.09754 D62 0.99962 0.00000 0.00000 -0.00000 -0.00000 0.99962 D63 2.33745 0.00000 0.00001 -0.00005 -0.00004 2.33741 D64 -0.80355 -0.00000 0.00000 -0.00005 -0.00004 -0.80359 D65 -1.81260 0.00000 0.00000 -0.00005 -0.00005 -1.81264 D66 1.32959 -0.00000 0.00000 -0.00005 -0.00005 1.32955 D67 0.27506 0.00000 0.00001 -0.00005 -0.00004 0.27502 D68 -2.86594 -0.00000 0.00000 -0.00005 -0.00004 -2.86598 D69 -0.01421 0.00000 0.00000 0.00001 0.00001 -0.01419 D70 3.14060 0.00000 0.00000 0.00001 0.00001 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 -0.00000 -0.00000 -0.00000 -0.03005 D73 2.85403 -0.00000 -0.00000 0.00001 0.00001 2.85404 D74 -0.28639 -0.00000 -0.00000 0.00001 0.00001 -0.28638 D75 -0.30141 0.00000 -0.00000 0.00002 0.00002 -0.30139 D76 2.84136 0.00000 -0.00000 0.00002 0.00002 2.84137 D77 3.13025 -0.00000 -0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 0.00000 -0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 -0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 -0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 -0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 -0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 -0.00000 0.00000 0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 -0.00000 0.00000 0.00000 0.00219 D91 0.00929 0.00000 -0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 -0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 -0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13455 0.00000 0.00000 -0.00000 -0.00000 -3.13455 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.10041 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00001 -0.00001 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03204 0.00000 -0.00000 0.00000 0.00000 -0.03204 D106 3.09822 0.00000 -0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 -0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12894 0.00000 -0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 0.00000 -0.00000 0.00000 0.00000 0.00135 D121 3.13156 0.00000 -0.00000 0.00000 0.00000 3.13156 D122 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D123 -0.00960 0.00000 -0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.120537D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972912 6.691891 2 9 0 -2.042499 10.785547 2.824366 3 9 0 2.437569 9.519152 0.032426 4 8 0 1.047527 8.397417 4.476814 5 7 0 1.088604 11.135386 5.110535 6 7 0 2.078658 10.843444 5.978857 7 7 0 2.756019 12.416662 4.498224 8 7 0 -0.525807 7.362365 6.471550 9 7 0 3.815692 4.289742 11.927156 10 6 0 3.051724 11.639111 5.571691 11 6 0 1.512195 12.064773 4.232933 12 6 0 -0.149027 10.399691 5.133797 13 6 0 -0.089730 9.166101 4.189698 14 6 0 -1.387731 8.311792 4.361175 15 6 0 -1.367135 7.088596 3.437490 16 6 0 -1.515309 7.866023 5.789415 17 6 0 -2.201015 7.294495 8.052836 18 6 0 -0.885715 7.039713 7.759750 19 6 0 3.020121 4.760523 11.221765 20 6 0 0.115649 6.462876 8.663412 21 6 0 -0.086649 6.433771 10.050959 22 6 0 0.860686 5.874096 10.893474 23 6 0 2.039605 5.337476 10.355807 24 6 0 2.257442 5.370799 8.971706 25 6 0 1.301082 5.929617 8.137434 26 6 0 0.045831 9.650211 2.755026 27 6 0 1.187298 9.343383 2.014962 28 6 0 1.327458 9.829067 0.722532 29 6 0 0.361948 10.624962 0.121478 30 6 0 -0.782139 10.938181 0.849594 31 6 0 -0.919446 10.450139 2.139857 32 1 0 4.009173 11.663295 6.073650 33 1 0 0.887946 12.447629 3.438051 34 1 0 0.883803 7.976147 5.342363 35 1 0 -2.247590 8.940673 4.114299 36 1 0 -2.738609 7.100001 8.970170 37 1 0 -0.983339 6.870320 10.480072 38 1 0 0.701978 5.856581 11.966873 39 1 0 3.172381 4.956688 8.560388 40 1 0 1.461693 5.952082 7.064903 41 1 0 1.964098 8.734180 2.460248 42 1 0 0.507708 10.988533 -0.889977 43 1 0 -1.569448 11.556194 0.430758 44 1 0 -0.968713 11.062303 4.851986 45 1 0 -0.299192 10.072552 6.164129 46 1 0 -0.480887 6.483527 3.640668 47 1 0 -2.257129 6.472955 3.592364 48 1 0 -1.339846 7.401331 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733049 5.428600 0.000000 4 O 4.630251 4.240520 4.789895 0.000000 5 N 5.402618 3.892655 5.497192 2.810652 0.000000 6 N 5.873965 5.190193 6.102672 3.049986 1.348858 7 N 7.592638 5.337426 5.332947 4.367349 2.190175 8 N 2.554330 5.226900 7.409160 2.743298 4.323699 9 N 9.347558 12.624368 13.066390 8.946694 10.038236 10 C 7.160610 5.850425 5.962790 3.965368 2.078519 11 C 6.566296 4.031914 4.998076 3.704713 1.346616 12 C 4.052631 3.011244 5.787038 2.423318 1.439972 13 C 4.016561 2.880979 4.877991 1.402378 2.472751 14 C 2.852111 2.984957 5.901585 2.439505 3.829681 15 C 3.745301 3.807819 5.654895 2.936630 5.020582 16 C 1.737582 4.194409 7.176420 2.928042 4.234381 17 C 1.716066 6.288836 9.528512 4.955542 5.850741 18 C 2.542776 6.302970 8.769457 4.044559 5.262206 19 C 8.187576 11.508577 12.173136 7.912806 9.039733 20 C 3.981365 7.578756 9.445954 4.705151 5.949952 21 C 4.703010 8.659501 10.782498 6.017754 6.920563 22 C 6.077384 9.882375 11.564401 6.897506 7.821477 23 C 6.762399 10.152224 11.145267 6.701494 7.876105 24 C 6.290488 9.251961 9.856572 5.552330 7.036000 25 C 4.973133 7.936516 8.936863 4.422043 6.025554 26 C 5.250404 2.378008 3.626312 2.353177 2.973473 27 C 6.422948 3.628575 2.350430 2.641042 3.578210 28 C 7.600878 4.085238 1.343369 4.027731 4.584550 29 C 7.841011 3.621154 2.353497 4.939729 5.067470 30 C 6.915759 2.347665 3.612191 4.791647 4.657702 31 C 5.583094 1.357313 4.071554 3.680219 3.650583 32 H 7.942144 6.924668 6.600278 4.689050 3.120256 33 H 6.760019 3.424418 4.751378 4.184341 2.135286 34 H 4.108084 4.774545 5.743734 0.976447 3.174347 35 H 2.853259 2.260432 6.240757 3.359217 4.115756 36 H 2.453351 7.199911 10.607939 6.017338 6.769687 37 H 4.429221 8.663756 11.308061 6.518862 7.163496 38 H 6.780965 10.743012 12.603878 7.916833 8.661676 39 H 7.116276 9.699099 9.699596 5.747104 7.376986 40 H 4.908819 7.322834 7.945568 3.584606 5.552062 41 H 6.564433 4.515918 2.595126 2.240546 3.681889 42 H 8.880129 4.510112 2.595047 5.983956 6.030353 43 H 7.353746 2.558718 4.512692 5.761683 5.398392 44 H 4.128033 2.311029 6.100183 3.362677 2.074787 45 H 3.458520 3.834253 6.737499 2.732538 2.040993 46 H 4.225574 4.648910 5.545432 2.588081 5.124803 47 H 3.521831 4.385697 6.632697 3.925119 5.936080 48 H 4.644706 3.483527 4.930933 3.323378 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375374 6.341161 0.000000 9 N 9.019455 11.061590 7.619270 0.000000 10 C 1.321260 1.358072 5.647923 9.746221 0.000000 11 C 2.204716 1.319585 5.592629 11.178474 2.084133 12 C 2.423556 3.593247 3.340194 9.959930 3.460162 13 C 3.273603 4.331238 2.941169 9.944821 4.230179 14 C 4.587157 5.834330 2.469414 10.024798 5.678482 15 C 5.694815 6.820106 3.160427 10.332942 6.692407 16 C 4.670924 6.373362 1.303109 8.881510 5.928017 17 C 5.933972 7.965177 2.304646 7.761422 7.254173 18 C 5.140764 7.267143 1.375899 6.858050 6.437817 19 C 8.085566 10.192754 6.473619 1.162818 8.901647 20 C 5.499965 7.730971 2.454548 5.391183 6.706168 21 C 6.380892 8.643415 3.723885 4.831691 7.550417 22 C 7.094458 9.343270 4.867312 3.508666 8.146007 23 C 7.033840 9.216258 5.076315 2.592561 7.976387 24 C 6.240109 8.360910 4.238348 3.511625 7.175147 25 C 5.423078 7.579080 2.857527 4.834713 6.499701 26 C 3.993654 4.247012 4.401541 11.272730 4.574354 27 C 4.330955 4.251179 5.169172 11.432381 4.625664 28 C 5.405758 4.795027 6.524601 12.744373 5.455611 29 C 6.107676 5.300723 7.194168 13.836090 6.161835 30 C 5.873880 5.293105 6.667725 13.713284 6.122744 31 C 4.886843 4.789379 5.334122 12.496529 5.381572 32 H 2.099531 2.149401 6.262777 9.416489 1.081322 33 H 3.232166 2.148167 6.087752 12.132095 3.144527 34 H 3.170835 4.892437 1.907562 8.095990 4.262602 35 H 5.080702 6.104589 3.318466 10.928645 6.122768 36 H 6.794658 8.857546 3.347899 7.720115 8.104389 37 H 6.739620 8.973697 4.064443 5.637742 7.944515 38 H 7.913305 10.150590 5.828672 3.485940 8.936292 39 H 6.520309 8.504455 4.881304 3.491961 7.321315 40 H 5.048323 7.074880 2.508211 5.652096 6.090992 41 H 4.103989 4.282658 4.916507 10.620912 4.393476 42 H 7.047682 6.010587 8.270993 14.835615 6.974842 43 H 6.678180 5.999529 7.427554 14.627653 6.913125 44 H 3.256410 3.979078 4.063089 10.900282 4.124875 45 H 2.506545 4.195760 2.736965 9.142519 3.746161 46 H 5.570213 6.812860 2.964500 9.588491 6.541272 47 H 6.602695 7.828148 3.475376 10.541079 7.667518 48 H 6.034178 6.809740 4.161721 11.278794 6.882242 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312150 1.554536 0.000000 14 C 4.744564 2.547676 1.563347 0.000000 15 C 5.803930 3.914664 2.552177 1.532914 0.000000 16 C 5.405361 2.952294 2.506307 1.501618 2.481511 17 C 7.150884 4.730083 4.783750 3.914675 4.694589 18 C 6.590875 4.327562 4.230886 3.663403 4.349262 19 C 10.221041 8.882966 8.861731 8.894289 9.233790 20 C 7.277413 5.294030 5.231035 4.918118 5.468128 21 C 8.253115 6.317508 6.466840 6.131348 6.768043 22 C 9.116565 7.394215 7.528692 7.325891 7.875906 23 C 9.111765 7.595099 7.563950 7.518564 7.907933 24 C 8.235330 6.768338 6.540729 6.572193 6.834905 25 C 7.275290 5.577295 5.290918 5.211968 5.527394 26 C 3.188188 2.501648 1.520205 2.534991 3.004014 27 C 3.525751 3.553685 2.528182 3.633135 3.692259 28 C 4.165985 4.686670 3.803838 4.786867 4.705529 29 C 4.505573 5.043330 4.345422 5.136843 5.146994 30 C 4.240302 4.364080 3.843955 4.426721 4.675332 31 C 3.591781 3.091886 2.557152 3.118664 3.631012 32 H 3.127990 4.446420 5.156186 6.579644 7.535376 33 H 1.080788 2.853930 3.505602 4.809991 5.814174 34 H 4.282823 2.642689 1.921560 2.497049 3.079449 35 H 4.889792 2.751740 2.170913 1.093525 2.159505 36 H 8.072156 5.684333 5.842794 4.953397 5.700142 37 H 8.499223 6.460279 6.755588 6.299387 7.056409 38 H 9.950474 8.249545 8.489063 8.260847 8.862813 39 H 8.485750 7.238754 6.889373 7.048740 7.169122 40 H 6.737032 5.109288 4.582973 4.582313 4.738359 41 H 3.799932 3.793032 2.719515 3.876428 3.841882 42 H 5.330244 6.088012 5.429667 6.191303 6.119765 43 H 4.920540 5.047144 4.693798 5.099740 5.388952 44 H 2.746466 1.091034 2.192446 2.825204 4.236730 45 H 3.313545 1.091400 2.182638 2.745148 4.180796 46 H 5.955961 4.204272 2.765979 2.164267 1.092166 47 H 6.773963 4.715863 3.508200 2.174453 1.093202 48 H 5.768600 4.234904 2.813300 2.171444 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227419 1.371432 0.000000 19 C 7.728175 6.612366 5.695245 0.000000 20 C 3.590084 2.536006 1.466996 4.228372 0.000000 21 C 4.717327 3.033791 2.501062 3.717871 1.402519 22 C 5.971980 4.411437 3.772109 2.451730 2.423824 23 C 6.315291 5.207347 4.265515 1.429745 2.798630 24 C 5.530531 4.941940 3.759461 2.452934 2.423830 25 C 4.146676 3.759619 2.481339 3.719540 1.402237 26 C 3.850715 6.218079 5.720991 10.219644 6.713643 27 C 4.871671 7.220424 6.527394 10.446391 7.324455 28 C 6.132550 8.521005 7.886765 11.780881 8.709609 29 C 6.577336 8.975924 8.529588 12.832533 9.505169 30 C 5.863235 8.196118 7.934673 12.657115 9.049316 31 C 4.511317 6.823769 6.573837 11.418098 7.715338 32 H 6.709692 7.846657 6.941208 8.667732 6.993622 33 H 5.682927 7.575797 7.146223 11.145581 7.982362 34 H 2.442893 4.162621 3.138768 7.033596 3.729533 35 H 2.120641 4.268974 4.331012 9.784605 5.693751 36 H 3.492915 1.080896 2.214038 6.611036 2.940547 37 H 4.824592 2.748479 2.727339 4.585743 2.161953 38 H 6.864052 5.080813 4.649780 2.670264 3.409433 39 H 6.173893 5.881865 4.631216 2.672937 3.409226 40 H 3.761992 4.024117 2.678821 4.596522 2.151273 41 H 4.893192 7.120245 6.251190 9.678291 6.859652 42 H 7.645715 10.047736 9.610026 13.848994 10.578399 43 H 6.506574 8.755400 8.635984 13.553270 9.826395 44 H 3.375462 5.095133 4.964192 9.808023 6.071041 45 H 2.547180 3.860278 3.476799 8.050787 4.410020 46 H 2.756526 4.804553 4.176130 8.526361 5.058086 47 H 2.705175 4.535845 4.423698 9.433428 5.598724 48 H 3.435112 5.728538 5.400636 10.196868 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963631 7.864585 6.662491 27 C 8.640951 9.537851 9.292116 8.082260 7.010807 28 C 10.027327 10.922808 10.652771 9.422839 8.377779 29 C 10.787118 11.783690 11.641027 10.465450 9.337225 30 C 10.268327 11.367645 11.388512 10.305508 9.085050 31 C 8.911245 10.036675 10.119146 9.086609 7.831780 32 H 7.742265 8.164466 7.888729 7.145824 6.668435 33 H 8.991489 9.939588 9.986788 9.087265 8.046077 34 H 5.048919 5.935823 5.782135 4.674062 3.489245 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940214 4.261087 5.278050 5.286838 4.287464 37 H 1.085710 2.136303 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397319 2.146394 1.084723 41 H 8.192456 8.973121 8.595530 7.334676 6.366757 42 H 11.866053 12.850361 12.678675 11.483610 10.378643 43 H 10.999372 12.151552 12.255787 11.218378 9.964495 44 H 7.016457 8.170910 8.492094 7.731325 6.503122 45 H 5.328541 6.429546 6.742483 6.043621 4.859910 46 H 6.422595 7.400974 7.263566 6.095619 4.868586 47 H 6.813661 7.961509 8.092923 7.108686 5.797736 48 H 7.822453 8.914986 8.895382 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387771 0.000000 29 C 2.825888 2.430828 1.388136 0.000000 30 C 2.444396 2.789290 2.386771 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397162 1.386297 32 H 5.547418 5.460578 6.260228 7.057530 7.125532 33 H 3.000204 3.427993 3.797905 3.820791 3.430412 34 H 3.193587 3.610130 4.997297 5.877600 5.633292 35 H 2.758777 4.045720 5.007424 5.058571 4.098279 36 H 7.272186 8.295807 9.591883 10.016893 9.192560 37 H 8.274257 9.082169 10.454834 11.099892 10.456294 38 H 9.984002 10.556224 11.941820 12.773662 12.313373 39 H 8.093621 8.125654 9.411472 10.547182 10.529617 40 H 5.852851 6.089181 7.434695 8.441350 8.278045 41 H 2.146102 1.082972 2.150290 3.407607 3.872163 42 H 3.910305 3.406909 2.148613 1.084653 2.166183 43 H 3.412348 3.873742 3.385286 2.166365 1.084998 44 H 2.724068 3.956232 4.883202 4.933521 4.008661 45 H 3.452448 4.467317 5.684738 6.103760 5.406184 46 H 3.330118 3.688433 4.793565 5.499687 5.265434 47 H 4.012446 4.753066 5.687591 6.012136 5.443953 48 H 2.666555 3.209203 3.973690 4.293708 3.898005 31 32 33 34 35 31 C 0.000000 32 H 6.421663 0.000000 33 H 2.990308 4.159761 0.000000 34 H 4.430393 4.888535 4.860100 0.000000 35 H 2.817956 7.099212 4.752646 3.499153 0.000000 36 H 7.822144 8.645579 8.506078 5.201008 5.216191 37 H 9.076253 8.204532 9.175955 5.577198 6.812324 38 H 10.968137 8.909857 10.780413 6.957712 8.937253 39 H 9.388518 7.201574 9.357947 4.970956 8.063245 40 H 7.082260 6.331682 7.461593 2.719915 5.603259 41 H 3.370755 5.081212 3.987970 3.169895 4.529552 42 H 3.392129 7.823532 4.583161 6.932386 6.068623 43 H 2.137027 7.935660 3.984627 6.554315 4.568294 44 H 2.780794 5.160717 2.713950 3.632718 2.584768 45 H 4.089260 4.593545 3.805494 2.543559 3.046179 46 H 4.263658 7.273928 6.122522 2.643115 3.063190 47 H 4.440401 8.506642 6.753669 3.897120 2.522328 48 H 3.087837 7.768052 5.614779 3.740199 2.483019 36 37 38 39 40 36 H 0.000000 37 H 2.326700 0.000000 38 H 4.729055 2.465469 0.000000 39 H 6.300913 4.961570 4.303119 0.000000 40 H 4.752925 4.299387 4.961411 2.480673 0.000000 41 H 8.195430 8.745224 10.012464 7.276063 5.403270 42 H 11.085205 12.184455 13.844612 11.523586 9.463405 43 H 9.702894 11.103588 13.066251 11.494751 9.198139 44 H 5.982625 7.017713 8.972868 8.257084 6.076037 45 H 4.760324 5.417538 7.242140 6.630682 4.570600 46 H 5.820733 6.868735 8.433144 6.315160 3.972585 47 H 5.435606 7.015766 8.903294 7.513981 5.114633 48 H 6.733546 8.114912 9.912822 8.025283 5.639138 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956666 2.526095 0.000000 44 H 4.443191 5.929199 4.489106 0.000000 45 H 4.542296 7.158947 6.056921 1.774706 0.000000 46 H 3.526582 6.465227 6.100856 4.761350 4.391124 47 H 4.920730 6.937302 6.025611 4.930394 4.837830 48 H 3.563343 5.200229 4.599546 4.427170 4.739133 46 47 48 46 H 0.000000 47 H 1.776931 0.000000 48 H 1.772945 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335681 0.0738940 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4916784571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4373045016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000053 0.000019 -0.000016 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000003243 -0.000002378 2 9 -0.000000777 -0.000001456 -0.000000429 3 9 0.000001818 0.000003036 0.000001918 4 8 0.000001231 0.000001962 -0.000000610 5 7 -0.000001678 -0.000000468 0.000001619 6 7 -0.000002921 0.000000615 0.000001311 7 7 -0.000002790 0.000001370 0.000001326 8 7 0.000000866 -0.000001074 -0.000000898 9 7 0.000000074 0.000001307 0.000001654 10 6 -0.000003293 0.000003507 0.000002586 11 6 -0.000001522 0.000002547 0.000001141 12 6 -0.000000534 0.000000964 -0.000000013 13 6 0.000000576 -0.000000785 0.000000212 14 6 0.000000289 -0.000000369 -0.000001998 15 6 0.000002177 -0.000001948 -0.000001732 16 6 -0.000001040 -0.000001236 -0.000001073 17 6 -0.000000064 -0.000002789 -0.000001632 18 6 -0.000000204 -0.000001555 -0.000000627 19 6 -0.000001161 0.000001541 -0.000000063 20 6 -0.000000427 -0.000000631 -0.000000772 21 6 -0.000000979 -0.000001366 -0.000000361 22 6 -0.000001460 -0.000000500 0.000000043 23 6 0.000000429 0.000000094 0.000000723 24 6 0.000000673 0.000000789 0.000000383 25 6 0.000000716 0.000000224 -0.000000042 26 6 0.000000587 0.000000511 0.000000249 27 6 0.000000865 0.000001524 0.000001028 28 6 0.000002862 0.000001687 -0.000000298 29 6 0.000001048 0.000001015 0.000001060 30 6 0.000000504 0.000000134 -0.000000311 31 6 0.000001223 -0.000000687 -0.000000901 32 1 -0.000003173 0.000002749 0.000002897 33 1 -0.000002088 0.000000799 0.000001356 34 1 0.000000471 -0.000000187 0.000001326 35 1 0.000000386 -0.000002157 -0.000001292 36 1 -0.000001055 -0.000003214 -0.000002161 37 1 -0.000001564 -0.000002212 -0.000001155 38 1 -0.000001670 -0.000001061 -0.000000388 39 1 0.000001133 0.000001795 0.000000939 40 1 0.000001227 0.000000536 0.000000220 41 1 0.000001729 0.000001886 0.000001145 42 1 0.000001878 0.000001453 0.000000525 43 1 0.000000542 -0.000000565 -0.000000422 44 1 -0.000001676 -0.000001233 0.000000026 45 1 -0.000001802 -0.000001063 -0.000000245 46 1 0.000002839 -0.000000208 -0.000000889 47 1 0.000002963 -0.000001532 -0.000001967 48 1 0.000002752 -0.000000509 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001283 RMS 0.000000247 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= -8.50D-11 DEPred=-1.12D-10 R= 7.59D-01 Trust test= 7.59D-01 RLast= 1.73D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00289 0.00335 0.00485 0.00864 Eigenvalues --- 0.00991 0.01168 0.01337 0.01554 0.01628 Eigenvalues --- 0.01808 0.01874 0.02032 0.02057 0.02068 Eigenvalues --- 0.02126 0.02136 0.02158 0.02170 0.02173 Eigenvalues --- 0.02190 0.02199 0.02203 0.02205 0.02217 Eigenvalues --- 0.02226 0.02237 0.02245 0.02249 0.02350 Eigenvalues --- 0.02371 0.02486 0.02566 0.03185 0.04173 Eigenvalues --- 0.04556 0.04761 0.05199 0.05507 0.05535 Eigenvalues --- 0.05660 0.05871 0.06008 0.06554 0.07144 Eigenvalues --- 0.07293 0.08239 0.08882 0.09481 0.12501 Eigenvalues --- 0.14911 0.15763 0.15932 0.15979 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16011 0.16091 0.16178 0.16625 0.18149 Eigenvalues --- 0.19192 0.20447 0.21071 0.22034 0.22369 Eigenvalues --- 0.22705 0.22931 0.23403 0.23491 0.23800 Eigenvalues --- 0.24070 0.24173 0.24690 0.24801 0.24985 Eigenvalues --- 0.25008 0.25033 0.25289 0.25880 0.26899 Eigenvalues --- 0.27820 0.28256 0.29133 0.30542 0.30932 Eigenvalues --- 0.31641 0.32373 0.33357 0.34451 0.34486 Eigenvalues --- 0.34576 0.34656 0.34942 0.35023 0.35294 Eigenvalues --- 0.35360 0.35362 0.35397 0.35427 0.35449 Eigenvalues --- 0.35654 0.35892 0.35919 0.36035 0.36248 Eigenvalues --- 0.39877 0.41072 0.41318 0.41634 0.42314 Eigenvalues --- 0.42982 0.43826 0.45373 0.46250 0.46469 Eigenvalues --- 0.46555 0.46792 0.46903 0.47193 0.47638 Eigenvalues --- 0.47870 0.47939 0.48781 0.50991 0.52381 Eigenvalues --- 0.52564 0.53813 0.54525 0.56807 0.59899 Eigenvalues --- 0.64012 0.66245 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.39146102D-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= 2.33814767D-03 Quartic linear search produced a step of -0.24679. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 -0.00000 -0.00000 -0.00000 3.28355 R2 3.24289 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 -0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 -0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 -0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 0.00000 2.93765 R19 2.06176 -0.00000 -0.00000 -0.00000 -0.00000 2.06176 R20 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 0.00000 2.95430 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 -0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 -0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 -0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 -0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70183 -0.00000 -0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 -0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 -0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 -0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 0.00000 2.62047 R41 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 -0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 0.00000 2.62320 R48 2.63018 -0.00000 -0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 0.00000 1.56339 A2 1.85666 0.00000 -0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 -0.00000 0.00000 0.00000 2.01309 A10 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14947 A12 1.92786 -0.00000 -0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 -0.00000 0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 0.00000 2.21158 A15 1.94210 -0.00000 -0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 -0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 -0.00000 0.00000 0.00000 1.93235 A19 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 -0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 -0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 -0.00000 -0.00000 -0.00000 1.90059 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93778 -0.00000 -0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 -0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 -0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 -0.00000 0.00000 -0.00000 1.98133 A40 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 -0.00000 0.00000 0.00000 1.92668 A43 2.11029 -0.00000 -0.00000 -0.00000 -0.00000 2.11029 A44 2.24585 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99040 -0.00000 -0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 -0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 -0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08924 A50 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 -0.00000 0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 -0.00000 0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 0.00000 2.09007 A62 2.10271 -0.00000 -0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 -0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 -0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 -0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 -0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A73 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 A74 2.13372 -0.00000 -0.00000 -0.00000 -0.00000 2.13372 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 -0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 -0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 -0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 -0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23317 0.00000 -0.00001 0.00001 -0.00000 1.23317 D6 -0.88153 -0.00000 -0.00001 0.00000 -0.00000 -0.88153 D7 -2.98646 0.00000 -0.00001 0.00000 -0.00000 -2.98647 D8 0.01043 0.00000 -0.00000 -0.00000 -0.00000 0.01043 D9 3.05560 0.00000 0.00001 -0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00001 -0.01277 D11 3.13361 -0.00000 -0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 -0.00000 0.00001 0.00000 -3.04712 D13 0.09925 -0.00000 -0.00001 0.00001 -0.00000 0.09925 D14 -1.57854 -0.00000 0.00000 -0.00001 -0.00001 -1.57855 D15 2.56458 -0.00000 0.00000 -0.00001 -0.00001 2.56457 D16 0.51373 -0.00000 0.00000 -0.00001 -0.00001 0.51372 D17 1.44568 0.00000 0.00001 -0.00002 -0.00001 1.44568 D18 -0.69437 -0.00000 0.00001 -0.00002 -0.00001 -0.69438 D19 -2.74523 -0.00000 0.00001 -0.00002 -0.00001 -2.74524 D20 -0.00515 -0.00000 -0.00000 -0.00000 -0.00001 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00001 0.00000 0.00001 -0.00213 D23 -3.13597 0.00000 0.00000 -0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 -0.00001 -0.00000 -0.00001 0.00879 D25 -3.13781 -0.00000 -0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 -0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 -0.00000 0.00000 0.00000 0.90993 D31 3.03478 0.00000 0.00000 0.00000 0.00001 3.03479 D32 -1.13510 -0.00000 0.00000 0.00000 0.00000 -1.13510 D33 3.03616 -0.00000 -0.00000 0.00000 0.00000 3.03616 D34 -1.12218 0.00000 -0.00000 0.00001 0.00001 -1.12217 D35 0.99113 0.00000 -0.00000 0.00000 0.00000 0.99113 D36 -1.14823 -0.00000 -0.00000 0.00000 -0.00000 -1.14823 D37 0.97662 0.00000 -0.00000 0.00001 0.00000 0.97663 D38 3.08993 -0.00000 -0.00000 0.00000 0.00000 3.08993 D39 -1.02859 -0.00000 -0.00000 -0.00000 -0.00000 -1.02859 D40 1.09088 -0.00000 -0.00000 -0.00000 -0.00001 1.09087 D41 -3.12677 -0.00000 -0.00000 -0.00000 -0.00001 -3.12677 D42 3.13600 -0.00000 -0.00000 -0.00000 -0.00001 3.13600 D43 -1.02772 -0.00000 -0.00000 -0.00001 -0.00001 -1.02772 D44 1.03782 -0.00000 -0.00000 -0.00000 -0.00001 1.03782 D45 1.04060 -0.00000 -0.00000 -0.00000 -0.00000 1.04059 D46 -3.12312 0.00000 -0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05758 0.00000 -0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04201 0.00000 -0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 -0.00000 0.00000 -0.00000 -3.14028 D50 2.03371 -0.00000 -0.00000 0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 -0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 -0.00000 0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 -0.00000 -0.00000 -0.00000 1.03814 D54 1.00167 -0.00000 0.00000 -0.00001 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00001 -0.00000 3.09980 D56 -1.08622 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11762 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07768 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09754 D62 0.99962 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00001 0.00002 0.00003 2.33743 D64 -0.80359 0.00000 0.00001 0.00002 0.00003 -0.80356 D65 -1.81264 0.00000 0.00001 0.00002 0.00003 -1.81261 D66 1.32955 0.00000 0.00001 0.00001 0.00003 1.32957 D67 0.27502 -0.00000 0.00001 0.00002 0.00003 0.27504 D68 -2.86598 0.00000 0.00001 0.00001 0.00002 -2.86596 D69 -0.01419 0.00000 -0.00000 0.00000 -0.00000 -0.01420 D70 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 -0.00000 0.00000 0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85404 0.00000 -0.00000 0.00000 0.00000 2.85405 D74 -0.28638 0.00000 -0.00000 0.00000 -0.00000 -0.28638 D75 -0.30139 0.00000 -0.00000 0.00000 0.00000 -0.30139 D76 2.84137 0.00000 -0.00000 0.00000 -0.00000 2.84137 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 -0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D83 0.00910 -0.00000 -0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 0.00000 -0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 -0.00000 0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 -0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 -0.00000 0.00000 0.00000 0.01796 D89 3.14036 0.00000 -0.00000 0.00000 0.00000 3.14036 D90 0.00219 -0.00000 -0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 0.00000 -0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 -0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13455 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 -0.00000 0.00000 3.13043 D105 -0.03204 0.00000 -0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 -0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 -0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 -0.00000 0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 -0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 -0.00000 -0.00000 0.00000 -0.00000 0.00135 D121 3.13156 0.00000 -0.00000 0.00000 0.00000 3.13157 D122 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 -0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.670160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972873 6.691880 2 9 0 -2.042493 10.785555 2.824379 3 9 0 2.437562 9.519146 0.032425 4 8 0 1.047523 8.397407 4.476812 5 7 0 1.088616 11.135374 5.110536 6 7 0 2.078667 10.843433 5.978861 7 7 0 2.756039 12.416636 4.498215 8 7 0 -0.525811 7.362372 6.471549 9 7 0 3.815702 4.289778 11.927164 10 6 0 3.051736 11.639094 5.571691 11 6 0 1.512212 12.064756 4.232929 12 6 0 -0.149018 10.399687 5.133801 13 6 0 -0.089731 9.166098 4.189700 14 6 0 -1.387739 8.311799 4.361175 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866018 5.789412 17 6 0 -2.201026 7.294462 8.052825 18 6 0 -0.885720 7.039705 7.759746 19 6 0 3.020129 4.760553 11.221771 20 6 0 0.115649 6.462879 8.663409 21 6 0 -0.086658 6.433761 10.050956 22 6 0 0.860679 5.874095 10.893473 23 6 0 2.039612 5.337498 10.355810 24 6 0 2.257457 5.370835 8.971711 25 6 0 1.301094 5.929643 8.137436 26 6 0 0.045831 9.650211 2.755030 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829064 0.722534 29 6 0 0.361947 10.624965 0.121485 30 6 0 -0.782137 10.938188 0.849603 31 6 0 -0.919443 10.450144 2.139866 32 1 0 4.009185 11.663274 6.073650 33 1 0 0.887965 12.447610 3.438045 34 1 0 0.883800 7.976138 5.342363 35 1 0 -2.247595 8.940687 4.114307 36 1 0 -2.738622 7.099953 8.970155 37 1 0 -0.983359 6.870290 10.480066 38 1 0 0.701964 5.856568 11.966870 39 1 0 3.172406 4.956742 8.560396 40 1 0 1.461712 5.952117 7.064906 41 1 0 1.964093 8.734170 2.460247 42 1 0 0.507707 10.988538 -0.889970 43 1 0 -1.569444 11.556207 0.430771 44 1 0 -0.968702 11.062302 4.851995 45 1 0 -0.299181 10.072545 6.164132 46 1 0 -0.480910 6.483533 3.640649 47 1 0 -2.257154 6.472973 3.592354 48 1 0 -1.339872 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876320 0.000000 3 F 8.733053 5.428600 0.000000 4 O 4.630259 4.240517 4.789894 0.000000 5 N 5.402652 3.892651 5.497186 2.810651 0.000000 6 N 5.873997 5.190189 6.102675 3.049991 1.348858 7 N 7.592671 5.337421 5.332931 4.367343 2.190175 8 N 2.554329 5.226888 7.409155 2.743292 4.323688 9 N 9.347558 12.624352 13.066383 8.946685 10.038207 10 C 7.160642 5.850421 5.962789 3.965370 2.078518 11 C 6.566328 4.031910 4.998063 3.704708 1.346617 12 C 4.052663 3.011241 5.787036 2.423318 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472750 14 C 2.852112 2.984948 5.901584 2.439508 3.829681 15 C 3.745286 3.807806 5.654891 2.936637 5.020582 16 C 1.737582 4.194405 7.176419 2.928045 4.234387 17 C 1.716066 6.288840 9.528512 4.955545 5.850762 18 C 2.542776 6.302964 8.769454 4.044556 5.262207 19 C 8.187575 11.508561 12.173128 7.912796 9.039706 20 C 3.981365 7.578746 9.445948 4.705145 5.949940 21 C 4.703010 8.659493 10.782497 6.017753 6.920563 22 C 6.077383 9.882365 11.564399 6.897504 7.821469 23 C 6.762399 10.152209 11.145260 6.701485 7.876081 24 C 6.290489 9.251943 9.856559 5.552314 7.035963 25 C 4.973134 7.936500 8.936850 4.422027 6.025521 26 C 5.250413 2.378007 3.626311 2.353176 2.973469 27 C 6.422954 3.628575 2.350430 2.641041 3.578205 28 C 7.600883 4.085239 1.343369 4.027730 4.584545 29 C 7.841016 3.621154 2.353497 4.939727 5.067465 30 C 6.915767 2.347666 3.612191 4.791646 4.657697 31 C 5.583104 1.357314 4.071554 3.680218 3.650579 32 H 7.942176 6.924663 6.600279 4.689053 3.120255 33 H 6.760049 3.424412 4.751358 4.184332 2.135287 34 H 4.108092 4.774543 5.743735 0.976448 3.174345 35 H 2.853263 2.260425 6.240759 3.359221 4.115754 36 H 2.453350 7.199918 10.607940 6.017342 6.769715 37 H 4.429221 8.663752 11.308065 6.518867 7.163510 38 H 6.780964 10.743003 12.603879 7.916833 8.661676 39 H 7.116277 9.699079 9.699578 5.747083 7.376937 40 H 4.908821 7.322817 7.945550 3.584582 5.552019 41 H 6.564437 4.515917 2.595126 2.240545 3.681884 42 H 8.880134 4.510113 2.595047 5.983955 6.030347 43 H 7.353754 2.558719 4.512693 5.761682 5.398387 44 H 4.128065 2.311027 6.100183 3.362676 2.074787 45 H 3.458557 3.834250 6.737496 2.732535 2.040993 46 H 4.225560 4.648896 5.545422 2.588087 5.124803 47 H 3.521804 4.385685 6.632694 3.925125 5.936080 48 H 4.644691 3.483510 4.930932 3.323387 5.219159 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375366 6.341149 0.000000 9 N 9.019423 11.061554 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746185 0.000000 11 C 2.204717 1.319584 5.592617 11.178443 2.084132 12 C 2.423555 3.593246 3.340183 9.959908 3.460160 13 C 3.273606 4.331234 2.941160 9.944810 4.230180 14 C 4.587161 5.834326 2.469415 10.024801 5.678484 15 C 5.694823 6.820100 3.160440 10.332966 6.692412 16 C 4.670933 6.373367 1.303109 8.881512 5.928025 17 C 5.933995 7.965200 2.304646 7.761420 7.254196 18 C 5.140767 7.267144 1.375899 6.858050 6.437819 19 C 8.085535 10.192720 6.473620 1.162818 8.901614 20 C 5.499954 7.730959 2.454549 5.391183 6.706156 21 C 6.380893 8.643417 3.723886 4.831691 7.550419 22 C 7.094451 9.343263 4.867313 3.508666 8.146000 23 C 7.033813 9.216229 5.076317 2.592560 7.976359 24 C 6.240068 8.360865 4.238350 3.511626 7.175102 25 C 5.423043 7.579041 2.857529 4.834713 6.499663 26 C 3.993655 4.247002 4.401533 11.272719 4.574352 27 C 4.330957 4.251165 5.169165 11.432372 4.625663 28 C 5.405760 4.795013 6.524595 12.744364 5.455610 29 C 6.107676 5.300710 7.194160 13.836079 6.161832 30 C 5.873879 5.293096 6.667716 13.713272 6.122741 31 C 4.886842 4.789371 5.334113 12.496516 5.381569 32 H 2.099530 2.149401 6.262768 9.416448 1.081321 33 H 3.232166 2.148167 6.087738 12.132065 3.144527 34 H 3.170838 4.892432 1.907557 8.095981 4.262603 35 H 5.080702 6.104585 3.318464 10.928643 6.122767 36 H 6.794685 8.857577 3.347899 7.720113 8.104419 37 H 6.739637 8.973716 4.064444 5.637741 7.944534 38 H 7.913305 10.150593 5.828674 3.485939 8.936295 39 H 6.520254 8.504392 4.881306 3.491962 7.321252 40 H 5.048276 7.074828 2.508214 5.652096 6.090941 41 H 4.103993 4.282644 4.916502 10.620903 4.393475 42 H 7.047681 6.010574 8.270986 14.835604 6.974838 43 H 6.678178 5.999520 7.427545 14.627640 6.913120 44 H 3.256406 3.979080 4.063077 10.900258 4.124872 45 H 2.506542 4.195762 2.736952 9.142494 3.746159 46 H 5.570224 6.812854 2.964518 9.588523 6.541278 47 H 6.602702 7.828143 3.475391 10.541109 7.667522 48 H 6.034185 6.809731 4.161732 11.278819 6.882244 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312146 1.554536 0.000000 14 C 4.744560 2.547677 1.563347 0.000000 15 C 5.803924 3.914665 2.552177 1.532915 0.000000 16 C 5.405365 2.952300 2.506308 1.501619 2.481512 17 C 7.150905 4.730101 4.783756 3.914676 4.694584 18 C 6.590876 4.327562 4.230882 3.663404 4.349270 19 C 10.221012 8.882944 8.861719 8.894291 9.233812 20 C 7.277401 5.294019 5.231027 4.918120 5.468142 21 C 8.253116 6.317505 6.466838 6.131349 6.768054 22 C 9.116558 7.394207 7.528687 7.325893 7.875920 23 C 9.111740 7.595079 7.563939 7.518567 7.907954 24 C 8.235291 6.768311 6.540714 6.572196 6.834930 25 C 7.275256 5.577270 5.290902 5.211971 5.527417 26 C 3.188179 2.501646 1.520204 2.534989 3.004010 27 C 3.525739 3.553683 2.528182 3.633134 3.692257 28 C 4.165973 4.686668 3.803838 4.786865 4.705524 29 C 4.505561 5.043327 4.345421 5.136838 5.146983 30 C 4.240293 4.364078 3.843954 4.426716 4.675320 31 C 3.591773 3.091884 2.557151 3.118659 3.631001 32 H 3.127989 4.446417 5.156187 6.579646 7.535383 33 H 1.080788 2.853929 3.505595 4.809982 5.814161 34 H 4.282819 2.642688 1.921561 2.497056 3.079462 35 H 4.889788 2.751739 2.170914 1.093525 2.159505 36 H 8.072184 5.684356 5.842801 4.953398 5.700134 37 H 8.499239 6.460287 6.755590 6.299389 7.056413 38 H 9.950475 8.249542 8.489060 8.260849 8.862826 39 H 8.485698 7.238719 6.889353 7.048744 7.169152 40 H 6.736987 5.109256 4.582952 4.582317 4.738388 41 H 3.799920 3.793030 2.719515 3.876429 3.841884 42 H 5.330232 6.088009 5.429666 6.191298 6.119754 43 H 4.920532 5.047142 4.693796 5.099733 5.388938 44 H 2.746468 1.091034 2.192446 2.825202 4.236728 45 H 3.313547 1.091400 2.182636 2.745149 4.180799 46 H 5.955953 4.204274 2.765978 2.164267 1.092166 47 H 6.773957 4.715865 3.508200 2.174454 1.093202 48 H 5.768590 4.234902 2.813301 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590085 2.536006 1.466996 4.228372 0.000000 21 C 4.717328 3.033790 2.501062 3.717870 1.402520 22 C 5.971981 4.411436 3.772109 2.451729 2.423824 23 C 6.315293 5.207346 4.265516 1.429744 2.798631 24 C 5.530533 4.941939 3.759462 2.452933 2.423830 25 C 4.146678 3.759619 2.481339 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219633 6.713636 27 C 4.871670 7.220426 6.527390 10.446381 7.324448 28 C 6.132549 8.521006 7.886762 11.780871 8.709603 29 C 6.577333 8.975925 8.529583 12.832521 9.505162 30 C 5.863232 8.196121 7.934669 12.657103 9.049308 31 C 4.511315 6.823772 6.573833 11.418085 7.715330 32 H 6.709700 7.846679 6.941210 8.667695 6.993610 33 H 5.682929 7.575816 7.146222 11.145553 7.982350 34 H 2.442897 4.162624 3.138765 7.033586 3.729526 35 H 2.120641 4.268975 4.331011 9.784603 5.693749 36 H 3.492915 1.080896 2.214038 6.611034 2.940547 37 H 4.824592 2.748478 2.727339 4.585742 2.161953 38 H 6.864053 5.080811 4.649780 2.670264 3.409433 39 H 6.173896 5.881865 4.631216 2.672937 3.409226 40 H 3.761995 4.024118 2.678822 4.596522 2.151273 41 H 4.893192 7.120246 6.251186 9.678282 6.859645 42 H 7.645712 10.047737 9.610021 13.848983 10.578392 43 H 6.506571 8.755403 8.635979 13.553257 9.826386 44 H 3.375466 5.095150 4.964190 9.807999 6.071029 45 H 2.547187 3.860300 3.476798 8.050763 4.410007 46 H 2.756528 4.804550 4.176141 8.526391 5.058105 47 H 2.705173 4.535835 4.423705 9.433456 5.598741 48 H 3.435112 5.728533 5.400643 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974562 9.008734 8.963621 7.864570 6.662477 27 C 8.640949 9.537848 9.292106 8.082245 7.010792 28 C 10.027326 10.922805 10.652762 9.422825 8.377765 29 C 10.787114 11.783685 11.641017 10.465436 9.337211 30 C 10.268323 11.367639 11.388501 10.305493 9.085036 31 C 8.911241 10.036668 10.119135 9.086594 7.831766 32 H 7.742267 8.164458 7.888697 7.145775 6.668395 33 H 8.991488 9.939580 9.986764 9.087228 8.046045 34 H 5.048917 5.935819 5.782125 4.674046 3.489228 35 H 6.796920 8.063650 8.385670 7.525537 6.151841 36 H 2.940213 4.261086 5.278049 5.286838 4.287465 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595522 7.334661 6.366743 42 H 11.866050 12.850357 12.678665 11.483596 10.378629 43 H 10.999367 12.151545 12.255775 11.218362 9.964482 44 H 7.016451 8.170899 8.492073 7.731297 6.503098 45 H 5.328538 6.429535 6.742461 6.043590 4.859881 46 H 6.422612 7.400996 7.263595 6.095652 4.868616 47 H 6.813672 7.961525 8.092950 7.108720 5.797767 48 H 7.822463 8.915001 8.895403 7.770294 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387771 0.000000 29 C 2.825887 2.430828 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397162 1.386296 32 H 5.547417 5.460578 6.260228 7.057528 7.125530 33 H 3.000190 3.427974 3.797885 3.820772 3.430397 34 H 3.193587 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098277 36 H 7.272191 8.295810 9.591886 10.016896 9.192564 37 H 8.274259 9.082173 10.454838 11.099893 10.456294 38 H 9.983999 10.556223 11.941820 12.773660 12.313369 39 H 8.093602 8.125634 9.411453 10.547163 10.529598 40 H 5.852832 6.089161 7.434677 8.441332 8.278028 41 H 2.146102 1.082972 2.150290 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084653 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933520 4.008660 45 H 3.452445 4.467314 5.684736 6.103757 5.406182 46 H 3.330109 3.688425 4.793554 5.499671 5.265418 47 H 4.012442 4.753064 5.687586 6.012126 5.443942 48 H 2.666550 3.209203 3.973686 4.293696 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421660 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430392 4.888536 4.860093 0.000000 35 H 2.817954 7.099211 4.752639 3.499158 0.000000 36 H 7.822150 8.645608 8.506104 5.201011 5.216192 37 H 9.076253 8.204553 9.175969 5.577201 6.812321 38 H 10.968132 8.909859 10.780413 6.957711 8.937250 39 H 9.388498 7.201504 9.357897 4.970936 8.063246 40 H 7.082243 6.331628 7.461550 2.719889 5.603261 41 H 3.370755 5.081213 3.987953 3.169895 4.529556 42 H 3.392128 7.823530 4.583143 6.932386 6.068622 43 H 2.137026 7.935657 3.984615 6.554314 4.568290 44 H 2.780793 5.160714 2.713954 3.632717 2.584764 45 H 4.089258 4.593542 3.805496 2.543555 3.046178 46 H 4.263645 7.273938 6.122506 2.643130 3.063190 47 H 4.440392 8.506648 6.753656 3.897131 2.522328 48 H 3.087823 7.768058 5.614760 3.740213 2.483017 36 37 38 39 40 36 H 0.000000 37 H 2.326698 0.000000 38 H 4.729053 2.465469 0.000000 39 H 6.300913 4.961570 4.303120 0.000000 40 H 4.752926 4.299387 4.961411 2.480672 0.000000 41 H 8.195431 8.745228 10.012465 7.276043 5.403248 42 H 11.085207 12.184456 13.844610 11.523567 9.463388 43 H 9.702899 11.103587 13.066246 11.494733 9.198124 44 H 5.982647 7.017717 8.972862 8.257050 6.076008 45 H 4.760350 5.417547 7.242135 6.630644 4.570565 46 H 5.820727 6.868745 8.433163 6.315198 3.972622 47 H 5.435592 7.015767 8.903306 7.514022 5.114672 48 H 6.733539 8.114916 9.912835 8.025313 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292691 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542293 7.158944 6.056918 1.774706 0.000000 46 H 3.526579 6.465211 6.100840 4.761348 4.391128 47 H 4.920732 6.937292 6.025597 4.930391 4.837833 48 H 3.563350 5.200217 4.599527 4.427164 4.739133 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738943 0.0661242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923758623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4380018547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000022 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 0.000000015 -0.000003090 -0.000002223 2 9 -0.000000622 -0.000001325 -0.000000830 3 9 0.000002008 0.000003006 0.000001731 4 8 0.000000749 0.000001405 -0.000000002 5 7 -0.000002281 0.000000198 0.000001580 6 7 -0.000002505 0.000001343 0.000001187 7 7 -0.000003038 0.000002178 0.000002461 8 7 0.000000647 -0.000001127 -0.000000819 9 7 -0.000000179 0.000001430 0.000001382 10 6 -0.000002335 0.000002518 0.000002303 11 6 -0.000001588 0.000001493 0.000000841 12 6 -0.000001119 0.000000311 0.000000133 13 6 0.000000544 -0.000000380 -0.000000045 14 6 0.000000605 -0.000001148 -0.000001326 15 6 0.000002388 -0.000001467 -0.000001522 16 6 -0.000000355 -0.000001293 -0.000001124 17 6 -0.000000391 -0.000002675 -0.000001656 18 6 -0.000000208 -0.000001553 -0.000000903 19 6 -0.000000837 0.000001450 0.000000302 20 6 -0.000000269 -0.000000790 -0.000000693 21 6 -0.000000933 -0.000001389 -0.000000429 22 6 -0.000001058 -0.000000664 -0.000000214 23 6 0.000000083 0.000000186 0.000000552 24 6 0.000000555 0.000000803 0.000000672 25 6 0.000000700 0.000000258 0.000000039 26 6 0.000000700 0.000000280 -0.000000040 27 6 0.000001096 0.000001507 0.000000784 28 6 0.000002433 0.000001691 0.000000327 29 6 0.000001259 0.000001079 0.000000783 30 6 0.000000564 0.000000121 -0.000000271 31 6 0.000000804 -0.000000542 -0.000000641 32 1 -0.000003061 0.000002896 0.000002896 33 1 -0.000002121 0.000000782 0.000001231 34 1 0.000000354 0.000000260 0.000000679 35 1 0.000000535 -0.000002040 -0.000001378 36 1 -0.000001010 -0.000003241 -0.000002156 37 1 -0.000001616 -0.000002136 -0.000001145 38 1 -0.000001670 -0.000001024 -0.000000416 39 1 0.000001069 0.000001779 0.000000947 40 1 0.000001194 0.000000566 0.000000158 41 1 0.000001630 0.000001978 0.000001058 42 1 0.000001805 0.000001461 0.000000549 43 1 0.000000500 -0.000000552 -0.000000512 44 1 -0.000001780 -0.000001094 -0.000000080 45 1 -0.000001689 -0.000000855 -0.000000142 46 1 0.000002781 -0.000000244 -0.000000923 47 1 0.000002886 -0.000001682 -0.000001968 48 1 0.000002762 -0.000000665 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000117 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 18 DE= -2.50D-11 DEPred=-3.67D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 7.70D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00219 0.00274 0.00327 0.00558 0.00867 Eigenvalues --- 0.00997 0.01169 0.01340 0.01563 0.01628 Eigenvalues --- 0.01809 0.01879 0.02048 0.02062 0.02068 Eigenvalues --- 0.02126 0.02136 0.02157 0.02170 0.02173 Eigenvalues --- 0.02191 0.02199 0.02202 0.02205 0.02217 Eigenvalues --- 0.02227 0.02237 0.02243 0.02249 0.02352 Eigenvalues --- 0.02381 0.02486 0.02568 0.03180 0.04352 Eigenvalues --- 0.04516 0.04758 0.05196 0.05503 0.05543 Eigenvalues --- 0.05660 0.05896 0.06017 0.06604 0.06969 Eigenvalues --- 0.07248 0.08236 0.08857 0.09389 0.12511 Eigenvalues --- 0.14945 0.15754 0.15924 0.15980 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16012 0.16076 0.16152 0.16525 0.18170 Eigenvalues --- 0.19284 0.20518 0.20971 0.22035 0.22344 Eigenvalues --- 0.22683 0.22918 0.23425 0.23503 0.23800 Eigenvalues --- 0.24015 0.24178 0.24719 0.24783 0.24980 Eigenvalues --- 0.25009 0.25028 0.25262 0.25877 0.26648 Eigenvalues --- 0.27818 0.28289 0.29053 0.30544 0.30766 Eigenvalues --- 0.31655 0.32426 0.33360 0.34439 0.34487 Eigenvalues --- 0.34587 0.34652 0.34935 0.35014 0.35291 Eigenvalues --- 0.35360 0.35364 0.35396 0.35428 0.35445 Eigenvalues --- 0.35650 0.35893 0.35916 0.35997 0.36265 Eigenvalues --- 0.39645 0.41078 0.41312 0.41673 0.42314 Eigenvalues --- 0.42959 0.43775 0.45372 0.46167 0.46345 Eigenvalues --- 0.46543 0.46792 0.46895 0.47180 0.47639 Eigenvalues --- 0.47858 0.47967 0.48780 0.51073 0.52226 Eigenvalues --- 0.52609 0.53449 0.54285 0.56204 0.59363 Eigenvalues --- 0.64026 0.65179 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.22641745D-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= 2.19019715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14947 A12 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11029 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08924 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07671 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13372 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88153 0.00000 0.00000 0.00001 0.00001 -0.88152 D7 -2.98647 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57855 0.00000 0.00000 -0.00001 -0.00001 -1.57856 D15 2.56457 -0.00000 0.00000 -0.00001 -0.00001 2.56457 D16 0.51372 -0.00000 0.00000 -0.00001 -0.00001 0.51371 D17 1.44568 0.00000 0.00000 -0.00001 -0.00001 1.44567 D18 -0.69438 -0.00000 0.00000 -0.00001 -0.00001 -0.69439 D19 -2.74524 -0.00000 0.00000 -0.00001 -0.00001 -2.74525 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90993 -0.00000 0.00000 -0.00000 -0.00000 0.90993 D31 3.03479 -0.00000 0.00000 -0.00001 -0.00001 3.03478 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13510 D33 3.03616 0.00000 0.00000 -0.00000 -0.00000 3.03616 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12217 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99113 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14823 D37 0.97663 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08993 -0.00000 0.00000 -0.00000 -0.00000 3.08993 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09088 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07768 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00004 -0.00004 2.33740 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81261 -0.00000 0.00000 -0.00004 -0.00004 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00004 -0.00004 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00003 -0.00003 -2.86599 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85405 D74 -0.28638 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30139 -0.00000 0.00000 0.00000 0.00000 -0.30139 D76 2.84137 -0.00000 0.00000 0.00000 0.00000 2.84137 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00428 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13156 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.975398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996286 7.972926 6.691898 2 9 0 -2.042503 10.785538 2.824360 3 9 0 2.437575 9.519149 0.032432 4 8 0 1.047529 8.397427 4.476821 5 7 0 1.088598 11.135393 5.110537 6 7 0 2.078640 10.843466 5.978876 7 7 0 2.756020 12.416660 4.498226 8 7 0 -0.525808 7.362366 6.471547 9 7 0 3.815687 4.289714 11.927144 10 6 0 3.051709 11.639130 5.571712 11 6 0 1.512199 12.064767 4.232925 12 6 0 -0.149033 10.399698 5.133794 13 6 0 -0.089731 9.166105 4.189699 14 6 0 -1.387732 8.311794 4.361174 15 6 0 -1.367134 7.088597 3.437490 16 6 0 -1.515311 7.866026 5.789415 17 6 0 -2.201008 7.294512 8.052842 18 6 0 -0.885711 7.039721 7.759752 19 6 0 3.020119 4.760504 11.221755 20 6 0 0.115654 6.462880 8.663410 21 6 0 -0.086640 6.433776 10.050959 22 6 0 0.860693 5.874094 10.893471 23 6 0 2.039607 5.337467 10.355800 24 6 0 2.257440 5.370789 8.971699 25 6 0 1.301083 5.929614 8.137429 26 6 0 0.045833 9.650210 2.755027 27 6 0 1.187301 9.343384 2.014966 28 6 0 1.327462 9.829062 0.722534 29 6 0 0.361949 10.624950 0.121476 30 6 0 -0.782140 10.938168 0.849588 31 6 0 -0.919447 10.450131 2.139853 32 1 0 4.009151 11.663322 6.073684 33 1 0 0.887960 12.447610 3.438030 34 1 0 0.883801 7.976151 5.342368 35 1 0 -2.247593 8.940673 4.114298 36 1 0 -2.738599 7.100026 8.970180 37 1 0 -0.983327 6.870328 10.480075 38 1 0 0.701987 5.856578 11.966870 39 1 0 3.172376 4.956673 8.560378 40 1 0 1.461691 5.952077 7.064898 41 1 0 1.964103 8.734186 2.460257 42 1 0 0.507711 10.988518 -0.889981 43 1 0 -1.569451 11.556177 0.430748 44 1 0 -0.968719 11.062306 4.851982 45 1 0 -0.299200 10.072557 6.164126 46 1 0 -0.480884 6.483530 3.640666 47 1 0 -2.257127 6.472954 3.592365 48 1 0 -1.339848 7.401334 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876303 0.000000 3 F 8.733049 5.428600 0.000000 4 O 4.630249 4.240518 4.789894 0.000000 5 N 5.402607 3.892659 5.497193 2.810647 0.000000 6 N 5.873948 5.190196 6.102692 3.049993 1.348858 7 N 7.592627 5.337434 5.332944 4.367337 2.190175 8 N 2.554329 5.226896 7.409154 2.743296 4.323701 9 N 9.347557 12.624373 13.066383 8.946693 10.038250 10 C 7.160594 5.850432 5.962810 3.965370 2.078519 11 C 6.566288 4.031921 4.998063 3.704698 1.346617 12 C 4.052623 3.011244 5.787038 2.423316 1.439971 13 C 4.016557 2.880978 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901584 2.439509 3.829682 15 C 3.745310 3.807811 5.654894 2.936638 5.020584 16 C 1.737581 4.194405 7.176419 2.928044 4.234380 17 C 1.716066 6.288832 9.528507 4.955536 5.850729 18 C 2.542776 6.302967 8.769451 4.044554 5.262201 19 C 8.187575 11.508580 12.173127 7.912803 9.039744 20 C 3.981365 7.578755 9.445946 4.705145 5.949950 21 C 4.703011 8.659501 10.782490 6.017747 6.920561 22 C 6.077384 9.882377 11.564392 6.897501 7.821479 23 C 6.762400 10.152226 11.145258 6.701490 7.876113 24 C 6.290489 9.251961 9.856563 5.552328 7.036009 25 C 4.973134 7.936515 8.936854 4.422041 6.025559 26 C 5.250402 2.378007 3.626311 2.353176 2.973475 27 C 6.422946 3.628575 2.350430 2.641041 3.578211 28 C 7.600877 4.085239 1.343368 4.027731 4.584553 29 C 7.841008 3.621154 2.353497 4.939728 5.067475 30 C 6.915756 2.347666 3.612191 4.791646 4.657708 31 C 5.583092 1.357314 4.071554 3.680218 3.650587 32 H 7.942125 6.924675 6.600308 4.689056 3.120256 33 H 6.760016 3.424425 4.751346 4.184319 2.135287 34 H 4.108079 4.774544 5.743734 0.976448 3.174349 35 H 2.853260 2.260427 6.240759 3.359221 4.115756 36 H 2.453350 7.199906 10.607935 6.017332 6.769672 37 H 4.429222 8.663757 11.308053 6.518854 7.163490 38 H 6.780965 10.743014 12.603869 7.916827 8.661678 39 H 7.116276 9.699099 9.699587 5.747104 7.376999 40 H 4.908820 7.322832 7.945561 3.584607 5.552071 41 H 6.564431 4.515917 2.595127 2.240545 3.681886 42 H 8.880128 4.510113 2.595046 5.983955 6.030358 43 H 7.353743 2.558718 4.512692 5.761683 5.398398 44 H 4.128024 2.311031 6.100184 3.362675 2.074788 45 H 3.458506 3.834251 6.737498 2.732533 2.040993 46 H 4.225584 4.648901 5.545426 2.588089 5.124804 47 H 3.521843 4.385690 6.632696 3.925126 5.936081 48 H 4.644711 3.483515 4.930934 3.323388 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375378 6.341158 0.000000 9 N 9.019473 11.061599 7.619272 0.000000 10 C 1.321260 1.358072 5.647924 9.746234 0.000000 11 C 2.204717 1.319584 5.592628 11.178484 2.084132 12 C 2.423555 3.593246 3.340199 9.959945 3.460161 13 C 3.273610 4.331235 2.941168 9.944824 4.230184 14 C 4.587162 5.834328 2.469413 10.024799 5.678486 15 C 5.694826 6.820104 3.160424 10.332938 6.692416 16 C 4.670923 6.373359 1.303110 8.881513 5.928017 17 C 5.933952 7.965163 2.304646 7.761420 7.254154 18 C 5.140755 7.267133 1.375900 6.858049 6.437806 19 C 8.085579 10.192758 6.473620 1.162818 8.901656 20 C 5.499961 7.730963 2.454549 5.391183 6.706160 21 C 6.380883 8.643406 3.723887 4.831690 7.550404 22 C 7.094455 9.343265 4.867314 3.508665 8.146000 23 C 7.033848 9.216258 5.076317 2.592560 7.976390 24 C 6.240124 8.360912 4.238350 3.511625 7.175156 25 C 5.423088 7.579077 2.857529 4.834712 6.499705 26 C 3.993666 4.247011 4.401538 11.272731 4.574365 27 C 4.330971 4.251174 5.169167 11.432378 4.625679 28 C 5.405776 4.795028 6.524596 12.744368 5.455631 29 C 6.107693 5.300730 7.194163 13.836087 6.161854 30 C 5.873894 5.293116 6.667721 13.713286 6.122761 31 C 4.886853 4.789385 5.334119 12.496531 5.381585 32 H 2.099530 2.149402 6.262777 9.416502 1.081321 33 H 3.232166 2.148167 6.087748 12.132102 3.144527 34 H 3.170847 4.892432 1.907558 8.095990 4.262609 35 H 5.080704 6.104591 3.318466 10.928647 6.122771 36 H 6.794632 8.857528 3.347899 7.720114 8.104364 37 H 6.739603 8.973685 4.064445 5.637740 7.944495 38 H 7.913299 10.150585 5.828675 3.485938 8.936282 39 H 6.520333 8.504460 4.881305 3.491961 7.321333 40 H 5.048342 7.074880 2.508213 5.652096 6.091004 41 H 4.104005 4.282647 4.916502 10.620905 4.393488 42 H 7.047699 6.010595 8.270988 14.835612 6.974862 43 H 6.678192 5.999542 7.427550 14.627655 6.913141 44 H 3.256406 3.979083 4.063093 10.900296 4.124874 45 H 2.506539 4.195761 2.736969 9.142535 3.746158 46 H 5.570226 6.812854 2.964499 9.588486 6.541281 47 H 6.602703 7.828146 3.475372 10.541070 7.667525 48 H 6.034191 6.809739 4.161719 11.278790 6.882253 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312143 1.554536 0.000000 14 C 4.744561 2.547677 1.563348 0.000000 15 C 5.803925 3.914666 2.552179 1.532915 0.000000 16 C 5.405359 2.952295 2.506307 1.501619 2.481513 17 C 7.150874 4.730076 4.783746 3.914677 4.694595 18 C 6.590870 4.327561 4.230882 3.663403 4.349265 19 C 10.221048 8.882977 8.861731 8.894289 9.233785 20 C 7.277409 5.294032 5.231032 4.918119 5.468128 21 C 8.253113 6.317510 6.466838 6.131349 6.768045 22 C 9.116565 7.394221 7.528691 7.325893 7.875905 23 C 9.111769 7.595108 7.563950 7.518565 7.907930 24 C 8.235332 6.768349 6.540730 6.572194 6.834901 25 C 7.275289 5.577303 5.290917 5.211968 5.527391 26 C 3.188181 2.501647 1.520205 2.534990 3.004013 27 C 3.525738 3.553685 2.528182 3.633134 3.692259 28 C 4.165976 4.686671 3.803838 4.786866 4.705527 29 C 4.505571 5.043330 4.345421 5.136839 5.146987 30 C 4.240306 4.364081 3.843954 4.426717 4.675324 31 C 3.591783 3.091887 2.557151 3.118660 3.631005 32 H 3.127990 4.446418 5.156193 6.579649 7.535388 33 H 1.080788 2.853930 3.505590 4.809983 5.814161 34 H 4.282817 2.642693 1.921561 2.497051 3.079452 35 H 4.889793 2.751741 2.170915 1.093524 2.159505 36 H 8.072145 5.684324 5.842788 4.953399 5.700150 37 H 8.499219 6.460279 6.755585 6.299390 7.056412 38 H 9.950475 8.249551 8.489062 8.260849 8.862813 39 H 8.485755 7.238767 6.889375 7.048740 7.169117 40 H 6.737032 5.109297 4.582974 4.582314 4.738356 41 H 3.799913 3.793029 2.719514 3.876429 3.841886 42 H 5.330242 6.088012 5.429667 6.191299 6.119757 43 H 4.920547 5.047145 4.693797 5.099734 5.388942 44 H 2.746474 1.091034 2.192446 2.825204 4.236731 45 H 3.313548 1.091400 2.182635 2.745145 4.180795 46 H 5.955951 4.204274 2.765979 2.164268 1.092166 47 H 6.773959 4.715865 3.508201 2.174454 1.093202 48 H 5.768593 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228371 0.000000 21 C 4.717330 3.033791 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452932 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850714 6.218075 5.720988 10.219643 6.713639 27 C 4.871670 7.220420 6.527388 10.446385 7.324448 28 C 6.132549 8.521001 7.886760 11.780875 8.709603 29 C 6.577332 8.975920 8.529582 12.832528 9.505163 30 C 5.863232 8.196114 7.934669 12.657115 9.049313 31 C 4.511314 6.823765 6.573834 11.418098 7.715336 32 H 6.709690 7.846632 6.941194 8.667739 6.993611 33 H 5.682925 7.575792 7.146219 11.145585 7.982359 34 H 2.442892 4.162613 3.138761 7.033593 3.729526 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492915 1.080896 2.214039 6.611035 2.940548 37 H 4.824594 2.748479 2.727339 4.585741 2.161953 38 H 6.864054 5.080811 4.649780 2.670264 3.409433 39 H 6.173895 5.881865 4.631216 2.672937 3.409226 40 H 3.761994 4.024118 2.678822 4.596521 2.151273 41 H 4.893191 7.120240 6.251183 9.678282 6.859643 42 H 7.645712 10.047732 9.610020 13.848989 10.578393 43 H 6.506570 8.755397 8.635981 13.553271 9.826392 44 H 3.375463 5.095126 4.964192 9.808035 6.071044 45 H 2.547178 3.860266 3.476796 8.050801 4.410022 46 H 2.756530 4.804562 4.176134 8.526356 5.058087 47 H 2.705175 4.535854 4.423700 9.433419 5.598723 48 H 3.435112 5.728543 5.400638 10.196864 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974562 9.008736 8.963629 7.864583 6.662488 27 C 8.640945 9.537845 9.292110 8.082254 7.010801 28 C 10.027321 10.922802 10.652765 9.422833 8.377772 29 C 10.787113 11.783686 11.641023 10.465445 9.337219 30 C 10.268325 11.367644 11.388511 10.305506 9.085046 31 C 8.911244 10.036675 10.119146 9.086608 7.831778 32 H 7.742246 8.164453 7.888730 7.145834 6.668439 33 H 8.991489 9.939590 9.986790 9.087264 8.046073 34 H 5.048912 5.935817 5.782132 4.674060 3.489242 35 H 6.796925 8.063655 8.385674 7.525539 6.151841 36 H 2.940214 4.261087 5.278050 5.286840 4.287466 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973112 8.595522 7.334668 6.366749 42 H 11.866048 12.850357 12.678670 11.483604 10.378636 43 H 10.999372 12.151553 12.255787 11.218376 9.964492 44 H 7.016461 8.170917 8.492104 7.731335 6.503130 45 H 5.328544 6.429553 6.742495 6.043633 4.859919 46 H 6.422597 7.400974 7.263564 6.095615 4.868583 47 H 6.813662 7.961507 8.092918 7.108680 5.797731 48 H 7.822454 8.914986 8.895380 7.770266 6.493748 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430828 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397162 1.386296 32 H 5.547432 5.460599 6.260254 7.057555 7.125553 33 H 3.000186 3.427964 3.797878 3.820773 3.430406 34 H 3.193587 3.610130 4.997297 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098277 36 H 7.272182 8.295803 9.591879 10.016888 9.192556 37 H 8.274254 9.082163 10.454829 11.099888 10.456294 38 H 9.983999 10.556218 11.941815 12.773659 12.313373 39 H 8.093619 8.125649 9.411466 10.547177 10.529614 40 H 5.852848 6.089176 7.434690 8.441343 8.278041 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084653 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933523 4.008663 45 H 3.452446 4.467315 5.684738 6.103759 5.406184 46 H 3.330113 3.688428 4.793557 5.499675 5.265422 47 H 4.012445 4.753066 5.687589 6.012129 5.443946 48 H 2.666553 3.209205 3.973689 4.293699 3.897993 31 32 33 34 35 31 C 0.000000 32 H 6.421677 0.000000 33 H 2.990302 4.159762 0.000000 34 H 4.430393 4.888544 4.860089 0.000000 35 H 2.817955 7.099215 4.752645 3.499155 0.000000 36 H 7.822141 8.645547 8.506072 5.201000 5.216191 37 H 9.076253 8.204505 9.175957 5.577190 6.812327 38 H 10.968137 8.909840 10.780417 6.957706 8.937256 39 H 9.388516 7.201596 9.357946 4.970957 8.063246 40 H 7.082258 6.331696 7.461587 2.719916 5.603260 41 H 3.370755 5.081231 3.987937 3.169894 4.529555 42 H 3.392128 7.823560 4.583145 6.932386 6.068622 43 H 2.137026 7.935680 3.984629 6.554314 4.568291 44 H 2.780797 5.160714 2.713961 3.632721 2.584767 45 H 4.089259 4.593539 3.805499 2.543560 3.046176 46 H 4.263648 7.273942 6.122503 2.643118 3.063190 47 H 4.440396 8.506651 6.753659 3.897120 2.522328 48 H 3.087828 7.768068 5.614762 3.740203 2.483017 36 37 38 39 40 36 H 0.000000 37 H 2.326698 0.000000 38 H 4.729054 2.465468 0.000000 39 H 6.300915 4.961570 4.303119 0.000000 40 H 4.752928 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745215 10.012454 7.276057 5.403264 42 H 11.085200 12.184451 13.844608 11.523579 9.463399 43 H 9.702890 11.103589 13.066253 11.494749 9.198135 44 H 5.982616 7.017715 8.972876 8.257096 6.076046 45 H 4.760310 5.417538 7.242147 6.630697 4.570611 46 H 5.820744 6.868738 8.433144 6.315154 3.972581 47 H 5.435617 7.015770 8.903292 7.513972 5.114627 48 H 6.733552 8.114914 9.912822 8.025279 5.639136 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929201 4.489109 0.000000 45 H 4.542292 7.158946 6.056920 1.774706 0.000000 46 H 3.526581 6.465214 6.100844 4.761350 4.391124 47 H 4.920734 6.937295 6.025601 4.930394 4.837828 48 H 3.563351 5.200221 4.599532 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776931 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335680 0.0738940 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4918865025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4375125255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000033 0.000015 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000338 -0.000003158 -0.000002182 2 9 -0.000000347 -0.000001491 -0.000000857 3 9 0.000002264 0.000002918 0.000001577 4 8 0.000000775 0.000000925 0.000000212 5 7 -0.000001449 0.000000183 0.000001152 6 7 -0.000002741 0.000001270 0.000001656 7 7 -0.000002741 0.000002138 0.000001975 8 7 0.000000671 -0.000001099 -0.000000555 9 7 -0.000000232 0.000001507 0.000001300 10 6 -0.000003022 0.000002375 0.000002157 11 6 -0.000001976 0.000001747 0.000001426 12 6 -0.000001319 0.000000152 0.000000192 13 6 0.000000362 -0.000000299 -0.000000180 14 6 0.000000725 -0.000001135 -0.000001291 15 6 0.000002499 -0.000001132 -0.000001383 16 6 0.000000091 -0.000001453 -0.000001027 17 6 -0.000000338 -0.000002730 -0.000001729 18 6 -0.000000149 -0.000001431 -0.000001151 19 6 -0.000000340 0.000001115 0.000000809 20 6 -0.000000257 -0.000000861 -0.000000641 21 6 -0.000001026 -0.000001252 -0.000000691 22 6 -0.000001294 -0.000000601 -0.000000132 23 6 -0.000000118 0.000000330 0.000000357 24 6 0.000000621 0.000000865 0.000000362 25 6 0.000000416 0.000000312 0.000000007 26 6 0.000000467 0.000000374 0.000000158 27 6 0.000001303 0.000001438 0.000000746 28 6 0.000002140 0.000001755 0.000000531 29 6 0.000001238 0.000001149 0.000000636 30 6 0.000000674 0.000000060 -0.000000164 31 6 0.000000530 -0.000000387 -0.000000480 32 1 -0.000003035 0.000002888 0.000002852 33 1 -0.000002091 0.000000813 0.000001156 34 1 0.000000522 0.000000283 0.000000438 35 1 0.000000429 -0.000001887 -0.000001466 36 1 -0.000000963 -0.000003256 -0.000002202 37 1 -0.000001599 -0.000002170 -0.000001151 38 1 -0.000001671 -0.000001051 -0.000000305 39 1 0.000001159 0.000001754 0.000000942 40 1 0.000001224 0.000000624 0.000000166 41 1 0.000001664 0.000001918 0.000001035 42 1 0.000001777 0.000001454 0.000000576 43 1 0.000000535 -0.000000572 -0.000000502 44 1 -0.000001768 -0.000000974 -0.000000143 45 1 -0.000001670 -0.000000744 -0.000000121 46 1 0.000002799 -0.000000273 -0.000000889 47 1 0.000002836 -0.000001714 -0.000001950 48 1 0.000002764 -0.000000677 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000095 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 19 DE= -2.86D-11 DEPred=-1.98D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.51D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00283 0.00333 0.00500 0.00864 Eigenvalues --- 0.00994 0.01170 0.01340 0.01564 0.01628 Eigenvalues --- 0.01810 0.01880 0.02045 0.02060 0.02068 Eigenvalues --- 0.02126 0.02136 0.02157 0.02170 0.02173 Eigenvalues --- 0.02192 0.02199 0.02201 0.02206 0.02217 Eigenvalues --- 0.02227 0.02237 0.02243 0.02250 0.02352 Eigenvalues --- 0.02379 0.02486 0.02577 0.03183 0.04232 Eigenvalues --- 0.04508 0.04772 0.05206 0.05486 0.05543 Eigenvalues --- 0.05660 0.05873 0.06007 0.06582 0.07020 Eigenvalues --- 0.07207 0.08233 0.08860 0.09349 0.12511 Eigenvalues --- 0.14950 0.15736 0.15921 0.15978 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16067 0.16147 0.16578 0.18161 Eigenvalues --- 0.19247 0.20561 0.20940 0.22035 0.22289 Eigenvalues --- 0.22759 0.22918 0.23425 0.23488 0.23799 Eigenvalues --- 0.24065 0.24184 0.24720 0.24787 0.24979 Eigenvalues --- 0.25010 0.25035 0.25261 0.25879 0.26783 Eigenvalues --- 0.27819 0.28309 0.28995 0.30533 0.30771 Eigenvalues --- 0.31642 0.32516 0.33375 0.34436 0.34488 Eigenvalues --- 0.34561 0.34649 0.34878 0.35032 0.35290 Eigenvalues --- 0.35360 0.35366 0.35398 0.35428 0.35447 Eigenvalues --- 0.35657 0.35892 0.35909 0.36007 0.36272 Eigenvalues --- 0.39613 0.41162 0.41212 0.41688 0.42313 Eigenvalues --- 0.42987 0.43793 0.45374 0.46225 0.46260 Eigenvalues --- 0.46554 0.46794 0.46892 0.47173 0.47641 Eigenvalues --- 0.47853 0.47970 0.48800 0.51093 0.52245 Eigenvalues --- 0.52716 0.53234 0.54177 0.56001 0.59378 Eigenvalues --- 0.64016 0.65502 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.05129766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43262890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11029 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88152 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57856 -0.00000 0.00000 -0.00001 -0.00001 -1.57857 D15 2.56457 -0.00000 0.00000 -0.00001 -0.00001 2.56456 D16 0.51371 -0.00000 0.00000 -0.00001 -0.00001 0.51370 D17 1.44567 0.00000 0.00000 -0.00001 -0.00001 1.44566 D18 -0.69439 -0.00000 0.00000 -0.00001 -0.00001 -0.69440 D19 -2.74525 -0.00000 0.00000 -0.00001 -0.00001 -2.74526 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03478 D32 -1.13510 -0.00000 0.00000 -0.00000 -0.00000 -1.13510 D33 3.03616 -0.00000 0.00000 -0.00000 -0.00000 3.03616 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12217 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99113 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14823 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08993 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09088 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11762 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00004 0.00004 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30139 0.00000 0.00000 -0.00000 -0.00000 -0.30139 D76 2.84137 0.00000 0.00000 0.00000 0.00000 2.84137 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13156 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.715764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972877 6.691881 2 9 0 -2.042496 10.785557 2.824375 3 9 0 2.437556 9.519137 0.032420 4 8 0 1.047523 8.397416 4.476814 5 7 0 1.088615 11.135376 5.110541 6 7 0 2.078651 10.843441 5.978884 7 7 0 2.756053 12.416620 4.498226 8 7 0 -0.525811 7.362374 6.471548 9 7 0 3.815705 4.289776 11.927158 10 6 0 3.051731 11.639092 5.571717 11 6 0 1.512228 12.064743 4.232927 12 6 0 -0.149022 10.399693 5.133799 13 6 0 -0.089733 9.166102 4.189700 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367154 7.088610 3.437480 16 6 0 -1.515318 7.866021 5.789412 17 6 0 -2.201024 7.294465 8.052826 18 6 0 -0.885719 7.039708 7.759745 19 6 0 3.020132 4.760552 11.221765 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086657 6.433759 10.050954 22 6 0 0.860681 5.874092 10.893470 23 6 0 2.039615 5.337499 10.355806 24 6 0 2.257461 5.370839 8.971707 25 6 0 1.301097 5.929648 8.137433 26 6 0 0.045829 9.650212 2.755028 27 6 0 1.187291 9.343377 2.014961 28 6 0 1.327450 9.829058 0.722529 29 6 0 0.361942 10.624958 0.121480 30 6 0 -0.782141 10.938185 0.849598 31 6 0 -0.919446 10.450144 2.139862 32 1 0 4.009172 11.663274 6.073690 33 1 0 0.887994 12.447589 3.438030 34 1 0 0.883797 7.976143 5.342363 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738620 7.099958 8.970156 37 1 0 -0.983358 6.870286 10.480065 38 1 0 0.701965 5.856562 11.966867 39 1 0 3.172411 4.956750 8.560391 40 1 0 1.461716 5.952126 7.064904 41 1 0 1.964089 8.734170 2.460246 42 1 0 0.507701 10.988528 -0.889977 43 1 0 -1.569448 11.556202 0.430764 44 1 0 -0.968704 11.062310 4.851992 45 1 0 -0.299190 10.072550 6.164130 46 1 0 -0.480905 6.483538 3.640648 47 1 0 -2.257149 6.472972 3.592356 48 1 0 -1.339872 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630258 4.240518 4.789894 0.000000 5 N 5.402647 3.892658 5.497197 2.810645 0.000000 6 N 5.873983 5.190196 6.102706 3.049997 1.348857 7 N 7.592667 5.337435 5.332941 4.367327 2.190175 8 N 2.554329 5.226890 7.409152 2.743292 4.323685 9 N 9.347557 12.624355 13.066380 8.946684 10.038203 10 C 7.160631 5.850432 5.962820 3.965366 2.078518 11 C 6.566330 4.031922 4.998059 3.704689 1.346617 12 C 4.052662 3.011241 5.787040 2.423317 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472750 14 C 2.852112 2.984950 5.901581 2.439509 3.829681 15 C 3.745288 3.807808 5.654884 2.936639 5.020582 16 C 1.737581 4.194407 7.176417 2.928045 4.234384 17 C 1.716066 6.288843 9.528509 4.955544 5.850757 18 C 2.542776 6.302967 8.769451 4.044555 5.262202 19 C 8.187575 11.508564 12.173125 7.912795 9.039701 20 C 3.981365 7.578748 9.445946 4.705143 5.949935 21 C 4.703010 8.659497 10.782496 6.017753 6.920559 22 C 6.077383 9.882369 11.564398 6.897503 7.821466 23 C 6.762399 10.152212 11.145257 6.701484 7.876076 24 C 6.290489 9.251945 9.856554 5.552313 7.035956 25 C 4.973134 7.936501 8.936845 4.422025 6.025514 26 C 5.250413 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641041 3.578214 28 C 7.600883 4.085239 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657709 31 C 5.583106 1.357314 4.071554 3.680218 3.650587 32 H 7.942159 6.924675 6.600321 4.689052 3.120254 33 H 6.760057 3.424426 4.751331 4.184308 2.135287 34 H 4.108089 4.774543 5.743735 0.976449 3.174342 35 H 2.853264 2.260428 6.240757 3.359221 4.115756 36 H 2.453350 7.199920 10.607938 6.017341 6.769708 37 H 4.429221 8.663758 11.308065 6.518866 7.163508 38 H 6.780964 10.743008 12.603879 7.916833 8.661673 39 H 7.116277 9.699079 9.699571 5.747080 7.376929 40 H 4.908821 7.322817 7.945543 3.584579 5.552010 41 H 6.564435 4.515917 2.595127 2.240545 3.681890 42 H 8.880134 4.510113 2.595047 5.983955 6.030360 43 H 7.353756 2.558719 4.512693 5.761683 5.398398 44 H 4.128069 2.311028 6.100185 3.362676 2.074788 45 H 3.458551 3.834248 6.737500 2.732534 2.040992 46 H 4.225563 4.648896 5.545411 2.588087 5.124800 47 H 3.521807 4.385688 6.632686 3.925125 5.936079 48 H 4.644692 3.483510 4.930925 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341139 0.000000 9 N 9.019415 11.061532 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746165 0.000000 11 C 2.204717 1.319584 5.592611 11.178430 2.084132 12 C 2.423553 3.593245 3.340187 9.959913 3.460159 13 C 3.273612 4.331230 2.941161 9.944811 4.230183 14 C 4.587162 5.834324 2.469415 10.024801 5.678484 15 C 5.694827 6.820096 3.160438 10.332963 6.692413 16 C 4.670926 6.373361 1.303110 8.881512 5.928017 17 C 5.933977 7.965191 2.304646 7.761420 7.254179 18 C 5.140753 7.267131 1.375899 6.858049 6.437803 19 C 8.085526 10.192698 6.473620 1.162818 8.901593 20 C 5.499941 7.730943 2.454549 5.391183 6.706138 21 C 6.380879 8.643403 3.723887 4.831690 7.550400 22 C 7.094438 9.343247 4.867314 3.508665 8.145980 23 C 7.033802 9.216208 5.076317 2.592560 7.976338 24 C 6.240059 8.360841 4.238350 3.511625 7.175081 25 C 5.423033 7.579019 2.857529 4.834713 6.499643 26 C 3.993671 4.247007 4.401533 11.272720 4.574366 27 C 4.330981 4.251169 5.169164 11.432371 4.625684 28 C 5.405787 4.795025 6.524593 12.744362 5.455638 29 C 6.107701 5.300729 7.194159 13.836078 6.161860 30 C 5.873898 5.293116 6.667717 13.713273 6.122765 31 C 4.886856 4.789384 5.334114 12.496518 5.381586 32 H 2.099530 2.149401 6.262755 9.416421 1.081321 33 H 3.232166 2.148167 6.087733 12.132053 3.144527 34 H 3.170842 4.892418 1.907555 8.095981 4.262598 35 H 5.080703 6.104590 3.318465 10.928644 6.122770 36 H 6.794665 8.857567 3.347899 7.720114 8.104399 37 H 6.739621 8.973707 4.064444 5.637740 7.944516 38 H 7.913291 10.150579 5.828674 3.485938 8.936275 39 H 6.520247 8.504364 4.881305 3.491962 7.321232 40 H 5.048269 7.074803 2.508213 5.652096 6.090923 41 H 4.104018 4.282641 4.916499 10.620901 4.393494 42 H 7.047707 6.010595 8.270985 14.835603 6.974869 43 H 6.678195 5.999543 7.427546 14.627641 6.913144 44 H 3.256403 3.979085 4.063083 10.900264 4.124873 45 H 2.506535 4.195761 2.736954 9.142501 3.746155 46 H 5.570227 6.812841 2.964517 9.588519 6.541275 47 H 6.602703 7.828139 3.475387 10.541102 7.667521 48 H 6.034194 6.809730 4.161730 11.278816 6.882251 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312139 1.554537 0.000000 14 C 4.744558 2.547678 1.563347 0.000000 15 C 5.803918 3.914666 2.552177 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481512 17 C 7.150903 4.730102 4.783756 3.914677 4.694585 18 C 6.590870 4.327564 4.230883 3.663404 4.349269 19 C 10.220999 8.882949 8.861720 8.894291 9.233808 20 C 7.277393 5.294023 5.231028 4.918120 5.468140 21 C 8.253111 6.317510 6.466839 6.131350 6.768052 22 C 9.116551 7.394212 7.528689 7.325893 7.875918 23 C 9.111728 7.595084 7.563940 7.518567 7.907951 24 C 8.235275 6.768313 6.540713 6.572196 6.834927 25 C 7.275241 5.577272 5.290902 5.211970 5.527415 26 C 3.188177 2.501648 1.520205 2.534989 3.004008 27 C 3.525732 3.553686 2.528182 3.633132 3.692251 28 C 4.165972 4.686672 3.803838 4.786863 4.705518 29 C 4.505568 5.043330 4.345421 5.136837 5.146979 30 C 4.240304 4.364080 3.843954 4.426715 4.675318 31 C 3.591781 3.091886 2.557151 3.118659 3.631000 32 H 3.127989 4.446416 5.156191 6.579646 7.535385 33 H 1.080788 2.853930 3.505583 4.809979 5.814150 34 H 4.282806 2.642690 1.921561 2.497054 3.079460 35 H 4.889793 2.751741 2.170915 1.093524 2.159505 36 H 8.072182 5.684356 5.842800 4.953398 5.700136 37 H 8.499239 6.460293 6.755592 6.299390 7.056412 38 H 9.950471 8.249548 8.489062 8.260850 8.862823 39 H 8.485677 7.238721 6.889352 7.048742 7.169149 40 H 6.736967 5.109256 4.582951 4.582316 4.738386 41 H 3.799907 3.793032 2.719515 3.876426 3.841878 42 H 5.330240 6.088012 5.429667 6.191296 6.119749 43 H 4.920547 5.047144 4.693797 5.099733 5.388937 44 H 2.746477 1.091034 2.192447 2.825206 4.236731 45 H 3.313549 1.091400 2.182635 2.745146 4.180796 46 H 5.955940 4.204274 2.765976 2.164267 1.092166 47 H 6.773953 4.715865 3.508200 2.174454 1.093202 48 H 5.768585 4.234903 2.813302 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612364 5.695244 0.000000 20 C 3.590085 2.536006 1.466996 4.228372 0.000000 21 C 4.717328 3.033790 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315293 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941939 3.759462 2.452933 2.423830 25 C 4.146678 3.759619 2.481339 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219633 6.713636 27 C 4.871669 7.220424 6.527389 10.446379 7.324446 28 C 6.132548 8.521005 7.886761 11.780869 8.709601 29 C 6.577332 8.975925 8.529582 12.832520 9.505161 30 C 5.863233 8.196121 7.934669 12.657104 9.049309 31 C 4.511316 6.823774 6.573834 11.418086 7.715331 32 H 6.709690 7.846656 6.941189 8.667667 6.993586 33 H 5.682928 7.575821 7.146220 11.145541 7.982345 34 H 2.442895 4.162621 3.138763 7.033585 3.729524 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824592 2.748477 2.727339 4.585742 2.161953 38 H 6.864053 5.080811 4.649780 2.670264 3.409433 39 H 6.173896 5.881865 4.631216 2.672937 3.409226 40 H 3.761995 4.024119 2.678822 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678279 6.859642 42 H 7.645711 10.047737 9.610020 13.848982 10.578390 43 H 6.506571 8.755404 8.635981 13.553258 9.826388 44 H 3.375471 5.095155 4.964196 9.808006 6.071035 45 H 2.547185 3.860298 3.476800 8.050770 4.410011 46 H 2.756530 4.804552 4.176142 8.526387 5.058104 47 H 2.705172 4.535834 4.423702 9.433449 5.598736 48 H 3.435112 5.728534 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974563 9.008735 8.963621 7.864569 6.662476 27 C 8.640949 9.537848 9.292105 8.082242 7.010789 28 C 10.027326 10.922805 10.652761 9.422822 8.377762 29 C 10.787115 11.783686 11.641016 10.465433 9.337208 30 C 10.268325 11.367641 11.388502 10.305492 9.085035 31 C 8.911244 10.036671 10.119136 9.086593 7.831766 32 H 7.742240 8.164430 7.888670 7.145749 6.668371 33 H 8.991489 9.939578 9.986754 9.087212 8.046030 34 H 5.048916 5.935819 5.782125 4.674045 3.489226 35 H 6.796921 8.063651 8.385670 7.525536 6.151840 36 H 2.940213 4.261086 5.278050 5.286840 4.287466 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595519 7.334656 6.366738 42 H 11.866051 12.850357 12.678664 11.483593 10.378626 43 H 10.999370 12.151548 12.255777 11.218362 9.964481 44 H 7.016459 8.170907 8.492080 7.731302 6.503102 45 H 5.328543 6.429542 6.742468 6.043595 4.859885 46 H 6.422611 7.400994 7.263592 6.095649 4.868614 47 H 6.813667 7.961519 8.092944 7.108714 5.797762 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430828 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547434 5.460606 6.260264 7.057563 7.125558 33 H 3.000175 3.427949 3.797863 3.820762 3.430398 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274262 9.082173 10.454839 11.099895 10.456298 38 H 9.984001 10.556224 11.941821 12.773662 12.313372 39 H 8.093599 8.125630 9.411448 10.547159 10.529595 40 H 5.852829 6.089156 7.434672 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956234 4.883205 4.933522 4.008661 45 H 3.452446 4.467317 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793545 5.499663 5.265413 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421679 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888532 4.860076 0.000000 35 H 2.817955 7.099213 4.752646 3.499157 0.000000 36 H 7.822151 8.645581 8.506110 5.201008 5.216193 37 H 9.076257 8.204525 9.175975 5.577200 6.812323 38 H 10.968136 8.909830 10.780414 6.957711 8.937251 39 H 9.388497 7.201480 9.357875 4.970934 8.063244 40 H 7.082241 6.331607 7.461529 2.719886 5.603260 41 H 3.370755 5.081239 3.987923 3.169895 4.529554 42 H 3.392128 7.823569 4.583134 6.932386 6.068622 43 H 2.137026 7.935684 3.984625 6.554315 4.568291 44 H 2.780795 5.160713 2.713966 3.632720 2.584769 45 H 4.089257 4.593535 3.805501 2.543557 3.046175 46 H 4.263641 7.273936 6.122487 2.643126 3.063190 47 H 4.440393 8.506647 6.753651 3.897126 2.522329 48 H 3.087821 7.768067 5.614748 3.740212 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326697 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300915 4.961570 4.303120 0.000000 40 H 4.752928 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745227 10.012464 7.276037 5.403242 42 H 11.085206 12.184458 13.844611 11.523562 9.463383 43 H 9.702901 11.103592 13.066250 11.494730 9.198121 44 H 5.982651 7.017726 8.972871 8.257053 6.076010 45 H 4.760347 5.417553 7.242143 6.630648 4.570567 46 H 5.820730 6.868745 8.433161 6.315194 3.972619 47 H 5.435592 7.015763 8.903301 7.514015 5.114668 48 H 6.733539 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526569 6.465202 6.100836 4.761350 4.391126 47 H 4.920726 6.937288 6.025598 4.930395 4.837829 48 H 3.563346 5.200211 4.599524 4.427166 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923071829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379331871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1101 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000003007 -0.000002186 2 9 -0.000000439 -0.000001400 -0.000000886 3 9 0.000002249 0.000002953 0.000001573 4 8 0.000000659 0.000001006 0.000000354 5 7 -0.000002139 0.000000579 0.000001142 6 7 -0.000002307 0.000001437 0.000001249 7 7 -0.000002880 0.000002374 0.000002526 8 7 0.000000359 -0.000000909 -0.000000702 9 7 -0.000000305 0.000001514 0.000001249 10 6 -0.000002352 0.000002209 0.000002349 11 6 -0.000001985 0.000001171 0.000001111 12 6 -0.000001471 -0.000000235 0.000000185 13 6 0.000000438 -0.000000030 -0.000000119 14 6 0.000000704 -0.000001336 -0.000001059 15 6 0.000002478 -0.000001165 -0.000001366 16 6 0.000000120 -0.000001541 -0.000001362 17 6 -0.000000431 -0.000002660 -0.000001690 18 6 -0.000000158 -0.000001599 -0.000001034 19 6 -0.000000371 0.000001152 0.000000761 20 6 -0.000000149 -0.000000806 -0.000000625 21 6 -0.000000976 -0.000001357 -0.000000685 22 6 -0.000001007 -0.000000666 -0.000000214 23 6 -0.000000241 0.000000386 0.000000359 24 6 0.000000533 0.000000850 0.000000548 25 6 0.000000528 0.000000319 0.000000096 26 6 0.000000689 0.000000282 0.000000061 27 6 0.000001283 0.000001512 0.000000669 28 6 0.000002002 0.000001717 0.000000724 29 6 0.000001400 0.000001102 0.000000551 30 6 0.000000705 0.000000061 -0.000000265 31 6 0.000000550 -0.000000476 -0.000000348 32 1 -0.000003005 0.000002967 0.000002871 33 1 -0.000002099 0.000000793 0.000001165 34 1 0.000000447 0.000000510 0.000000267 35 1 0.000000483 -0.000001878 -0.000001446 36 1 -0.000000959 -0.000003279 -0.000002149 37 1 -0.000001625 -0.000002155 -0.000001128 38 1 -0.000001653 -0.000001051 -0.000000355 39 1 0.000001111 0.000001733 0.000000972 40 1 0.000001190 0.000000568 0.000000177 41 1 0.000001610 0.000001994 0.000001026 42 1 0.000001760 0.000001465 0.000000599 43 1 0.000000476 -0.000000544 -0.000000527 44 1 -0.000001745 -0.000001005 -0.000000212 45 1 -0.000001708 -0.000000733 -0.000000107 46 1 0.000002743 -0.000000288 -0.000000940 47 1 0.000002814 -0.000001790 -0.000001985 48 1 0.000002765 -0.000000746 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000059 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 20 DE= -1.64D-11 DEPred=-1.72D-11 R= 9.54D-01 Trust test= 9.54D-01 RLast= 8.54D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00273 0.00326 0.00504 0.00865 Eigenvalues --- 0.00995 0.01169 0.01341 0.01575 0.01628 Eigenvalues --- 0.01811 0.01882 0.02049 0.02069 0.02075 Eigenvalues --- 0.02126 0.02136 0.02157 0.02171 0.02173 Eigenvalues --- 0.02193 0.02199 0.02202 0.02206 0.02217 Eigenvalues --- 0.02227 0.02237 0.02243 0.02251 0.02354 Eigenvalues --- 0.02391 0.02485 0.02584 0.03183 0.04292 Eigenvalues --- 0.04492 0.04772 0.05205 0.05487 0.05551 Eigenvalues --- 0.05660 0.05894 0.06013 0.06596 0.06959 Eigenvalues --- 0.07248 0.08234 0.08891 0.09362 0.12527 Eigenvalues --- 0.14956 0.15712 0.15924 0.15979 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16015 0.16062 0.16148 0.16519 0.18176 Eigenvalues --- 0.19353 0.20586 0.20938 0.22035 0.22287 Eigenvalues --- 0.22769 0.22924 0.23417 0.23496 0.23801 Eigenvalues --- 0.24027 0.24191 0.24722 0.24789 0.24978 Eigenvalues --- 0.25011 0.25036 0.25259 0.25879 0.26831 Eigenvalues --- 0.27835 0.28309 0.28995 0.30529 0.30639 Eigenvalues --- 0.31692 0.32556 0.33389 0.34426 0.34490 Eigenvalues --- 0.34562 0.34656 0.34870 0.35054 0.35289 Eigenvalues --- 0.35360 0.35367 0.35399 0.35428 0.35450 Eigenvalues --- 0.35658 0.35892 0.35909 0.35996 0.36283 Eigenvalues --- 0.39518 0.41151 0.41242 0.41684 0.42315 Eigenvalues --- 0.42961 0.43792 0.45375 0.46158 0.46251 Eigenvalues --- 0.46561 0.46793 0.46893 0.47196 0.47648 Eigenvalues --- 0.47857 0.47979 0.48847 0.51085 0.52156 Eigenvalues --- 0.52813 0.53172 0.54151 0.55952 0.59312 Eigenvalues --- 0.64011 0.65342 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.09868197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26596296D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00001 -0.00001 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00000 -0.00000 -1.57857 D15 2.56456 -0.00000 0.00000 -0.00000 -0.00000 2.56455 D16 0.51370 -0.00000 0.00000 -0.00000 -0.00000 0.51370 D17 1.44566 -0.00000 0.00000 -0.00000 -0.00000 1.44566 D18 -0.69440 -0.00000 0.00000 -0.00000 -0.00000 -0.69440 D19 -2.74526 -0.00000 0.00000 -0.00000 -0.00000 -2.74526 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D32 -1.13510 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03616 0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99113 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85405 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30139 0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84137 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.441237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972916 6.691895 2 9 0 -2.042502 10.785543 2.824363 3 9 0 2.437567 9.519142 0.032426 4 8 0 1.047528 8.397429 4.476821 5 7 0 1.088602 11.135389 5.110538 6 7 0 2.078636 10.843466 5.978888 7 7 0 2.756035 12.416644 4.498229 8 7 0 -0.525808 7.362370 6.471548 9 7 0 3.815691 4.289726 11.927146 10 6 0 3.051712 11.639122 5.571725 11 6 0 1.512216 12.064754 4.232921 12 6 0 -0.149031 10.399700 5.133794 13 6 0 -0.089732 9.166106 4.189699 14 6 0 -1.387734 8.311798 4.361174 15 6 0 -1.367139 7.088601 3.437488 16 6 0 -1.515313 7.866027 5.789415 17 6 0 -2.201011 7.294501 8.052839 18 6 0 -0.885712 7.039719 7.759750 19 6 0 3.020122 4.760514 11.221756 20 6 0 0.115654 6.462881 8.663409 21 6 0 -0.086645 6.433768 10.050957 22 6 0 0.860689 5.874089 10.893470 23 6 0 2.039610 5.337474 10.355801 24 6 0 2.257448 5.370805 8.971700 25 6 0 1.301089 5.929627 8.137430 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187296 9.343381 2.014963 28 6 0 1.327456 9.829058 0.722530 29 6 0 0.361944 10.624948 0.121474 30 6 0 -0.782143 10.938170 0.849588 31 6 0 -0.919448 10.450134 2.139854 32 1 0 4.009150 11.663314 6.073706 33 1 0 0.887984 12.447591 3.438018 34 1 0 0.883800 7.976153 5.342368 35 1 0 -2.247594 8.940678 4.114301 36 1 0 -2.738603 7.100009 8.970174 37 1 0 -0.983337 6.870311 10.480072 38 1 0 0.701979 5.856566 11.966868 39 1 0 3.172389 4.956699 8.560381 40 1 0 1.461701 5.952096 7.064899 41 1 0 1.964098 8.734181 2.460253 42 1 0 0.507704 10.988515 -0.889983 43 1 0 -1.569453 11.556180 0.430750 44 1 0 -0.968715 11.062312 4.851981 45 1 0 -0.299201 10.072560 6.164125 46 1 0 -0.480888 6.483534 3.640662 47 1 0 -2.257132 6.472959 3.592364 48 1 0 -1.339856 7.401340 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789895 0.000000 5 N 5.402616 3.892660 5.497198 2.810643 0.000000 6 N 5.873951 5.190199 6.102711 3.049998 1.348858 7 N 7.592636 5.337441 5.332949 4.367327 2.190175 8 N 2.554329 5.226895 7.409153 2.743295 4.323695 9 N 9.347557 12.624370 13.066384 8.946692 10.038240 10 C 7.160599 5.850437 5.962829 3.965369 2.078519 11 C 6.566300 4.031927 4.998057 3.704685 1.346617 12 C 4.052633 3.011242 5.787040 2.423315 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901582 2.439510 3.829681 15 C 3.745304 3.807810 5.654888 2.936640 5.020583 16 C 1.737581 4.194405 7.176418 2.928044 4.234380 17 C 1.716066 6.288836 9.528507 4.955538 5.850735 18 C 2.542776 6.302968 8.769450 4.044554 5.262200 19 C 8.187575 11.508577 12.173128 7.912802 9.039734 20 C 3.981365 7.578754 9.445946 4.705145 5.949945 21 C 4.703010 8.659502 10.782493 6.017750 6.920563 22 C 6.077383 9.882377 11.564395 6.897503 7.821478 23 C 6.762400 10.152224 11.145259 6.701489 7.876104 24 C 6.290489 9.251957 9.856560 5.552324 7.035993 25 C 4.973134 7.936511 8.936851 4.422036 6.025544 26 C 5.250405 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578214 28 C 7.600878 4.085239 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067479 30 C 6.915759 2.347666 3.612191 4.791647 4.657712 31 C 5.583095 1.357314 4.071554 3.680218 3.650590 32 H 7.942127 6.924681 6.600334 4.689057 3.120255 33 H 6.760031 3.424431 4.751324 4.184302 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174344 35 H 2.853261 2.260427 6.240757 3.359221 4.115757 36 H 2.453350 7.199910 10.607935 6.017334 6.769681 37 H 4.429221 8.663760 11.308059 6.518859 7.163498 38 H 6.780964 10.743016 12.603874 7.916830 8.661680 39 H 7.116277 9.699093 9.699581 5.747097 7.376977 40 H 4.908821 7.322827 7.945553 3.584598 5.552049 41 H 6.564431 4.515917 2.595127 2.240546 3.681889 42 H 8.880128 4.510113 2.595046 5.983955 6.030363 43 H 7.353746 2.558719 4.512692 5.761683 5.398402 44 H 4.128039 2.311029 6.100184 3.362675 2.074789 45 H 3.458516 3.834247 6.737500 2.732533 2.040992 46 H 4.225579 4.648899 5.545418 2.588090 5.124802 47 H 3.521834 4.385689 6.632691 3.925127 5.936080 48 H 4.644706 3.483513 4.930929 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375371 6.341148 0.000000 9 N 9.019459 11.061576 7.619272 0.000000 10 C 1.321260 1.358072 5.647915 9.746213 0.000000 11 C 2.204717 1.319584 5.592620 11.178468 2.084132 12 C 2.423554 3.593246 3.340197 9.959942 3.460160 13 C 3.273614 4.331232 2.941166 9.944823 4.230186 14 C 4.587163 5.834327 2.469414 10.024800 5.678486 15 C 5.694830 6.820101 3.160428 10.332944 6.692418 16 C 4.670921 6.373358 1.303110 8.881513 5.928014 17 C 5.933953 7.965168 2.304645 7.761420 7.254154 18 C 5.140750 7.267128 1.375899 6.858050 6.437800 19 C 8.085565 10.192737 6.473620 1.162818 8.901635 20 C 5.499952 7.730953 2.454549 5.391183 6.706148 21 C 6.380880 8.643403 3.723887 4.831690 7.550398 22 C 7.094449 9.343258 4.867314 3.508665 8.145990 23 C 7.033835 9.216239 5.076317 2.592560 7.976371 24 C 6.240105 8.360883 4.238350 3.511625 7.175129 25 C 5.423070 7.579053 2.857529 4.834713 6.499681 26 C 3.993675 4.247013 4.401536 11.272730 4.574373 27 C 4.330986 4.251176 5.169166 11.432378 4.625692 28 C 5.405793 4.795034 6.524595 12.744369 5.455648 29 C 6.107707 5.300739 7.194161 13.836087 6.161870 30 C 5.873904 5.293125 6.667719 13.713285 6.122774 31 C 4.886860 4.789392 5.334117 12.496530 5.381594 32 H 2.099530 2.149402 6.262766 9.416475 1.081321 33 H 3.232165 2.148167 6.087741 12.132087 3.144527 34 H 3.170848 4.892422 1.907556 8.095989 4.262604 35 H 5.080704 6.104592 3.318466 10.928647 6.122772 36 H 6.794634 8.857536 3.347899 7.720114 8.104366 37 H 6.739606 8.973692 4.064446 5.637740 7.944498 38 H 7.913296 10.150583 5.828675 3.485938 8.936277 39 H 6.520309 8.504423 4.881305 3.491962 7.321298 40 H 5.048319 7.074848 2.508213 5.652096 6.090974 41 H 4.104021 4.282644 4.916501 10.620906 4.393500 42 H 7.047713 6.010606 8.270986 14.835611 6.974880 43 H 6.678200 5.999553 7.427549 14.627654 6.913153 44 H 3.256403 3.979086 4.063094 10.900295 4.124873 45 H 2.506535 4.195760 2.736967 9.142533 3.746154 46 H 5.570231 6.812847 2.964504 9.588494 6.541281 47 H 6.602705 7.828143 3.475375 10.541076 7.667525 48 H 6.034197 6.809737 4.161722 11.278797 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744559 2.547678 1.563348 0.000000 15 C 5.803920 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730085 4.783749 3.914677 4.694592 18 C 6.590868 4.327565 4.230883 3.663404 4.349265 19 C 10.221033 8.882975 8.861730 8.894290 9.233790 20 C 7.277402 5.294033 5.231032 4.918119 5.468131 21 C 8.253114 6.317516 6.466841 6.131350 6.768046 22 C 9.116563 7.394225 7.528693 7.325893 7.875908 23 C 9.111755 7.595106 7.563950 7.518566 7.907935 24 C 8.235311 6.768342 6.540726 6.572194 6.834908 25 C 7.275269 5.577296 5.290913 5.211968 5.527397 26 C 3.188177 2.501648 1.520205 2.534989 3.004011 27 C 3.525731 3.553686 2.528182 3.633133 3.692255 28 C 4.165972 4.686672 3.803838 4.786864 4.705522 29 C 4.505570 5.043330 4.345421 5.136837 5.146982 30 C 4.240309 4.364081 3.843954 4.426715 4.675321 31 C 3.591785 3.091887 2.557151 3.118660 3.631003 32 H 3.127990 4.446417 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505581 4.809979 5.814151 34 H 4.282807 2.642693 1.921561 2.497051 3.079454 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072156 5.684334 5.842792 4.953398 5.700145 37 H 8.499229 6.460289 6.755590 6.299391 7.056411 38 H 9.950478 8.249557 8.489065 8.260850 8.862815 39 H 8.485725 7.238756 6.889369 7.048741 7.169125 40 H 6.737004 5.109286 4.582966 4.582314 4.738364 41 H 3.799903 3.793031 2.719514 3.876427 3.841882 42 H 5.330243 6.088013 5.429666 6.191297 6.119753 43 H 4.920553 5.047145 4.693797 5.099733 5.388940 44 H 2.746478 1.091034 2.192447 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745144 4.180795 46 H 5.955942 4.204275 2.765979 2.164268 1.092165 47 H 6.773955 4.715866 3.508201 2.174454 1.093202 48 H 5.768588 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720988 10.219642 6.713639 27 C 4.871669 7.220421 6.527388 10.446385 7.324448 28 C 6.132548 8.521002 7.886760 11.780875 8.709602 29 C 6.577332 8.975921 8.529582 12.832528 9.505163 30 C 5.863232 8.196116 7.934670 12.657114 9.049312 31 C 4.511314 6.823768 6.573834 11.418097 7.715335 32 H 6.709687 7.846629 6.941185 8.667713 6.993596 33 H 5.682925 7.575804 7.146219 11.145571 7.982354 34 H 2.442892 4.162614 3.138760 7.033592 3.729525 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824594 2.748477 2.727339 4.585742 2.161953 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881865 4.631216 2.672937 3.409226 40 H 3.761995 4.024119 2.678822 4.596521 2.151273 41 H 4.893190 7.120240 6.251182 9.678283 6.859642 42 H 7.645711 10.047733 9.610020 13.848989 10.578392 43 H 6.506570 8.755399 8.635981 13.553269 9.826391 44 H 3.375468 5.095138 4.964198 9.808033 6.071046 45 H 2.547179 3.860276 3.476800 8.050799 4.410023 46 H 2.756531 4.804560 4.176136 8.526364 5.058091 47 H 2.705174 4.535847 4.423699 9.433425 5.598724 48 H 3.435112 5.728540 5.400639 10.196870 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963629 7.864579 6.662484 27 C 8.640947 9.537848 9.292110 8.082251 7.010797 28 C 10.027324 10.922805 10.652765 9.422829 8.377768 29 C 10.787115 11.783688 11.641022 10.465441 9.337215 30 C 10.268327 11.367646 11.388510 10.305502 9.085043 31 C 8.911246 10.036676 10.119145 9.086604 7.831774 32 H 7.742236 8.164439 7.888706 7.145803 6.668412 33 H 8.991493 9.939590 9.986778 9.087243 8.046054 34 H 5.048914 5.935819 5.782131 4.674056 3.489237 35 H 6.796925 8.063654 8.385673 7.525538 6.151841 36 H 2.940213 4.261086 5.278051 5.286840 4.287467 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595522 7.334664 6.366745 42 H 11.866050 12.850359 12.678670 11.483600 10.378632 43 H 10.999374 12.151554 12.255786 11.218372 9.964489 44 H 7.016467 8.170921 8.492103 7.731330 6.503125 45 H 5.328550 6.429557 6.742494 6.043627 4.859913 46 H 6.422600 7.400978 7.263571 6.095624 4.868592 47 H 6.813661 7.961507 8.092923 7.108687 5.797739 48 H 7.822456 8.914989 8.895386 7.770273 6.493754 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460617 6.260277 7.057576 7.125569 33 H 3.000173 3.427943 3.797858 3.820760 3.430400 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272184 8.295804 9.591881 10.016889 9.192558 37 H 8.274259 9.082169 10.454834 11.099893 10.456298 38 H 9.984003 10.556222 11.941819 12.773662 12.313376 39 H 8.093613 8.125643 9.411459 10.547170 10.529608 40 H 5.852841 6.089168 7.434682 8.441337 8.278035 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933522 4.008662 45 H 3.452445 4.467316 5.684739 6.103759 5.406183 46 H 3.330109 3.688422 4.793551 5.499669 5.265418 47 H 4.012444 4.753063 5.687584 6.012125 5.443943 48 H 2.666551 3.209202 3.973684 4.293694 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888540 4.860075 0.000000 35 H 2.817955 7.099216 4.752647 3.499155 0.000000 36 H 7.822144 8.645545 8.506087 5.201001 5.216192 37 H 9.076257 8.204503 9.175970 5.577194 6.812327 38 H 10.968140 8.909830 10.780422 6.957709 8.937256 39 H 9.388510 7.201557 9.357916 4.970951 8.063246 40 H 7.082252 6.331664 7.461560 2.719906 5.603260 41 H 3.370755 5.081250 3.987914 3.169895 4.529554 42 H 3.392128 7.823583 4.583133 6.932386 6.068621 43 H 2.137027 7.935694 3.984629 6.554314 4.568290 44 H 2.780795 5.160713 2.713969 3.632722 2.584770 45 H 4.089257 4.593535 3.805502 2.543560 3.046173 46 H 4.263645 7.273944 6.122487 2.643121 3.063190 47 H 4.440394 8.506652 6.753652 3.897122 2.522329 48 H 3.087824 7.768076 5.614750 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326696 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303119 0.000000 40 H 4.752929 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745220 10.012459 7.276050 5.403255 42 H 11.085201 12.184456 13.844612 11.523573 9.463392 43 H 9.702893 11.103593 13.066256 11.494743 9.198130 44 H 5.982629 7.017727 8.972883 8.257087 6.076037 45 H 4.760321 5.417549 7.242154 6.630687 4.570600 46 H 5.820740 6.868739 8.433148 6.315164 3.972592 47 H 5.435609 7.015765 8.903291 7.513982 5.114638 48 H 6.733548 8.114914 9.912824 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929200 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526575 6.465208 6.100840 4.761352 4.391125 47 H 4.920730 6.937291 6.025599 4.930396 4.837827 48 H 3.563349 5.200215 4.599528 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919008753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4375268970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000297 -0.000003234 -0.000002153 2 9 -0.000000287 -0.000001471 -0.000000956 3 9 0.000002386 0.000002883 0.000001492 4 8 0.000000737 0.000000768 0.000000304 5 7 -0.000001522 0.000000353 0.000000923 6 7 -0.000002529 0.000001339 0.000001822 7 7 -0.000002612 0.000002058 0.000002026 8 7 0.000000549 -0.000001062 -0.000000808 9 7 -0.000000347 0.000001590 0.000001190 10 6 -0.000003012 0.000002357 0.000002078 11 6 -0.000002132 0.000001730 0.000001648 12 6 -0.000001422 -0.000000183 0.000000134 13 6 0.000000210 -0.000000162 -0.000000177 14 6 0.000000775 -0.000001206 -0.000001141 15 6 0.000002459 -0.000000974 -0.000001300 16 6 0.000000291 -0.000001423 -0.000001137 17 6 -0.000000557 -0.000002611 -0.000001760 18 6 -0.000000177 -0.000001429 -0.000001052 19 6 -0.000000124 0.000000964 0.000001005 20 6 -0.000000230 -0.000000882 -0.000000566 21 6 -0.000001032 -0.000001271 -0.000000634 22 6 -0.000001221 -0.000000634 -0.000000155 23 6 -0.000000297 0.000000430 0.000000282 24 6 0.000000635 0.000000868 0.000000387 25 6 0.000000523 0.000000267 -0.000000009 26 6 0.000000555 0.000000350 0.000000116 27 6 0.000001374 0.000001414 0.000000687 28 6 0.000001890 0.000001797 0.000000754 29 6 0.000001337 0.000001157 0.000000526 30 6 0.000000727 0.000000028 -0.000000148 31 6 0.000000381 -0.000000344 -0.000000401 32 1 -0.000003040 0.000002898 0.000002828 33 1 -0.000002093 0.000000862 0.000001125 34 1 0.000000544 0.000000378 0.000000320 35 1 0.000000459 -0.000001888 -0.000001470 36 1 -0.000000930 -0.000003285 -0.000002159 37 1 -0.000001616 -0.000002159 -0.000001138 38 1 -0.000001665 -0.000001048 -0.000000305 39 1 0.000001169 0.000001742 0.000000949 40 1 0.000001218 0.000000632 0.000000103 41 1 0.000001655 0.000001935 0.000001031 42 1 0.000001752 0.000001459 0.000000600 43 1 0.000000511 -0.000000563 -0.000000507 44 1 -0.000001748 -0.000000950 -0.000000195 45 1 -0.000001681 -0.000000689 -0.000000057 46 1 0.000002819 -0.000000311 -0.000000893 47 1 0.000002841 -0.000001751 -0.000001966 48 1 0.000002774 -0.000000727 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000070 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 21 DE= 0.00D+00 DEPred=-9.44D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00246 0.00284 0.00334 0.00470 0.00862 Eigenvalues --- 0.00993 0.01171 0.01342 0.01564 0.01629 Eigenvalues --- 0.01812 0.01883 0.02046 0.02065 0.02069 Eigenvalues --- 0.02126 0.02136 0.02159 0.02171 0.02173 Eigenvalues --- 0.02193 0.02199 0.02202 0.02206 0.02217 Eigenvalues --- 0.02227 0.02237 0.02243 0.02251 0.02353 Eigenvalues --- 0.02388 0.02486 0.02600 0.03186 0.04229 Eigenvalues --- 0.04487 0.04776 0.05209 0.05477 0.05550 Eigenvalues --- 0.05660 0.05866 0.05994 0.06582 0.06995 Eigenvalues --- 0.07230 0.08232 0.08897 0.09331 0.12524 Eigenvalues --- 0.14956 0.15698 0.15903 0.15977 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16016 0.16054 0.16141 0.16559 0.18174 Eigenvalues --- 0.19311 0.20619 0.20940 0.22034 0.22250 Eigenvalues --- 0.22814 0.22924 0.23405 0.23490 0.23799 Eigenvalues --- 0.24059 0.24195 0.24723 0.24791 0.24978 Eigenvalues --- 0.25011 0.25040 0.25255 0.25879 0.26816 Eigenvalues --- 0.27851 0.28308 0.28966 0.30527 0.30701 Eigenvalues --- 0.31691 0.32631 0.33400 0.34423 0.34491 Eigenvalues --- 0.34546 0.34659 0.34852 0.35073 0.35288 Eigenvalues --- 0.35360 0.35369 0.35400 0.35428 0.35450 Eigenvalues --- 0.35663 0.35890 0.35906 0.36001 0.36291 Eigenvalues --- 0.39466 0.41057 0.41284 0.41702 0.42312 Eigenvalues --- 0.42976 0.43800 0.45376 0.46205 0.46246 Eigenvalues --- 0.46570 0.46790 0.46895 0.47192 0.47656 Eigenvalues --- 0.47857 0.47976 0.48904 0.51068 0.52149 Eigenvalues --- 0.52844 0.53074 0.54131 0.55875 0.59346 Eigenvalues --- 0.64000 0.65561 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.20433766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46407262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89509 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05560 D10 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01276 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00001 0.00001 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00000 -0.00000 -1.57857 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56455 D16 0.51370 -0.00000 0.00000 -0.00000 -0.00000 0.51369 D17 1.44566 0.00000 0.00000 -0.00000 -0.00000 1.44566 D18 -0.69440 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74526 0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00001 -0.00001 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00004 0.00004 2.33744 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.528662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996308 7.972868 6.691878 2 9 0 -2.042496 10.785563 2.824376 3 9 0 2.437550 9.519131 0.032417 4 8 0 1.047520 8.397416 4.476813 5 7 0 1.088618 11.135371 5.110545 6 7 0 2.078648 10.843437 5.978895 7 7 0 2.756066 12.416605 4.498233 8 7 0 -0.525812 7.362376 6.471547 9 7 0 3.815711 4.289790 11.927159 10 6 0 3.051733 11.639081 5.571729 11 6 0 1.512240 12.064733 4.232929 12 6 0 -0.149022 10.399694 5.133799 13 6 0 -0.089735 9.166103 4.189699 14 6 0 -1.387742 8.311803 4.361173 15 6 0 -1.367158 7.088613 3.437479 16 6 0 -1.515320 7.866022 5.789411 17 6 0 -2.201027 7.294458 8.052823 18 6 0 -0.885720 7.039707 7.759743 19 6 0 3.020137 4.760563 11.221765 20 6 0 0.115651 6.462882 8.663406 21 6 0 -0.086660 6.433754 10.050952 22 6 0 0.860679 5.874090 10.893469 23 6 0 2.039618 5.337507 10.355806 24 6 0 2.257468 5.370854 8.971707 25 6 0 1.301102 5.929660 8.137433 26 6 0 0.045826 9.650213 2.755027 27 6 0 1.187286 9.343375 2.014959 28 6 0 1.327445 9.829055 0.722527 29 6 0 0.361939 10.624958 0.121478 30 6 0 -0.782142 10.938187 0.849597 31 6 0 -0.919448 10.450147 2.139862 32 1 0 4.009172 11.663260 6.073708 33 1 0 0.888012 12.447578 3.438026 34 1 0 0.883794 7.976143 5.342362 35 1 0 -2.247599 8.940690 4.114307 36 1 0 -2.738623 7.099947 8.970152 37 1 0 -0.983365 6.870274 10.480062 38 1 0 0.701961 5.856555 11.966865 39 1 0 3.172422 4.956772 8.560392 40 1 0 1.461724 5.952142 7.064904 41 1 0 1.964083 8.734165 2.460243 42 1 0 0.507699 10.988527 -0.889979 43 1 0 -1.569448 11.556207 0.430764 44 1 0 -0.968701 11.062314 4.851992 45 1 0 -0.299192 10.072550 6.164129 46 1 0 -0.480910 6.483540 3.640644 47 1 0 -2.257154 6.472975 3.592355 48 1 0 -1.339878 7.401359 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789894 0.000000 5 N 5.402653 3.892661 5.497202 2.810642 0.000000 6 N 5.873984 5.190199 6.102721 3.049999 1.348857 7 N 7.592673 5.337443 5.332947 4.367319 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323679 9 N 9.347558 12.624354 13.066378 8.946683 10.038190 10 C 7.160633 5.850438 5.962834 3.965363 2.078518 11 C 6.566338 4.031929 4.998059 3.704681 1.346617 12 C 4.052669 3.011241 5.787042 2.423316 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472750 14 C 2.852112 2.984952 5.901579 2.439509 3.829681 15 C 3.745284 3.807810 5.654880 2.936639 5.020582 16 C 1.737581 4.194409 7.176416 2.928045 4.234383 17 C 1.716066 6.288847 9.528509 4.955544 5.850759 18 C 2.542776 6.302969 8.769449 4.044555 5.262198 19 C 8.187576 11.508563 12.173122 7.912794 9.039688 20 C 3.981365 7.578749 9.445944 4.705142 5.949928 21 C 4.703010 8.659500 10.782497 6.017754 6.920557 22 C 6.077383 9.882371 11.564398 6.897504 7.821461 23 C 6.762400 10.152212 11.145254 6.701482 7.876065 24 C 6.290490 9.251943 9.856548 5.552308 7.035940 25 C 4.973135 7.936500 8.936840 4.422021 6.025499 26 C 5.250416 2.378007 3.626311 2.353176 2.973479 27 C 6.422953 3.628575 2.350430 2.641041 3.578218 28 C 7.600883 4.085239 1.343368 4.027730 4.584561 29 C 7.841018 3.621154 2.353497 4.939727 5.067482 30 C 6.915771 2.347666 3.612191 4.791646 4.657714 31 C 5.583110 1.357314 4.071554 3.680218 3.650592 32 H 7.942159 6.924681 6.600339 4.689051 3.120254 33 H 6.760069 3.424433 4.751320 4.184296 2.135287 34 H 4.108089 4.774544 5.743734 0.976449 3.174337 35 H 2.853265 2.260430 6.240757 3.359221 4.115758 36 H 2.453350 7.199925 10.607937 6.017342 6.769711 37 H 4.429220 8.663763 11.308068 6.518870 7.163511 38 H 6.780964 10.743011 12.603880 7.916835 8.661671 39 H 7.116278 9.699075 9.699563 5.747074 7.376908 40 H 4.908822 7.322813 7.945535 3.584571 5.551990 41 H 6.564434 4.515917 2.595127 2.240545 3.681892 42 H 8.880136 4.510113 2.595046 5.983955 6.030366 43 H 7.353760 2.558719 4.512693 5.761683 5.398404 44 H 4.128080 2.311029 6.100186 3.362676 2.074789 45 H 3.458557 3.834247 6.737501 2.732534 2.040991 46 H 4.225560 4.648897 5.545406 2.588087 5.124798 47 H 3.521800 4.385691 6.632683 3.925125 5.936079 48 H 4.644688 3.483511 4.930922 3.323392 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375352 6.341129 0.000000 9 N 9.019397 11.061506 7.619272 0.000000 10 C 1.321260 1.358072 5.647894 9.746139 0.000000 11 C 2.204717 1.319584 5.592604 11.178412 2.084132 12 C 2.423553 3.593246 3.340185 9.959908 3.460159 13 C 3.273615 4.331228 2.941160 9.944809 4.230183 14 C 4.587162 5.834324 2.469415 10.024802 5.678483 15 C 5.694829 6.820093 3.160440 10.332967 6.692413 16 C 4.670922 6.373358 1.303110 8.881513 5.928013 17 C 5.933974 7.965191 2.304646 7.761420 7.254175 18 C 5.140745 7.267124 1.375900 6.858050 6.437794 19 C 8.085509 10.192674 6.473620 1.162818 8.901568 20 C 5.499929 7.730930 2.454549 5.391183 6.706122 21 C 6.380871 8.643396 3.723887 4.831691 7.550389 22 C 7.094427 9.343235 4.867314 3.508666 8.145965 23 C 7.033786 9.216187 5.076317 2.592560 7.976315 24 C 6.240038 8.360812 4.238350 3.511626 7.175052 25 C 5.423013 7.578995 2.857529 4.834713 6.499618 26 C 3.993679 4.247010 4.401532 11.272718 4.574373 27 C 4.330993 4.251172 5.169162 11.432368 4.625694 28 C 5.405801 4.795031 6.524592 12.744360 5.455651 29 C 6.107713 5.300738 7.194158 13.836076 6.161873 30 C 5.873908 5.293125 6.667716 13.713271 6.122776 31 C 4.886863 4.789391 5.334114 12.496516 5.381595 32 H 2.099530 2.149401 6.262744 9.416389 1.081321 33 H 3.232166 2.148167 6.087728 12.132036 3.144527 34 H 3.170840 4.892409 1.907553 8.095980 4.262592 35 H 5.080704 6.104592 3.318464 10.928644 6.122771 36 H 6.794662 8.857568 3.347899 7.720115 8.104396 37 H 6.739619 8.973707 4.064445 5.637740 7.944512 38 H 7.913283 10.150570 5.828675 3.485939 8.936263 39 H 6.520222 8.504328 4.881305 3.491962 7.321197 40 H 5.048246 7.074773 2.508213 5.652096 6.090893 41 H 4.104030 4.282640 4.916497 10.620899 4.393503 42 H 7.047720 6.010606 8.270984 14.835600 6.974884 43 H 6.678203 5.999554 7.427546 14.627639 6.913155 44 H 3.256402 3.979088 4.063083 10.900260 4.124873 45 H 2.506532 4.195760 2.736951 9.142497 3.746153 46 H 5.570229 6.812835 2.964520 9.588525 6.541273 47 H 6.602703 7.828137 3.475388 10.541107 7.667520 48 H 6.034198 6.809730 4.161732 11.278821 6.882254 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744558 2.547678 1.563347 0.000000 15 C 5.803916 3.914666 2.552178 1.532915 0.000000 16 C 5.405362 2.952303 2.506309 1.501619 2.481512 17 C 7.150906 4.730106 4.783757 3.914677 4.694583 18 C 6.590866 4.327565 4.230883 3.663404 4.349269 19 C 10.220982 8.882944 8.861718 8.894292 9.233812 20 C 7.277384 5.294021 5.231027 4.918120 5.468142 21 C 8.253108 6.317512 6.466841 6.131351 6.768053 22 C 9.116544 7.394212 7.528690 7.325894 7.875920 23 C 9.111713 7.595080 7.563939 7.518567 7.907954 24 C 8.235253 6.768306 6.540710 6.572196 6.834932 25 C 7.275222 5.577265 5.290898 5.211970 5.527419 26 C 3.188177 2.501648 1.520205 2.534988 3.004007 27 C 3.525731 3.553688 2.528182 3.633130 3.692249 28 C 4.165973 4.686674 3.803838 4.786862 4.705516 29 C 4.505572 5.043331 4.345421 5.136836 5.146977 30 C 4.240310 4.364081 3.843954 4.426716 4.675318 31 C 3.591786 3.091887 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156193 6.579645 7.535385 33 H 1.080788 2.853931 3.505578 4.809979 5.814147 34 H 4.282797 2.642689 1.921561 2.497053 3.079460 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072188 5.684361 5.842802 4.953398 5.700133 37 H 8.499243 6.460299 6.755596 6.299391 7.056412 38 H 9.950467 8.249550 8.489064 8.260851 8.862824 39 H 8.485649 7.238710 6.889347 7.048742 7.169154 40 H 6.736943 5.109245 4.582945 4.582316 4.738391 41 H 3.799903 3.793034 2.719514 3.876424 3.841875 42 H 5.330244 6.088013 5.429667 6.191296 6.119747 43 H 4.920555 5.047145 4.693797 5.099734 5.388938 44 H 2.746480 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955935 4.204274 2.765976 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033790 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451730 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720988 10.219631 6.713635 27 C 4.871668 7.220424 6.527388 10.446377 7.324445 28 C 6.132547 8.521006 7.886760 11.780867 8.709600 29 C 6.577332 8.975926 8.529582 12.832518 9.505160 30 C 5.863234 8.196124 7.934670 12.657102 9.049309 31 C 4.511317 6.823777 6.573835 11.418085 7.715332 32 H 6.709685 7.846649 6.941177 8.667636 6.993567 33 H 5.682929 7.575827 7.146219 11.145526 7.982338 34 H 2.442894 4.162621 3.138762 7.033584 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748477 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151274 41 H 4.893187 7.120242 6.251181 9.678276 6.859640 42 H 7.645711 10.047738 9.610020 13.848979 10.578390 43 H 6.506573 8.755408 8.635982 13.553257 9.826388 44 H 3.375475 5.095163 4.964199 9.808002 6.071035 45 H 2.547184 3.860302 3.476800 8.050766 4.410009 46 H 2.756530 4.804551 4.176142 8.526393 5.058107 47 H 2.705171 4.535830 4.423702 9.433454 5.598738 48 H 3.435112 5.728532 5.400642 10.196892 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008736 8.963620 7.864565 6.662472 27 C 8.640950 9.537848 9.292103 8.082237 7.010784 28 C 10.027327 10.922806 10.652758 9.422817 8.377757 29 C 10.787117 11.783687 11.641014 10.465428 9.337204 30 C 10.268327 11.367642 11.388501 10.305489 9.085032 31 C 8.911246 10.036672 10.119135 9.086590 7.831763 32 H 7.742225 8.164410 7.888642 7.145715 6.668342 33 H 8.991488 9.939573 9.986741 9.087192 8.046014 34 H 5.048918 5.935819 5.782123 4.674041 3.489221 35 H 6.796922 8.063651 8.385670 7.525536 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876243 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595516 7.334651 6.366732 42 H 11.866052 12.850358 12.678662 11.483588 10.378622 43 H 10.999372 12.151549 12.255775 11.218359 9.964479 44 H 7.016463 8.170908 8.492077 7.731296 6.503097 45 H 5.328546 6.429543 6.742464 6.043587 4.859878 46 H 6.422613 7.400997 7.263597 6.095655 4.868620 47 H 6.813667 7.961520 8.092947 7.108720 5.797768 48 H 7.822463 8.915001 8.895405 7.770296 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547442 5.460618 6.260280 7.057579 7.125571 33 H 3.000170 3.427939 3.797855 3.820758 3.430400 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058570 4.098278 36 H 7.272193 8.295809 9.591885 10.016896 9.192568 37 H 8.274265 9.082177 10.454842 11.099899 10.456302 38 H 9.984003 10.556226 11.941823 12.773664 12.313375 39 H 8.093593 8.125623 9.411441 10.547152 10.529590 40 H 5.852823 6.089148 7.434665 8.441321 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452446 4.467318 5.684740 6.103759 5.406183 46 H 3.330103 3.688412 4.793540 5.499660 5.265412 47 H 4.012441 4.753056 5.687578 6.012121 5.443942 48 H 2.666548 3.209196 3.973678 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888527 4.860066 0.000000 35 H 2.817957 7.099213 4.752650 3.499156 0.000000 36 H 7.822155 8.645574 8.506119 5.201008 5.216193 37 H 9.076262 8.204518 9.175982 5.577203 6.812324 38 H 10.968138 8.909814 10.780413 6.957713 8.937252 39 H 9.388492 7.201440 9.357849 4.970929 8.063244 40 H 7.082236 6.331575 7.461507 2.719878 5.603260 41 H 3.370755 5.081251 3.987910 3.169894 4.529553 42 H 3.392128 7.823587 4.583131 6.932386 6.068622 43 H 2.137026 7.935696 3.984630 6.554315 4.568293 44 H 2.780796 5.160712 2.713972 3.632720 2.584772 45 H 4.089257 4.593532 3.805503 2.543556 3.046173 46 H 4.263641 7.273935 6.122479 2.643127 3.063190 47 H 4.440394 8.506646 6.753649 3.897126 2.522329 48 H 3.087821 7.768071 5.614745 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961571 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745230 10.012465 7.276029 5.403232 42 H 11.085208 12.184462 13.844613 11.523555 9.463377 43 H 9.702905 11.103596 13.066253 11.494725 9.198117 44 H 5.982659 7.017734 8.972874 8.257044 6.076002 45 H 4.760352 5.417559 7.242145 6.630638 4.570556 46 H 5.820728 6.868745 8.433164 6.315201 3.972627 47 H 5.435587 7.015760 8.903300 7.514024 5.114676 48 H 6.733537 8.114915 9.912834 8.025316 5.639169 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489107 0.000000 45 H 4.542297 7.158947 6.056918 1.774706 0.000000 46 H 3.526564 6.465199 6.100835 4.761352 4.391126 47 H 4.920722 6.937286 6.025599 4.930399 4.837828 48 H 3.563343 5.200209 4.599524 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923207346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379467501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2495 509. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000108 -0.000002886 -0.000002148 2 9 -0.000000341 -0.000001462 -0.000000891 3 9 0.000002338 0.000002931 0.000001514 4 8 0.000000704 0.000000906 0.000000406 5 7 -0.000002182 0.000000885 0.000001067 6 7 -0.000002176 0.000001254 0.000001215 7 7 -0.000002954 0.000002434 0.000002528 8 7 0.000000315 -0.000000838 -0.000000689 9 7 -0.000000282 0.000001518 0.000001270 10 6 -0.000002388 0.000002223 0.000002405 11 6 -0.000002041 0.000000948 0.000001083 12 6 -0.000001471 -0.000000307 0.000000179 13 6 0.000000414 -0.000000017 -0.000000160 14 6 0.000000702 -0.000001308 -0.000001037 15 6 0.000002441 -0.000001101 -0.000001359 16 6 0.000000151 -0.000001697 -0.000001378 17 6 -0.000000468 -0.000002702 -0.000001770 18 6 -0.000000091 -0.000001613 -0.000000973 19 6 -0.000000477 0.000001189 0.000000661 20 6 -0.000000121 -0.000000803 -0.000000620 21 6 -0.000000981 -0.000001349 -0.000000738 22 6 -0.000000936 -0.000000700 -0.000000236 23 6 -0.000000220 0.000000379 0.000000368 24 6 0.000000504 0.000000860 0.000000589 25 6 0.000000541 0.000000308 0.000000120 26 6 0.000000706 0.000000346 0.000000033 27 6 0.000001301 0.000001511 0.000000671 28 6 0.000001887 0.000001721 0.000000863 29 6 0.000001436 0.000001112 0.000000472 30 6 0.000000708 0.000000047 -0.000000236 31 6 0.000000480 -0.000000460 -0.000000233 32 1 -0.000002989 0.000002981 0.000002886 33 1 -0.000002070 0.000000795 0.000001182 34 1 0.000000501 0.000000529 0.000000254 35 1 0.000000474 -0.000001868 -0.000001455 36 1 -0.000000946 -0.000003295 -0.000002128 37 1 -0.000001633 -0.000002149 -0.000001121 38 1 -0.000001662 -0.000001043 -0.000000356 39 1 0.000001088 0.000001736 0.000000975 40 1 0.000001182 0.000000570 0.000000191 41 1 0.000001593 0.000002020 0.000001006 42 1 0.000001752 0.000001472 0.000000592 43 1 0.000000463 -0.000000541 -0.000000530 44 1 -0.000001759 -0.000000988 -0.000000269 45 1 -0.000001740 -0.000000700 -0.000000073 46 1 0.000002748 -0.000000291 -0.000000941 47 1 0.000002832 -0.000001788 -0.000001992 48 1 0.000002773 -0.000000768 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001413 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 0.000000064 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 22 DE= 4.87D-11 DEPred=-1.53D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00225 0.00273 0.00325 0.00483 0.00865 Eigenvalues --- 0.00996 0.01171 0.01345 0.01570 0.01630 Eigenvalues --- 0.01813 0.01888 0.02050 0.02069 0.02088 Eigenvalues --- 0.02126 0.02136 0.02160 0.02171 0.02174 Eigenvalues --- 0.02194 0.02198 0.02203 0.02206 0.02217 Eigenvalues --- 0.02228 0.02238 0.02242 0.02252 0.02357 Eigenvalues --- 0.02409 0.02485 0.02625 0.03184 0.04271 Eigenvalues --- 0.04478 0.04774 0.05211 0.05486 0.05556 Eigenvalues --- 0.05660 0.05908 0.06027 0.06589 0.06959 Eigenvalues --- 0.07259 0.08235 0.08926 0.09359 0.12534 Eigenvalues --- 0.14934 0.15674 0.15903 0.15976 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16017 0.16053 0.16136 0.16519 0.18185 Eigenvalues --- 0.19379 0.20631 0.20949 0.22034 0.22260 Eigenvalues --- 0.22819 0.22927 0.23386 0.23486 0.23804 Eigenvalues --- 0.24029 0.24204 0.24722 0.24788 0.24977 Eigenvalues --- 0.25011 0.25040 0.25254 0.25880 0.26879 Eigenvalues --- 0.27910 0.28312 0.28986 0.30496 0.30626 Eigenvalues --- 0.31723 0.32701 0.33414 0.34420 0.34492 Eigenvalues --- 0.34550 0.34666 0.34848 0.35092 0.35287 Eigenvalues --- 0.35359 0.35368 0.35400 0.35428 0.35457 Eigenvalues --- 0.35664 0.35893 0.35910 0.35998 0.36305 Eigenvalues --- 0.39437 0.41127 0.41294 0.41716 0.42316 Eigenvalues --- 0.42944 0.43846 0.45376 0.46112 0.46241 Eigenvalues --- 0.46577 0.46795 0.46896 0.47212 0.47656 Eigenvalues --- 0.47859 0.47988 0.48941 0.51086 0.52072 Eigenvalues --- 0.52873 0.53089 0.54128 0.55861 0.59281 Eigenvalues --- 0.64000 0.65481 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.72080476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24785605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 D2 -3.14120 -0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00001 0.00001 0.01044 D9 3.05560 0.00000 0.00000 0.00001 0.00001 3.05561 D10 -0.01276 -0.00000 0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00001 -0.00001 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00000 -0.00000 -1.57857 D15 2.56455 0.00000 0.00000 -0.00000 -0.00000 2.56455 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51369 D17 1.44566 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00001 0.00001 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00001 0.00001 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13510 D33 3.03615 -0.00000 0.00000 0.00000 0.00000 3.03616 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00004 -0.00004 2.33740 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00004 -0.00004 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00004 -0.00004 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.612090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972921 6.691896 2 9 0 -2.042501 10.785543 2.824366 3 9 0 2.437565 9.519140 0.032424 4 8 0 1.047530 8.397430 4.476822 5 7 0 1.088603 11.135392 5.110536 6 7 0 2.078636 10.843474 5.978888 7 7 0 2.756034 12.416646 4.498223 8 7 0 -0.525808 7.362370 6.471549 9 7 0 3.815689 4.289720 11.927146 10 6 0 3.051711 11.639130 5.571723 11 6 0 1.512216 12.064752 4.232914 12 6 0 -0.149030 10.399701 5.133794 13 6 0 -0.089730 9.166107 4.189700 14 6 0 -1.387733 8.311798 4.361175 15 6 0 -1.367137 7.088602 3.437490 16 6 0 -1.515312 7.866028 5.789416 17 6 0 -2.201010 7.294504 8.052840 18 6 0 -0.885712 7.039720 7.759751 19 6 0 3.020120 4.760509 11.221756 20 6 0 0.115654 6.462880 8.663410 21 6 0 -0.086648 6.433763 10.050957 22 6 0 0.860686 5.874083 10.893470 23 6 0 2.039609 5.337471 10.355801 24 6 0 2.257448 5.370806 8.971701 25 6 0 1.301090 5.929629 8.137431 26 6 0 0.045831 9.650211 2.755027 27 6 0 1.187297 9.343381 2.014963 28 6 0 1.327455 9.829057 0.722529 29 6 0 0.361942 10.624947 0.121474 30 6 0 -0.782144 10.938169 0.849589 31 6 0 -0.919448 10.450134 2.139856 32 1 0 4.009148 11.663326 6.073705 33 1 0 0.887985 12.447584 3.438007 34 1 0 0.883802 7.976153 5.342369 35 1 0 -2.247592 8.940678 4.114301 36 1 0 -2.738604 7.100012 8.970175 37 1 0 -0.983340 6.870304 10.480072 38 1 0 0.701975 5.856556 11.966868 39 1 0 3.172390 4.956701 8.560382 40 1 0 1.461703 5.952101 7.064901 41 1 0 1.964098 8.734181 2.460252 42 1 0 0.507701 10.988514 -0.889984 43 1 0 -1.569454 11.556180 0.430752 44 1 0 -0.968716 11.062311 4.851982 45 1 0 -0.299197 10.072561 6.164125 46 1 0 -0.480887 6.483534 3.640664 47 1 0 -2.257131 6.472960 3.592365 48 1 0 -1.339853 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876304 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630251 4.240517 4.789896 0.000000 5 N 5.402615 3.892657 5.497198 2.810643 0.000000 6 N 5.873951 5.190196 6.102714 3.050001 1.348858 7 N 7.592635 5.337437 5.332947 4.367326 2.190175 8 N 2.554329 5.226893 7.409154 2.743296 4.323698 9 N 9.347558 12.624369 13.066387 8.946693 10.038247 10 C 7.160598 5.850434 5.962832 3.965371 2.078519 11 C 6.566299 4.031922 4.998052 3.704682 1.346617 12 C 4.052631 3.011239 5.787040 2.423315 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472749 14 C 2.852113 2.984948 5.901581 2.439510 3.829681 15 C 3.745306 3.807809 5.654887 2.936641 5.020583 16 C 1.737580 4.194403 7.176418 2.928045 4.234381 17 C 1.716066 6.288833 9.528507 4.955538 5.850737 18 C 2.542776 6.302966 8.769451 4.044555 5.262204 19 C 8.187575 11.508576 12.173131 7.912803 9.039741 20 C 3.981365 7.578752 9.445947 4.705146 5.949950 21 C 4.703010 8.659502 10.782496 6.017751 6.920570 22 C 6.077383 9.882377 11.564399 6.897504 7.821486 23 C 6.762400 10.152223 11.145261 6.701490 7.876110 24 C 6.290489 9.251955 9.856561 5.552323 7.035997 25 C 4.973135 7.936508 8.936851 4.422035 6.025547 26 C 5.250403 2.378007 3.626311 2.353177 2.973475 27 C 6.422946 3.628575 2.350430 2.641043 3.578214 28 C 7.600877 4.085240 1.343368 4.027732 4.584557 29 C 7.841007 3.621155 2.353497 4.939728 5.067477 30 C 6.915756 2.347666 3.612191 4.791647 4.657709 31 C 5.583092 1.357314 4.071554 3.680218 3.650587 32 H 7.942127 6.924678 6.600340 4.689061 3.120255 33 H 6.760028 3.424425 4.751313 4.184296 2.135286 34 H 4.108081 4.774542 5.743736 0.976449 3.174347 35 H 2.853261 2.260425 6.240755 3.359221 4.115756 36 H 2.453350 7.199907 10.607935 6.017335 6.769683 37 H 4.429221 8.663761 11.308063 6.518862 7.163508 38 H 6.780964 10.743016 12.603878 7.916832 8.661690 39 H 7.116277 9.699090 9.699582 5.747095 7.376979 40 H 4.908822 7.322823 7.945552 3.584595 5.552049 41 H 6.564431 4.515916 2.595127 2.240547 3.681889 42 H 8.880126 4.510113 2.595046 5.983956 6.030361 43 H 7.353742 2.558719 4.512693 5.761683 5.398399 44 H 4.128034 2.311026 6.100185 3.362675 2.074789 45 H 3.458515 3.834246 6.737500 2.732532 2.040992 46 H 4.225581 4.648898 5.545418 2.588091 5.124802 47 H 3.521836 4.385688 6.632689 3.925128 5.936080 48 H 4.644707 3.483513 4.930927 3.323391 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375377 6.341152 0.000000 9 N 9.019469 11.061586 7.619273 0.000000 10 C 1.321260 1.358072 5.647920 9.746224 0.000000 11 C 2.204717 1.319584 5.592622 11.178475 2.084132 12 C 2.423554 3.593246 3.340199 9.959945 3.460160 13 C 3.273616 4.331231 2.941167 9.944824 4.230187 14 C 4.587165 5.834326 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160427 10.332942 6.692420 16 C 4.670925 6.373359 1.303110 8.881513 5.928017 17 C 5.933956 7.965170 2.304645 7.761420 7.254158 18 C 5.140756 7.267133 1.375900 6.858050 6.437805 19 C 8.085575 10.192746 6.473621 1.162818 8.901646 20 C 5.499960 7.730959 2.454549 5.391183 6.706156 21 C 6.380889 8.643413 3.723888 4.831690 7.550409 22 C 7.094460 9.343268 4.867315 3.508665 8.146002 23 C 7.033844 9.216247 5.076317 2.592560 7.976382 24 C 6.240112 8.360889 4.238349 3.511626 7.175137 25 C 5.423076 7.579056 2.857528 4.834713 6.499688 26 C 3.993676 4.247010 4.401536 11.272731 4.574373 27 C 4.330989 4.251174 5.169167 11.432380 4.625694 28 C 5.405795 4.795031 6.524595 12.744371 5.455649 29 C 6.107707 5.300735 7.194161 13.836089 6.161870 30 C 5.873903 5.293121 6.667719 13.713286 6.122772 31 C 4.886859 4.789388 5.334117 12.496530 5.381592 32 H 2.099530 2.149402 6.262773 9.416489 1.081321 33 H 3.232165 2.148167 6.087740 12.132093 3.144527 34 H 3.170853 4.892424 1.907557 8.095989 4.262609 35 H 5.080705 6.104590 3.318466 10.928648 6.122772 36 H 6.794637 8.857539 3.347899 7.720115 8.104370 37 H 6.739617 8.973704 4.064447 5.637740 7.944510 38 H 7.913308 10.150596 5.828676 3.485938 8.936291 39 H 6.520314 8.504426 4.881304 3.491962 7.321304 40 H 5.048322 7.074848 2.508212 5.652096 6.090977 41 H 4.104026 4.282644 4.916502 10.620908 4.393505 42 H 7.047713 6.010601 8.270986 14.835614 6.974879 43 H 6.678198 5.999548 7.427548 14.627655 6.913150 44 H 3.256402 3.979087 4.063093 10.900296 4.124873 45 H 2.506533 4.195760 2.736969 9.142535 3.746153 46 H 5.570235 6.812847 2.964503 9.588492 6.541285 47 H 6.602708 7.828142 3.475374 10.541074 7.667527 48 H 6.034199 6.809734 4.161721 11.278795 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150885 4.730085 4.783749 3.914677 4.694592 18 C 6.590871 4.327566 4.230883 3.663403 4.349265 19 C 10.221040 8.882978 8.861731 8.894290 9.233789 20 C 7.277406 5.294035 5.231032 4.918119 5.468130 21 C 8.253122 6.317520 6.466843 6.131351 6.768044 22 C 9.116572 7.394229 7.528695 7.325894 7.875906 23 C 9.111762 7.595109 7.563950 7.518566 7.907933 24 C 8.235313 6.768342 6.540726 6.572194 6.834906 25 C 7.275270 5.577296 5.290912 5.211967 5.527396 26 C 3.188172 2.501648 1.520204 2.534989 3.004010 27 C 3.525725 3.553687 2.528182 3.633132 3.692254 28 C 4.165966 4.686672 3.803838 4.786863 4.705521 29 C 4.505564 5.043330 4.345421 5.136836 5.146981 30 C 4.240302 4.364080 3.843954 4.426714 4.675320 31 C 3.591779 3.091885 2.557150 3.118658 3.631002 32 H 3.127990 4.446417 5.156198 6.579652 7.535395 33 H 1.080788 2.853930 3.505576 4.809975 5.814144 34 H 4.282806 2.642694 1.921562 2.497051 3.079454 35 H 4.889792 2.751741 2.170915 1.093524 2.159505 36 H 8.072159 5.684334 5.842792 4.953398 5.700145 37 H 8.499240 6.460295 6.755593 6.299392 7.056410 38 H 9.950489 8.249562 8.489067 8.260850 8.862813 39 H 8.485725 7.238756 6.889367 7.048739 7.169123 40 H 6.737002 5.109284 4.582964 4.582312 4.738363 41 H 3.799899 3.793032 2.719515 3.876427 3.841881 42 H 5.330236 6.088012 5.429666 6.191296 6.119751 43 H 4.920546 5.047143 4.693796 5.099732 5.388939 44 H 2.746480 1.091034 2.192447 2.825206 4.236732 45 H 3.313551 1.091400 2.182634 2.745146 4.180796 46 H 5.955939 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720988 10.219643 6.713639 27 C 4.871669 7.220421 6.527389 10.446387 7.324449 28 C 6.132548 8.521002 7.886761 11.780877 8.709603 29 C 6.577331 8.975920 8.529582 12.832529 9.505163 30 C 5.863230 8.196115 7.934669 12.657115 9.049312 31 C 4.511313 6.823766 6.573833 11.418098 7.715335 32 H 6.709691 7.846633 6.941191 8.667727 6.993605 33 H 5.682923 7.575804 7.146220 11.145576 7.982356 34 H 2.442893 4.162615 3.138761 7.033593 3.729526 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893191 7.120241 6.251184 9.678285 6.859644 42 H 7.645710 10.047732 9.610020 13.848990 10.578392 43 H 6.506568 8.755397 8.635980 13.553270 9.826391 44 H 3.375467 5.095136 4.964197 9.808035 6.071047 45 H 2.547181 3.860277 3.476801 8.050801 4.410025 46 H 2.756531 4.804559 4.176135 8.526361 5.058089 47 H 2.705174 4.535848 4.423699 9.433423 5.598723 48 H 3.435112 5.728540 5.400638 10.196869 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008740 8.963629 7.864579 6.662483 27 C 8.640950 9.537850 9.292111 8.082251 7.010796 28 C 10.027326 10.922808 10.652766 9.422830 8.377768 29 C 10.787117 11.783690 11.641023 10.465441 9.337214 30 C 10.268328 11.367647 11.388511 10.305501 9.085041 31 C 8.911247 10.036677 10.119145 9.086603 7.831773 32 H 7.742249 8.164453 7.888719 7.145813 6.668421 33 H 8.991500 9.939597 9.986782 9.087243 8.046054 34 H 5.048915 5.935820 5.782131 4.674055 3.489236 35 H 6.796926 8.063655 8.385674 7.525538 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192453 8.973117 8.595524 7.334665 6.366745 42 H 11.866052 12.850361 12.678671 11.483600 10.378632 43 H 10.999374 12.151555 12.255786 11.218371 9.964487 44 H 7.016470 8.170924 8.492105 7.731329 6.503124 45 H 5.328555 6.429561 6.742495 6.043626 4.859912 46 H 6.422598 7.400976 7.263569 6.095622 4.868590 47 H 6.813659 7.961505 8.092921 7.108686 5.797738 48 H 7.822454 8.914988 8.895384 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547444 5.460621 6.260280 7.057577 7.125568 33 H 3.000163 3.427932 3.797846 3.820748 3.430390 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758778 4.045720 5.007423 5.058566 4.098274 36 H 7.272184 8.295804 9.591880 10.016888 9.192556 37 H 8.274262 9.082172 10.454838 11.099896 10.456300 38 H 9.984005 10.556225 11.941823 12.773665 12.313378 39 H 8.093612 8.125642 9.411459 10.547169 10.529607 40 H 5.852839 6.089166 7.434681 8.441335 8.278032 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467316 5.684739 6.103758 5.406182 46 H 3.330109 3.688422 4.793550 5.499668 5.265418 47 H 4.012443 4.753061 5.687583 6.012123 5.443942 48 H 2.666550 3.209200 3.973682 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990288 4.159762 0.000000 34 H 4.430393 4.888546 4.860072 0.000000 35 H 2.817953 7.099216 4.752642 3.499155 0.000000 36 H 7.822142 8.645549 8.506089 5.201002 5.216192 37 H 9.076259 8.204516 9.175979 5.577196 6.812329 38 H 10.968142 8.909845 10.780432 6.957711 8.937257 39 H 9.388508 7.201566 9.357914 4.970949 8.063245 40 H 7.082249 6.331669 7.461555 2.719903 5.603258 41 H 3.370755 5.081256 3.987905 3.169896 4.529553 42 H 3.392128 7.823583 4.583122 6.932386 6.068619 43 H 2.137027 7.935692 3.984620 6.554314 4.568288 44 H 2.780795 5.160712 2.713972 3.632722 2.584768 45 H 4.089257 4.593533 3.805503 2.543560 3.046175 46 H 4.263645 7.273950 6.122481 2.643120 3.063190 47 H 4.440393 8.506656 6.753645 3.897122 2.522329 48 H 3.087824 7.768078 5.614740 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303119 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745224 10.012463 7.276049 5.403254 42 H 11.085200 12.184458 13.844615 11.523573 9.463390 43 H 9.702891 11.103594 13.066257 11.494742 9.198127 44 H 5.982627 7.017730 8.972887 8.257085 6.076034 45 H 4.760322 5.417555 7.242159 6.630685 4.570597 46 H 5.820740 6.868738 8.433145 6.315162 3.972591 47 H 5.435609 7.015763 8.903289 7.513982 5.114638 48 H 6.733548 8.114913 9.912823 8.025286 5.639142 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526575 6.465208 6.100840 4.761351 4.391126 47 H 4.920729 6.937289 6.025598 4.930395 4.837828 48 H 3.563346 5.200213 4.599527 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919324126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4375584172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000033 0.000014 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2031 1001. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000534 -0.000003379 -0.000002148 2 9 -0.000000367 -0.000001385 -0.000001001 3 9 0.000002376 0.000002879 0.000001508 4 8 0.000000697 0.000000762 0.000000303 5 7 -0.000001382 0.000000087 0.000001026 6 7 -0.000002604 0.000001607 0.000001775 7 7 -0.000002336 0.000002087 0.000001932 8 7 0.000000496 -0.000001149 -0.000000685 9 7 -0.000000300 0.000001560 0.000001231 10 6 -0.000003063 0.000002180 0.000002154 11 6 -0.000002396 0.000001835 0.000001833 12 6 -0.000001291 -0.000000192 0.000000109 13 6 0.000000112 -0.000000186 -0.000000058 14 6 0.000000825 -0.000001183 -0.000001227 15 6 0.000002450 -0.000000992 -0.000001278 16 6 0.000000612 -0.000001346 -0.000001014 17 6 -0.000000443 -0.000002528 -0.000001681 18 6 -0.000000205 -0.000001405 -0.000001293 19 6 -0.000000477 0.000001180 0.000000689 20 6 -0.000000283 -0.000000889 -0.000000543 21 6 -0.000000994 -0.000001287 -0.000000566 22 6 -0.000001017 -0.000000732 -0.000000226 23 6 -0.000000193 0.000000366 0.000000409 24 6 0.000000624 0.000000859 0.000000613 25 6 0.000000589 0.000000226 -0.000000020 26 6 0.000000570 0.000000272 0.000000178 27 6 0.000001442 0.000001373 0.000000666 28 6 0.000001829 0.000001863 0.000000691 29 6 0.000001333 0.000001153 0.000000571 30 6 0.000000785 0.000000022 -0.000000190 31 6 0.000000338 -0.000000317 -0.000000546 32 1 -0.000003021 0.000002911 0.000002806 33 1 -0.000002116 0.000000927 0.000001062 34 1 0.000000486 0.000000436 0.000000243 35 1 0.000000430 -0.000001906 -0.000001456 36 1 -0.000000913 -0.000003265 -0.000002179 37 1 -0.000001608 -0.000002162 -0.000001156 38 1 -0.000001686 -0.000001034 -0.000000380 39 1 0.000001111 0.000001772 0.000000940 40 1 0.000001205 0.000000635 0.000000131 41 1 0.000001674 0.000001913 0.000001056 42 1 0.000001745 0.000001447 0.000000637 43 1 0.000000520 -0.000000573 -0.000000493 44 1 -0.000001760 -0.000000966 -0.000000209 45 1 -0.000001695 -0.000000686 -0.000000103 46 1 0.000002834 -0.000000312 -0.000000885 47 1 0.000002828 -0.000001761 -0.000001962 48 1 0.000002773 -0.000000717 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000088 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 23 DE= -9.09D-13 DEPred=-1.61D-11 R= 5.64D-02 Trust test= 5.64D-02 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00251 0.00279 0.00334 0.00461 0.00863 Eigenvalues --- 0.00995 0.01175 0.01346 0.01557 0.01630 Eigenvalues --- 0.01814 0.01891 0.02049 0.02068 0.02072 Eigenvalues --- 0.02126 0.02137 0.02163 0.02171 0.02173 Eigenvalues --- 0.02194 0.02199 0.02204 0.02206 0.02217 Eigenvalues --- 0.02228 0.02237 0.02243 0.02252 0.02355 Eigenvalues --- 0.02405 0.02485 0.02674 0.03193 0.04241 Eigenvalues --- 0.04480 0.04776 0.05211 0.05477 0.05553 Eigenvalues --- 0.05661 0.05863 0.05980 0.06576 0.07001 Eigenvalues --- 0.07236 0.08231 0.08922 0.09330 0.12529 Eigenvalues --- 0.14951 0.15669 0.15891 0.15975 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16018 0.16050 0.16135 0.16563 0.18178 Eigenvalues --- 0.19357 0.20650 0.20956 0.22033 0.22233 Eigenvalues --- 0.22836 0.22926 0.23386 0.23488 0.23800 Eigenvalues --- 0.24045 0.24202 0.24725 0.24816 0.24978 Eigenvalues --- 0.25011 0.25044 0.25253 0.25879 0.26781 Eigenvalues --- 0.27911 0.28313 0.28966 0.30508 0.30747 Eigenvalues --- 0.31704 0.32714 0.33417 0.34414 0.34493 Eigenvalues --- 0.34536 0.34666 0.34854 0.35111 0.35289 Eigenvalues --- 0.35359 0.35369 0.35401 0.35428 0.35455 Eigenvalues --- 0.35669 0.35889 0.35904 0.35999 0.36308 Eigenvalues --- 0.39409 0.41158 0.41333 0.41739 0.42313 Eigenvalues --- 0.42987 0.43809 0.45375 0.46089 0.46227 Eigenvalues --- 0.46583 0.46794 0.46898 0.47205 0.47657 Eigenvalues --- 0.47853 0.47980 0.48977 0.51045 0.52139 Eigenvalues --- 0.52925 0.53027 0.54123 0.55813 0.59288 Eigenvalues --- 0.63990 0.65507 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.43474050D-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= 2.50767156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D2 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01044 -0.00000 0.00000 -0.00001 -0.00001 0.01043 D9 3.05561 -0.00000 0.00000 -0.00001 -0.00001 3.05560 D10 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01276 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00001 0.00001 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09926 D14 -1.57857 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00001 -0.00001 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00001 -0.00001 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13512 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08992 0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00004 0.00004 2.33744 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80356 D65 -1.81265 0.00000 0.00000 0.00004 0.00004 -1.81261 D66 1.32955 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00004 0.00004 0.27505 D68 -2.86598 0.00000 0.00000 0.00003 0.00003 -2.86595 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.819733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996312 7.972861 6.691875 2 9 0 -2.042499 10.785567 2.824372 3 9 0 2.437547 9.519128 0.032415 4 8 0 1.047516 8.397417 4.476810 5 7 0 1.088619 11.135366 5.110552 6 7 0 2.078640 10.843429 5.978911 7 7 0 2.756080 12.416587 4.498248 8 7 0 -0.525813 7.362378 6.471545 9 7 0 3.815719 4.289805 11.927156 10 6 0 3.051735 11.639064 5.571749 11 6 0 1.512254 12.064723 4.232937 12 6 0 -0.149026 10.399695 5.133798 13 6 0 -0.089739 9.166105 4.189697 14 6 0 -1.387746 8.311804 4.361172 15 6 0 -1.367162 7.088614 3.437477 16 6 0 -1.515323 7.866021 5.789409 17 6 0 -2.201028 7.294455 8.052820 18 6 0 -0.885720 7.039706 7.759741 19 6 0 3.020143 4.760576 11.221763 20 6 0 0.115652 6.462885 8.663404 21 6 0 -0.086660 6.433754 10.050949 22 6 0 0.860681 5.874093 10.893466 23 6 0 2.039623 5.337516 10.355803 24 6 0 2.257474 5.370866 8.971705 25 6 0 1.301107 5.929668 8.137431 26 6 0 0.045822 9.650214 2.755025 27 6 0 1.187282 9.343374 2.014957 28 6 0 1.327442 9.829054 0.722525 29 6 0 0.361937 10.624957 0.121475 30 6 0 -0.782144 10.938188 0.849594 31 6 0 -0.919450 10.450149 2.139859 32 1 0 4.009170 11.663238 6.073735 33 1 0 0.888034 12.447571 3.438028 34 1 0 0.883789 7.976144 5.342359 35 1 0 -2.247603 8.940691 4.114306 36 1 0 -2.738623 7.099942 8.970150 37 1 0 -0.983367 6.870268 10.480059 38 1 0 0.701962 5.856555 11.966862 39 1 0 3.172430 4.956789 8.560391 40 1 0 1.461729 5.952153 7.064902 41 1 0 1.964078 8.734163 2.460242 42 1 0 0.507698 10.988526 -0.889981 43 1 0 -1.569448 11.556209 0.430761 44 1 0 -0.968700 11.062319 4.851988 45 1 0 -0.299201 10.072550 6.164127 46 1 0 -0.480913 6.483542 3.640641 47 1 0 -2.257158 6.472976 3.592354 48 1 0 -1.339884 7.401361 2.390394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876336 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630259 4.240519 4.789892 0.000000 5 N 5.402655 3.892669 5.497209 2.810637 0.000000 6 N 5.873978 5.190207 6.102737 3.049999 1.348857 7 N 7.592675 5.337457 5.332954 4.367308 2.190175 8 N 2.554329 5.226894 7.409147 2.743289 4.323671 9 N 9.347557 12.624354 13.066371 8.946680 10.038171 10 C 7.160628 5.850449 5.962850 3.965357 2.078518 11 C 6.566344 4.031942 4.998061 3.704671 1.346617 12 C 4.052674 3.011243 5.787043 2.423316 1.439971 13 C 4.016577 2.880979 4.877990 1.402378 2.472750 14 C 2.852112 2.984955 5.901579 2.439509 3.829681 15 C 3.745281 3.807812 5.654878 2.936639 5.020582 16 C 1.737581 4.194413 7.176414 2.928044 4.234380 17 C 1.716066 6.288853 9.528507 4.955543 5.850754 18 C 2.542776 6.302973 8.769447 4.044553 5.262190 19 C 8.187575 11.508563 12.173115 7.912791 9.039670 20 C 3.981365 7.578752 9.445940 4.705141 5.949916 21 C 4.703010 8.659503 10.782494 6.017753 6.920547 22 C 6.077383 9.882373 11.564394 6.897503 7.821448 23 C 6.762400 10.152213 11.145248 6.701480 7.876048 24 C 6.290490 9.251943 9.856541 5.552305 7.035921 25 C 4.973135 7.936500 8.936834 4.422017 6.025482 26 C 5.250418 2.378008 3.626311 2.353175 2.973484 27 C 6.422953 3.628575 2.350430 2.641040 3.578223 28 C 7.600885 4.085240 1.343368 4.027729 4.584569 29 C 7.841021 3.621154 2.353497 4.939726 5.067491 30 C 6.915776 2.347666 3.612191 4.791646 4.657724 31 C 5.583114 1.357314 4.071554 3.680218 3.650600 32 H 7.942150 6.924692 6.600360 4.689046 3.120255 33 H 6.760081 3.424450 4.751313 4.184286 2.135287 34 H 4.108088 4.774544 5.743733 0.976449 3.174330 35 H 2.853265 2.260434 6.240758 3.359221 4.115760 36 H 2.453349 7.199930 10.607935 6.017341 6.769706 37 H 4.429220 8.663767 11.308067 6.518870 7.163504 38 H 6.780963 10.743014 12.603877 7.916834 8.661659 39 H 7.116278 9.699074 9.699554 5.747070 7.376887 40 H 4.908822 7.322813 7.945527 3.584566 5.551972 41 H 6.564433 4.515917 2.595127 2.240543 3.681895 42 H 8.880139 4.510113 2.595046 5.983954 6.030375 43 H 7.353766 2.558719 4.512692 5.761682 5.398414 44 H 4.128092 2.311030 6.100183 3.362675 2.074790 45 H 3.458557 3.834245 6.737504 2.732536 2.040991 46 H 4.225557 4.648899 5.545402 2.588087 5.124796 47 H 3.521795 4.385694 6.632681 3.925125 5.936079 48 H 4.644686 3.483512 4.930921 3.323393 5.219165 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375337 6.341115 0.000000 9 N 9.019371 11.061469 7.619272 0.000000 10 C 1.321260 1.358072 5.647877 9.746100 0.000000 11 C 2.204717 1.319584 5.592596 11.178386 2.084132 12 C 2.423553 3.593246 3.340183 9.959903 3.460159 13 C 3.273617 4.331227 2.941160 9.944807 4.230184 14 C 4.587160 5.834323 2.469415 10.024801 5.678481 15 C 5.694828 6.820092 3.160441 10.332969 6.692411 16 C 4.670914 6.373353 1.303110 8.881513 5.928004 17 C 5.933959 7.965183 2.304645 7.761420 7.254161 18 C 5.140729 7.267110 1.375899 6.858049 6.437775 19 C 8.085483 10.192639 6.473620 1.162818 8.901531 20 C 5.499908 7.730908 2.454549 5.391183 6.706097 21 C 6.380851 8.643376 3.723887 4.831690 7.550364 22 C 7.094405 9.343210 4.867314 3.508665 8.145936 23 C 7.033761 9.216155 5.076317 2.592560 7.976280 24 C 6.240011 8.360778 4.238350 3.511625 7.175016 25 C 5.422989 7.578965 2.857529 4.834712 6.499586 26 C 3.993689 4.247016 4.401531 11.272715 4.574382 27 C 4.331006 4.251177 5.169160 11.432363 4.625705 28 C 5.405816 4.795042 6.524590 12.744354 5.455667 29 C 6.107728 5.300755 7.194157 13.836071 6.161892 30 C 5.873921 5.293143 6.667717 13.713268 6.122793 31 C 4.886874 4.789405 5.334115 12.496514 5.381608 32 H 2.099530 2.149401 6.262725 9.416341 1.081321 33 H 3.232166 2.148167 6.087723 12.132014 3.144527 34 H 3.170834 4.892395 1.907550 8.095978 4.262580 35 H 5.080703 6.104597 3.318464 10.928643 6.122772 36 H 6.794647 8.857560 3.347899 7.720114 8.104381 37 H 6.739602 8.973694 4.064446 5.637740 7.944493 38 H 7.913262 10.150547 5.828675 3.485938 8.936235 39 H 6.520195 8.504289 4.881305 3.491962 7.321157 40 H 5.048221 7.074741 2.508213 5.652095 6.090860 41 H 4.104042 4.282637 4.916493 10.620893 4.393509 42 H 7.047736 6.010624 8.270983 14.835595 6.974904 43 H 6.678216 5.999575 7.427547 14.627637 6.913173 44 H 3.256401 3.979090 4.063087 10.900258 4.124874 45 H 2.506529 4.195760 2.736949 9.142495 3.746151 46 H 5.570227 6.812829 2.964521 9.588528 6.541268 47 H 6.602701 7.828136 3.475389 10.541110 7.667517 48 H 6.034202 6.809733 4.161733 11.278823 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744559 2.547678 1.563347 0.000000 15 C 5.803917 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952303 2.506309 1.501619 2.481512 17 C 7.150904 4.730108 4.783758 3.914677 4.694582 18 C 6.590858 4.327564 4.230883 3.663404 4.349269 19 C 10.220958 8.882939 8.861716 8.894291 9.233814 20 C 7.277370 5.294019 5.231026 4.918120 5.468143 21 C 8.253097 6.317512 6.466841 6.131351 6.768054 22 C 9.116529 7.394211 7.528689 7.325894 7.875921 23 C 9.111692 7.595076 7.563937 7.518567 7.907956 24 C 8.235229 6.768300 6.540707 6.572196 6.834935 25 C 7.275201 5.577260 5.290896 5.211970 5.527421 26 C 3.188181 2.501649 1.520205 2.534989 3.004007 27 C 3.525732 3.553689 2.528182 3.633130 3.692247 28 C 4.165978 4.686675 3.803838 4.786862 4.705514 29 C 4.505582 5.043333 4.345421 5.136837 5.146977 30 C 4.240324 4.364082 3.843955 4.426717 4.675318 31 C 3.591798 3.091888 2.557152 3.118662 3.631001 32 H 3.127989 4.446416 5.156193 6.579641 7.535382 33 H 1.080788 2.853931 3.505576 4.809983 5.814149 34 H 4.282787 2.642688 1.921560 2.497052 3.079459 35 H 4.889803 2.751742 2.170915 1.093524 2.159505 36 H 8.072186 5.684362 5.842803 4.953398 5.700132 37 H 8.499236 6.460301 6.755597 6.299391 7.056412 38 H 9.950453 8.249549 8.489064 8.260851 8.862825 39 H 8.485621 7.238703 6.889343 7.048742 7.169158 40 H 6.736920 5.109239 4.582941 4.582316 4.738395 41 H 3.799898 3.793034 2.719514 3.876422 3.841872 42 H 5.330256 6.088015 5.429667 6.191297 6.119747 43 H 4.920571 5.047146 4.693798 5.099736 5.388939 44 H 2.746483 1.091034 2.192448 2.825213 4.236737 45 H 3.313550 1.091400 2.182634 2.745141 4.180793 46 H 5.955931 4.204274 2.765976 2.164267 1.092166 47 H 6.773954 4.715866 3.508200 2.174454 1.093202 48 H 5.768587 4.234904 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720988 10.219628 6.713634 27 C 4.871667 7.220423 6.527386 10.446372 7.324442 28 C 6.132547 8.521005 7.886758 11.780862 8.709597 29 C 6.577333 8.975927 8.529582 12.832514 9.505158 30 C 5.863236 8.196127 7.934671 12.657099 9.049309 31 C 4.511319 6.823779 6.573837 11.418083 7.715332 32 H 6.709673 7.846630 6.941153 8.667590 6.993535 33 H 5.682931 7.575831 7.146216 11.145506 7.982329 34 H 2.442892 4.162619 3.138760 7.033582 3.729521 35 H 2.120641 4.268976 4.331011 9.784603 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893185 7.120239 6.251178 9.678271 6.859636 42 H 7.645712 10.047739 9.610020 13.848975 10.578388 43 H 6.506576 8.755412 8.635984 13.553254 9.826389 44 H 3.375481 5.095171 4.964204 9.808000 6.071038 45 H 2.547181 3.860301 3.476798 8.050764 4.410008 46 H 2.756530 4.804550 4.176143 8.526395 5.058108 47 H 2.705171 4.535829 4.423702 9.433457 5.598739 48 H 3.435112 5.728531 5.400643 10.196894 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008735 8.963617 7.864562 6.662469 27 C 8.640949 9.537846 9.292099 8.082232 7.010780 28 C 10.027325 10.922803 10.652754 9.422811 8.377752 29 C 10.787116 11.783685 11.641011 10.465424 9.337201 30 C 10.268328 11.367642 11.388499 10.305486 9.085030 31 C 8.911247 10.036673 10.119134 9.086588 7.831762 32 H 7.742194 8.164373 7.888599 7.145671 6.668303 33 H 8.991482 9.939563 9.986723 9.087172 8.045997 34 H 5.048917 5.935819 5.782122 4.674039 3.489218 35 H 6.796922 8.063651 8.385670 7.525536 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973113 8.595511 7.334644 6.366726 42 H 11.866051 12.850356 12.678659 11.483583 10.378618 43 H 10.999374 12.151550 12.255774 11.218357 9.964477 44 H 7.016467 8.170911 8.492077 7.731294 6.503096 45 H 5.328546 6.429543 6.742462 6.043585 4.859875 46 H 6.422614 7.400998 7.263600 6.095659 4.868623 47 H 6.813667 7.961521 8.092950 7.108725 5.797772 48 H 7.822464 8.915002 8.895407 7.770299 6.493777 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547452 5.460632 6.260299 7.057601 7.125590 33 H 3.000170 3.427933 3.797851 3.820762 3.430411 34 H 3.193587 3.610129 4.997296 5.877599 5.633292 35 H 2.758780 4.045721 5.007426 5.058572 4.098281 36 H 7.272194 8.295808 9.591885 10.016898 9.192571 37 H 8.274267 9.082177 10.454842 11.099900 10.456305 38 H 9.984003 10.556224 11.941821 12.773663 12.313375 39 H 8.093589 8.125616 9.411434 10.547146 10.529585 40 H 5.852819 6.089142 7.434658 8.441316 8.278017 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933521 4.008661 45 H 3.452446 4.467319 5.684742 6.103760 5.406183 46 H 3.330102 3.688409 4.793537 5.499658 5.265411 47 H 4.012441 4.753055 5.687577 6.012121 5.443943 48 H 2.666548 3.209196 3.973677 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990307 4.159761 0.000000 34 H 4.430393 4.888515 4.860056 0.000000 35 H 2.817960 7.099213 4.752660 3.499154 0.000000 36 H 7.822158 8.645554 8.506124 5.201006 5.216193 37 H 9.076264 8.204492 9.175982 5.577203 6.812324 38 H 10.968139 8.909778 10.780404 6.957712 8.937252 39 H 9.388488 7.201392 9.357824 4.970926 8.063244 40 H 7.082234 6.331537 7.461487 2.719873 5.603260 41 H 3.370755 5.081261 3.987899 3.169893 4.529552 42 H 3.392128 7.823611 4.583136 6.932385 6.068625 43 H 2.137026 7.935716 3.984646 6.554314 4.568297 44 H 2.780795 5.160713 2.713976 3.632720 2.584777 45 H 4.089257 4.593531 3.805504 2.543557 3.046167 46 H 4.263641 7.273929 6.122476 2.643127 3.063190 47 H 4.440395 8.506641 6.753654 3.897125 2.522329 48 H 3.087822 7.768074 5.614748 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745228 10.012462 7.276021 5.403224 42 H 11.085209 12.184463 13.844612 11.523549 9.463372 43 H 9.702909 11.103600 13.066254 11.494722 9.198115 44 H 5.982668 7.017741 8.972877 8.257039 6.076000 45 H 4.760351 5.417561 7.242146 6.630634 4.570552 46 H 5.820727 6.868745 8.433165 6.315206 3.972631 47 H 5.435585 7.015759 8.903300 7.514029 5.114682 48 H 6.733536 8.114915 9.912835 8.025320 5.639172 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489106 0.000000 45 H 4.542299 7.158948 6.056918 1.774706 0.000000 46 H 3.526560 6.465197 6.100835 4.761354 4.391125 47 H 4.920720 6.937287 6.025602 4.930403 4.837824 48 H 3.563342 5.200209 4.599525 4.427170 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335673 0.0738945 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4925011469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4381271836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000037 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2575 2501. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2929 921. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000007 -0.000002705 -0.000002084 2 9 -0.000000246 -0.000001572 -0.000000837 3 9 0.000002378 0.000002920 0.000001490 4 8 0.000000768 0.000000868 0.000000358 5 7 -0.000002228 0.000001142 0.000001137 6 7 -0.000002107 0.000000864 0.000001132 7 7 -0.000003136 0.000002528 0.000002540 8 7 0.000000337 -0.000000781 -0.000000698 9 7 -0.000000270 0.000001510 0.000001290 10 6 -0.000002537 0.000002372 0.000002400 11 6 -0.000001845 0.000000757 0.000000872 12 6 -0.000001509 -0.000000203 0.000000249 13 6 0.000000534 -0.000000046 -0.000000222 14 6 0.000000640 -0.000001292 -0.000001085 15 6 0.000002426 -0.000001091 -0.000001399 16 6 -0.000000017 -0.000001813 -0.000001443 17 6 -0.000000560 -0.000002834 -0.000001849 18 6 -0.000000060 -0.000001556 -0.000000859 19 6 -0.000000405 0.000001145 0.000000707 20 6 -0.000000126 -0.000000791 -0.000000617 21 6 -0.000001020 -0.000001321 -0.000000720 22 6 -0.000001027 -0.000000660 -0.000000198 23 6 -0.000000188 0.000000361 0.000000383 24 6 0.000000518 0.000000854 0.000000496 25 6 0.000000552 0.000000303 0.000000089 26 6 0.000000636 0.000000496 0.000000003 27 6 0.000001300 0.000001525 0.000000674 28 6 0.000001916 0.000001699 0.000000887 29 6 0.000001397 0.000001120 0.000000450 30 6 0.000000685 0.000000036 -0.000000193 31 6 0.000000493 -0.000000430 -0.000000160 32 1 -0.000003010 0.000002975 0.000002895 33 1 -0.000002046 0.000000751 0.000001224 34 1 0.000000575 0.000000446 0.000000401 35 1 0.000000476 -0.000001851 -0.000001453 36 1 -0.000000951 -0.000003321 -0.000002126 37 1 -0.000001630 -0.000002147 -0.000001117 38 1 -0.000001670 -0.000001040 -0.000000327 39 1 0.000001105 0.000001727 0.000000963 40 1 0.000001189 0.000000575 0.000000167 41 1 0.000001584 0.000002031 0.000000991 42 1 0.000001762 0.000001478 0.000000564 43 1 0.000000463 -0.000000542 -0.000000530 44 1 -0.000001753 -0.000000991 -0.000000293 45 1 -0.000001772 -0.000000675 -0.000000035 46 1 0.000002759 -0.000000294 -0.000000941 47 1 0.000002851 -0.000001764 -0.000001993 48 1 0.000002776 -0.000000765 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000102 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 24 DE= -2.23D-11 DEPred=-2.82D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00221 0.00277 0.00324 0.00462 0.00864 Eigenvalues --- 0.00997 0.01173 0.01349 0.01560 0.01630 Eigenvalues --- 0.01814 0.01897 0.02053 0.02069 0.02100 Eigenvalues --- 0.02126 0.02136 0.02166 0.02171 0.02174 Eigenvalues --- 0.02194 0.02198 0.02205 0.02206 0.02217 Eigenvalues --- 0.02228 0.02238 0.02243 0.02252 0.02361 Eigenvalues --- 0.02438 0.02485 0.02788 0.03191 0.04238 Eigenvalues --- 0.04472 0.04774 0.05216 0.05486 0.05560 Eigenvalues --- 0.05661 0.05931 0.06083 0.06588 0.06974 Eigenvalues --- 0.07266 0.08234 0.08952 0.09361 0.12542 Eigenvalues --- 0.14924 0.15653 0.15889 0.15975 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16019 0.16052 0.16129 0.16535 0.18181 Eigenvalues --- 0.19377 0.20657 0.20970 0.22033 0.22242 Eigenvalues --- 0.22843 0.22928 0.23360 0.23485 0.23806 Eigenvalues --- 0.24040 0.24216 0.24725 0.24789 0.24976 Eigenvalues --- 0.25011 0.25045 0.25254 0.25881 0.26918 Eigenvalues --- 0.28064 0.28319 0.28984 0.30485 0.30673 Eigenvalues --- 0.31734 0.32779 0.33434 0.34419 0.34494 Eigenvalues --- 0.34541 0.34671 0.34840 0.35118 0.35287 Eigenvalues --- 0.35359 0.35370 0.35402 0.35428 0.35465 Eigenvalues --- 0.35670 0.35895 0.35915 0.36000 0.36324 Eigenvalues --- 0.39455 0.41146 0.41321 0.41736 0.42317 Eigenvalues --- 0.42949 0.43927 0.45375 0.46081 0.46277 Eigenvalues --- 0.46593 0.46796 0.46899 0.47222 0.47661 Eigenvalues --- 0.47861 0.47996 0.48989 0.51089 0.52095 Eigenvalues --- 0.52888 0.53110 0.54125 0.55829 0.59272 Eigenvalues --- 0.63989 0.65655 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.96679083D-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= 2.21238909D-03 Quartic linear search produced a step of -0.27074. Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 -0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 -0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 -0.00000 0.00000 0.00000 1.84522 R7 2.54897 0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 -0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 0.00000 2.56638 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 -0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 -0.00000 0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 0.00000 2.95430 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 -0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 -0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 -0.00000 0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 -0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 -0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 -0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 -0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 -0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 -0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 -0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 -0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 -0.00000 0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 -0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 -0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 -0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 -0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 -0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 -0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 -0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 -0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 -0.00000 0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 -0.00000 0.00000 0.00000 1.91462 A29 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 -0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 0.00000 -0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 -0.00000 0.00000 0.00000 1.89893 A37 1.89277 -0.00000 -0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 -0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 -0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 -0.00000 0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 0.00000 2.24586 A45 1.99039 -0.00000 -0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 -0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 -0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 -0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 -0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 -0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 -0.00000 0.00000 2.09040 A61 2.09007 -0.00000 -0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 -0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 -0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 -0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 -0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 -0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 -0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 -0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00800 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 -0.00001 -0.00001 1.23316 D6 -0.88152 -0.00000 0.00000 -0.00001 -0.00001 -0.88153 D7 -2.98646 -0.00000 0.00000 -0.00001 -0.00001 -2.98647 D8 0.01043 0.00000 0.00000 0.00000 0.00001 0.01043 D9 3.05560 0.00000 0.00000 0.00000 0.00001 3.05561 D10 -0.01276 -0.00000 -0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 -0.00000 -0.00001 -0.00001 -3.04713 D13 0.09926 -0.00000 -0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 -0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 -0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00001 0.00880 D25 -3.13781 -0.00000 -0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 -0.00000 0.00001 0.00000 3.13321 D28 0.01440 -0.00000 -0.00000 0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 -0.00001 -0.00000 0.90991 D31 3.03477 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13512 0.00000 0.00000 -0.00001 -0.00000 -1.13512 D33 3.03615 -0.00000 0.00000 -0.00001 -0.00000 3.03614 D34 -1.12218 0.00000 0.00000 -0.00001 -0.00000 -1.12219 D35 0.99112 -0.00000 0.00000 -0.00001 -0.00000 0.99111 D36 -1.14824 -0.00000 0.00000 -0.00001 -0.00000 -1.14825 D37 0.97661 0.00000 0.00000 -0.00001 -0.00000 0.97661 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00000 3.08991 D39 -1.02859 -0.00000 0.00000 -0.00001 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00001 -0.00001 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00000 -1.02773 D44 1.03782 -0.00000 0.00000 -0.00001 -0.00001 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04058 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05760 D48 -0.04200 0.00000 -0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 -0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 -0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 -0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 -0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00165 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09979 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 -0.00001 -0.00000 -1.11763 D58 0.98051 -0.00000 0.00000 -0.00001 -0.00000 0.98051 D59 3.07767 -0.00000 0.00000 -0.00001 -0.00000 3.07767 D60 3.08750 -0.00000 0.00000 -0.00000 -0.00000 3.08749 D61 -1.09755 -0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33744 -0.00000 -0.00001 0.00003 0.00001 2.33746 D64 -0.80356 -0.00000 -0.00001 0.00002 0.00001 -0.80355 D65 -1.81261 -0.00000 -0.00001 0.00003 0.00002 -1.81259 D66 1.32957 -0.00000 -0.00001 0.00002 0.00002 1.32959 D67 0.27505 -0.00000 -0.00001 0.00003 0.00002 0.27507 D68 -2.86595 -0.00000 -0.00001 0.00002 0.00002 -2.86594 D69 -0.01419 -0.00000 -0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 -0.00000 0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 -0.00001 -0.00000 2.85405 D74 -0.28637 -0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 -0.00000 0.00000 -0.00001 -0.00001 -0.30139 D76 2.84138 -0.00000 -0.00000 -0.00001 -0.00001 2.84137 D77 3.13025 -0.00000 -0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 -0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 -0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 -0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 -0.00000 0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 -0.00000 0.00000 0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 -0.00000 0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 -0.00000 0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 -0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 -0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 -0.00000 0.00000 0.00000 0.02995 D103 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 -0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03204 D106 3.09823 0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 -0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 -0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 -0.00000 0.00000 0.00000 3.13157 D122 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 -0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.417243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996316 7.972844 6.691871 2 9 0 -2.042498 10.785565 2.824378 3 9 0 2.437543 9.519133 0.032411 4 8 0 1.047517 8.397413 4.476808 5 7 0 1.088627 11.135360 5.110549 6 7 0 2.078647 10.843422 5.978908 7 7 0 2.756088 12.416581 4.498249 8 7 0 -0.525811 7.362384 6.471548 9 7 0 3.815720 4.289817 11.927164 10 6 0 3.051741 11.639059 5.571751 11 6 0 1.512265 12.064714 4.232932 12 6 0 -0.149020 10.399693 5.133796 13 6 0 -0.089737 9.166103 4.189696 14 6 0 -1.387747 8.311807 4.361173 15 6 0 -1.367173 7.088620 3.437473 16 6 0 -1.515323 7.866020 5.789409 17 6 0 -2.201033 7.294435 8.052815 18 6 0 -0.885721 7.039702 7.759740 19 6 0 3.020144 4.760586 11.221769 20 6 0 0.115652 6.462886 8.663405 21 6 0 -0.086664 6.433750 10.050950 22 6 0 0.860678 5.874093 10.893468 23 6 0 2.039624 5.337523 10.355808 24 6 0 2.257478 5.370877 8.971711 25 6 0 1.301111 5.929676 8.137435 26 6 0 0.045823 9.650213 2.755024 27 6 0 1.187282 9.343375 2.014954 28 6 0 1.327439 9.829057 0.722523 29 6 0 0.361933 10.624961 0.121476 30 6 0 -0.782147 10.938191 0.849598 31 6 0 -0.919451 10.450149 2.139862 32 1 0 4.009175 11.663234 6.073739 33 1 0 0.888047 12.447559 3.438021 34 1 0 0.883794 7.976147 5.342361 35 1 0 -2.247601 8.940699 4.114312 36 1 0 -2.738631 7.099912 8.970140 37 1 0 -0.983375 6.870259 10.480058 38 1 0 0.701956 5.856552 11.966864 39 1 0 3.172438 4.956805 8.560398 40 1 0 1.461737 5.952163 7.064906 41 1 0 1.964079 8.734164 2.460237 42 1 0 0.507692 10.988532 -0.889980 43 1 0 -1.569453 11.556212 0.430767 44 1 0 -0.968692 11.062320 4.851982 45 1 0 -0.299200 10.072551 6.164125 46 1 0 -0.480925 6.483544 3.640630 47 1 0 -2.257170 6.472984 3.592353 48 1 0 -1.339900 7.401370 2.390392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876337 0.000000 3 F 8.733054 5.428600 0.000000 4 O 4.630264 4.240517 4.789895 0.000000 5 N 5.402670 3.892669 5.497204 2.810636 0.000000 6 N 5.873991 5.190206 6.102735 3.049999 1.348857 7 N 7.592689 5.337461 5.332953 4.367310 2.190175 8 N 2.554329 5.226887 7.409151 2.743288 4.323664 9 N 9.347557 12.624348 13.066380 8.946681 10.038165 10 C 7.160642 5.850451 5.962853 3.965361 2.078518 11 C 6.566359 4.031945 4.998049 3.704668 1.346617 12 C 4.052689 3.011240 5.787040 2.423317 1.439971 13 C 4.016583 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984948 5.901581 2.439510 3.829679 15 C 3.745272 3.807801 5.654884 2.936645 5.020582 16 C 1.737581 4.194409 7.176417 2.928045 4.234382 17 C 1.716066 6.288852 9.528512 4.955548 5.850769 18 C 2.542776 6.302969 8.769452 4.044556 5.262193 19 C 8.187575 11.508558 12.173124 7.912792 9.039665 20 C 3.981365 7.578747 9.445945 4.705142 5.949915 21 C 4.703010 8.659499 10.782501 6.017757 6.920550 22 C 6.077383 9.882368 11.564402 6.897506 7.821449 23 C 6.762399 10.152207 11.145256 6.701481 7.876044 24 C 6.290490 9.251937 9.856548 5.552304 7.035912 25 C 4.973135 7.936494 8.936839 4.422016 6.025474 26 C 5.250422 2.378007 3.626311 2.353176 2.973482 27 C 6.422958 3.628575 2.350430 2.641042 3.578219 28 C 7.600888 4.085240 1.343368 4.027731 4.584565 29 C 7.841023 3.621154 2.353497 4.939728 5.067488 30 C 6.915777 2.347666 3.612191 4.791646 4.657722 31 C 5.583117 1.357314 4.071554 3.680218 3.650598 32 H 7.942164 6.924694 6.600367 4.689051 3.120255 33 H 6.760095 3.424453 4.751295 4.184280 2.135286 34 H 4.108094 4.774542 5.743737 0.976449 3.174322 35 H 2.853265 2.260426 6.240760 3.359221 4.115755 36 H 2.453350 7.199932 10.607941 6.017346 6.769726 37 H 4.429220 8.663763 11.308074 6.518875 7.163513 38 H 6.780963 10.743009 12.603886 7.916838 8.661663 39 H 7.116278 9.699067 9.699560 5.747067 7.376874 40 H 4.908823 7.322807 7.945531 3.584561 5.551960 41 H 6.564438 4.515917 2.595127 2.240546 3.681890 42 H 8.880140 4.510113 2.595046 5.983955 6.030372 43 H 7.353766 2.558719 4.512693 5.761683 5.398412 44 H 4.128112 2.311024 6.100175 3.362675 2.074789 45 H 3.458572 3.834238 6.737503 2.732540 2.040992 46 H 4.225550 4.648888 5.545404 2.588092 5.124797 47 H 3.521779 4.385684 6.632688 3.925129 5.936078 48 H 4.644676 3.483498 4.930930 3.323401 5.219165 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375330 6.341110 0.000000 9 N 9.019363 11.061461 7.619273 0.000000 10 C 1.321260 1.358072 5.647872 9.746092 0.000000 11 C 2.204717 1.319584 5.592589 11.178378 2.084132 12 C 2.423553 3.593246 3.340179 9.959900 3.460160 13 C 3.273617 4.331228 2.941157 9.944806 4.230186 14 C 4.587159 5.834324 2.469416 10.024804 5.678482 15 C 5.694831 6.820095 3.160450 10.332983 6.692416 16 C 4.670915 6.373355 1.303110 8.881513 5.928007 17 C 5.933974 7.965198 2.304645 7.761419 7.254176 18 C 5.140731 7.267113 1.375899 6.858049 6.437778 19 C 8.085475 10.192631 6.473621 1.162818 8.901523 20 C 5.499906 7.730907 2.454549 5.391183 6.706095 21 C 6.380854 8.643379 3.723887 4.831690 7.550368 22 C 7.094405 9.343210 4.867314 3.508665 8.145936 23 C 7.033754 9.216149 5.076318 2.592560 7.976274 24 C 6.240000 8.360767 4.238351 3.511626 7.175004 25 C 5.422978 7.578956 2.857530 4.834713 6.499576 26 C 3.993688 4.247018 4.401530 11.272716 4.574385 27 C 4.331005 4.251177 5.169162 11.432368 4.625708 28 C 5.405815 4.795042 6.524592 12.744360 5.455670 29 C 6.107728 5.300757 7.194157 13.836075 6.161895 30 C 5.873921 5.293147 6.667714 13.713269 6.122797 31 C 4.886873 4.789408 5.334111 12.496513 5.381611 32 H 2.099530 2.149402 6.262720 9.416332 1.081321 33 H 3.232165 2.148167 6.087716 12.132007 3.144527 34 H 3.170825 4.892389 1.907552 8.095978 4.262574 35 H 5.080698 6.104595 3.318463 10.928642 6.122769 36 H 6.794667 8.857580 3.347899 7.720113 8.104401 37 H 6.739610 8.973702 4.064444 5.637740 7.944501 38 H 7.913265 10.150550 5.828675 3.485938 8.936238 39 H 6.520178 8.504273 4.881306 3.491963 7.321140 40 H 5.048206 7.074728 2.508215 5.652096 6.090846 41 H 4.104040 4.282636 4.916497 10.620900 4.393511 42 H 7.047736 6.010626 8.270983 14.835600 6.974908 43 H 6.678216 5.999579 7.427544 14.627636 6.913177 44 H 3.256401 3.979088 4.063085 10.900257 4.124873 45 H 2.506531 4.195760 2.736945 9.142495 3.746152 46 H 5.570232 6.812833 2.964535 9.588548 6.541276 47 H 6.602702 7.828139 3.475399 10.541123 7.667521 48 H 6.034205 6.809738 4.161742 11.278839 6.882264 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547677 1.563347 0.000000 15 C 5.803914 3.914667 2.552179 1.532916 0.000000 16 C 5.405362 2.952306 2.506311 1.501619 2.481512 17 C 7.150919 4.730122 4.783764 3.914677 4.694578 18 C 6.590861 4.327569 4.230885 3.663405 4.349274 19 C 10.220951 8.882937 8.861715 8.894294 9.233828 20 C 7.277369 5.294020 5.231027 4.918121 5.468151 21 C 8.253100 6.317515 6.466843 6.131352 6.768060 22 C 9.116529 7.394213 7.528691 7.325896 7.875929 23 C 9.111686 7.595074 7.563937 7.518569 7.907969 24 C 8.235218 6.768295 6.540705 6.572198 6.834949 25 C 7.275192 5.577256 5.290894 5.211972 5.527435 26 C 3.188177 2.501647 1.520205 2.534989 3.004006 27 C 3.525723 3.553686 2.528182 3.633132 3.692251 28 C 4.165968 4.686672 3.803839 4.786863 4.705517 29 C 4.505576 5.043329 4.345421 5.136836 5.146975 30 C 4.240321 4.364079 3.843954 4.426715 4.675313 31 C 3.591796 3.091885 2.557151 3.118659 3.630995 32 H 3.127990 4.446416 5.156197 6.579644 7.535391 33 H 1.080788 2.853930 3.505572 4.809979 5.814142 34 H 4.282778 2.642685 1.921560 2.497057 3.079473 35 H 4.889798 2.751736 2.170914 1.093524 2.159505 36 H 8.072206 5.684380 5.842810 4.953398 5.700125 37 H 8.499245 6.460308 6.755601 6.299391 7.056415 38 H 9.950457 8.249553 8.489067 8.260852 8.862833 39 H 8.485605 7.238696 6.889340 7.048745 7.169174 40 H 6.736906 5.109232 4.582937 4.582319 4.738411 41 H 3.799887 3.793033 2.719515 3.876426 3.841881 42 H 5.330249 6.088011 5.429666 6.191296 6.119745 43 H 4.920570 5.047142 4.693797 5.099733 5.388931 44 H 2.746481 1.091034 2.192447 2.825212 4.236734 45 H 3.313551 1.091400 2.182635 2.745140 4.180795 46 H 5.955928 4.204275 2.765976 2.164267 1.092166 47 H 6.773951 4.715866 3.508201 2.174454 1.093202 48 H 5.768585 4.234903 2.813305 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033790 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941939 3.759462 2.452933 2.423830 25 C 4.146679 3.759619 2.481340 3.719539 1.402237 26 C 3.850716 6.218089 5.720990 10.219629 6.713635 27 C 4.871669 7.220429 6.527390 10.446377 7.324446 28 C 6.132549 8.521010 7.886762 11.780867 8.709601 29 C 6.577333 8.975930 8.529583 12.832517 9.505160 30 C 5.863234 8.196129 7.934671 12.657099 9.049308 31 C 4.511317 6.823782 6.573836 11.418082 7.715330 32 H 6.709676 7.846644 6.941157 8.667581 6.993534 33 H 5.682932 7.575845 7.146218 11.145499 7.982328 34 H 2.442896 4.162625 3.138763 7.033582 3.729522 35 H 2.120641 4.268976 4.331010 9.784602 5.693748 36 H 3.492915 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748477 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881865 4.631216 2.672937 3.409226 40 H 3.761997 4.024119 2.678823 4.596521 2.151273 41 H 4.893189 7.120246 6.251184 9.678277 6.859642 42 H 7.645712 10.047742 9.610021 13.848979 10.578390 43 H 6.506573 8.755412 8.635983 13.553253 9.826387 44 H 3.375487 5.095189 4.964211 9.808000 6.071042 45 H 2.547184 3.860317 3.476804 8.050764 4.410010 46 H 2.756533 4.804549 4.176152 8.526415 5.058122 47 H 2.705170 4.535818 4.423704 9.433469 5.598746 48 H 3.435112 5.728527 5.400647 10.196910 6.507694 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008737 8.963618 7.864561 6.662468 27 C 8.640954 9.537851 9.292103 8.082235 7.010782 28 C 10.027330 10.922809 10.652759 9.422815 8.377755 29 C 10.787119 11.783688 11.641013 10.465426 9.337202 30 C 10.268328 11.367643 11.388499 10.305485 9.085029 31 C 8.911246 10.036672 10.119133 9.086586 7.831759 32 H 7.742197 8.164373 7.888592 7.145659 6.668293 33 H 8.991485 9.939563 9.986718 9.087161 8.045987 34 H 5.048919 5.935820 5.782122 4.674037 3.489217 35 H 6.796919 8.063649 8.385669 7.525536 6.151840 36 H 2.940213 4.261086 5.278050 5.286840 4.287466 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973121 8.595518 7.334649 6.366730 42 H 11.866054 12.850360 12.678662 11.483586 10.378620 43 H 10.999373 12.151549 12.255773 11.218355 9.964475 44 H 7.016474 8.170915 8.492077 7.731291 6.503094 45 H 5.328551 6.429546 6.742463 6.043582 4.859873 46 H 6.422626 7.401013 7.263618 6.095679 4.868642 47 H 6.813671 7.961528 8.092961 7.108739 5.797785 48 H 7.822470 8.915012 8.895420 7.770315 6.493791 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260306 7.057607 7.125595 33 H 3.000162 3.427918 3.797835 3.820750 3.430404 34 H 3.193588 3.610132 4.997300 5.877601 5.633293 35 H 2.758780 4.045723 5.007428 5.058571 4.098279 36 H 7.272199 8.295814 9.591890 10.016901 9.192574 37 H 8.274270 9.082182 10.454848 11.099903 10.456305 38 H 9.984006 10.556230 11.941828 12.773666 12.313376 39 H 8.093587 8.125618 9.411437 10.547148 10.529584 40 H 5.852817 6.089143 7.434660 8.441317 8.278016 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724063 3.956226 4.883195 4.933511 4.008652 45 H 3.452445 4.467319 5.684741 6.103757 5.406178 46 H 3.330098 3.688410 4.793536 5.499653 5.265403 47 H 4.012441 4.753060 5.687581 6.012121 5.443939 48 H 2.666549 3.209203 3.973682 4.293687 3.897978 31 32 33 34 35 31 C 0.000000 32 H 6.421707 0.000000 33 H 2.990303 4.159762 0.000000 34 H 4.430393 4.888510 4.860047 0.000000 35 H 2.817956 7.099211 4.752655 3.499157 0.000000 36 H 7.822161 8.645573 8.506143 5.201013 5.216193 37 H 9.076264 8.204500 9.175990 5.577207 6.812320 38 H 10.968139 8.909781 10.780407 6.957714 8.937249 39 H 9.388485 7.201374 9.357809 4.970923 8.063244 40 H 7.082231 6.331524 7.461474 2.719870 5.603262 41 H 3.370755 5.081266 3.987883 3.169897 4.529556 42 H 3.392128 7.823618 4.583124 6.932387 6.068624 43 H 2.137027 7.935721 3.984643 6.554315 4.568293 44 H 2.780787 5.160712 2.713974 3.632718 2.584771 45 H 4.089252 4.593532 3.805504 2.543557 3.046160 46 H 4.263633 7.273941 6.122468 2.643144 3.063190 47 H 4.440391 8.506648 6.753648 3.897138 2.522331 48 H 3.087814 7.768085 5.614740 3.740228 2.483014 36 37 38 39 40 36 H 0.000000 37 H 2.326697 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300915 4.961570 4.303120 0.000000 40 H 4.752929 4.299387 4.961411 2.480671 0.000000 41 H 8.195432 8.745236 10.012471 7.276025 5.403227 42 H 11.085213 12.184466 13.844616 11.523551 9.463373 43 H 9.702911 11.103598 13.066253 11.494720 9.198113 44 H 5.982691 7.017751 8.972883 8.257034 6.075995 45 H 4.760371 5.417569 7.242151 6.630630 4.570547 46 H 5.820724 6.868754 8.433179 6.315228 3.972653 47 H 5.435571 7.015758 8.903305 7.514047 5.114699 48 H 6.733529 8.114918 9.912844 8.025339 5.639189 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443186 5.929189 4.489096 0.000000 45 H 4.542301 7.158945 6.056912 1.774706 0.000000 46 H 3.526565 6.465192 6.100825 4.761353 4.391130 47 H 4.920728 6.937286 6.025595 4.930401 4.837824 48 H 3.563355 5.200208 4.599514 4.427164 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335672 0.0738945 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923645119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379905415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000011 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 3583 3418. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000003083 -0.000002118 2 9 -0.000000374 -0.000001379 -0.000001017 3 9 0.000002392 0.000002901 0.000001486 4 8 0.000000603 0.000000946 0.000000332 5 7 -0.000001813 0.000000467 0.000000935 6 7 -0.000002385 0.000001478 0.000001671 7 7 -0.000002592 0.000002171 0.000002207 8 7 0.000000390 -0.000001080 -0.000000847 9 7 -0.000000359 0.000001575 0.000001183 10 6 -0.000002733 0.000002246 0.000002140 11 6 -0.000002225 0.000001486 0.000001610 12 6 -0.000001348 -0.000000337 0.000000104 13 6 0.000000257 -0.000000098 -0.000000097 14 6 0.000000785 -0.000001280 -0.000001049 15 6 0.000002480 -0.000000967 -0.000001260 16 6 0.000000302 -0.000001489 -0.000001268 17 6 -0.000000550 -0.000002520 -0.000001727 18 6 -0.000000167 -0.000001555 -0.000001073 19 6 -0.000000228 0.000001041 0.000000901 20 6 -0.000000201 -0.000000840 -0.000000545 21 6 -0.000001012 -0.000001308 -0.000000658 22 6 -0.000001053 -0.000000680 -0.000000222 23 6 -0.000000297 0.000000418 0.000000354 24 6 0.000000558 0.000000875 0.000000486 25 6 0.000000600 0.000000247 0.000000014 26 6 0.000000718 0.000000265 0.000000086 27 6 0.000001366 0.000001446 0.000000681 28 6 0.000001789 0.000001797 0.000000833 29 6 0.000001427 0.000001137 0.000000483 30 6 0.000000735 0.000000033 -0.000000190 31 6 0.000000400 -0.000000394 -0.000000408 32 1 -0.000003023 0.000002939 0.000002837 33 1 -0.000002094 0.000000880 0.000001120 34 1 0.000000450 0.000000430 0.000000216 35 1 0.000000436 -0.000001979 -0.000001480 36 1 -0.000000915 -0.000003285 -0.000002128 37 1 -0.000001632 -0.000002142 -0.000001136 38 1 -0.000001668 -0.000001039 -0.000000331 39 1 0.000001135 0.000001727 0.000000955 40 1 0.000001190 0.000000608 0.000000130 41 1 0.000001634 0.000001970 0.000001040 42 1 0.000001744 0.000001458 0.000000620 43 1 0.000000480 -0.000000555 -0.000000517 44 1 -0.000001775 -0.000001000 -0.000000184 45 1 -0.000001664 -0.000000653 -0.000000048 46 1 0.000002805 -0.000000325 -0.000000906 47 1 0.000002845 -0.000001788 -0.000001995 48 1 0.000002785 -0.000000765 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001411 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 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 25 DE= -4.55D-13 DEPred=-5.42D-12 R= 8.39D-02 Trust test= 8.39D-02 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00272 0.00324 0.00471 0.00866 Eigenvalues --- 0.00996 0.01172 0.01348 0.01567 0.01630 Eigenvalues --- 0.01814 0.01896 0.02053 0.02069 0.02089 Eigenvalues --- 0.02126 0.02136 0.02166 0.02171 0.02174 Eigenvalues --- 0.02195 0.02198 0.02204 0.02207 0.02217 Eigenvalues --- 0.02228 0.02237 0.02243 0.02252 0.02358 Eigenvalues --- 0.02425 0.02485 0.02785 0.03206 0.04272 Eigenvalues --- 0.04472 0.04776 0.05216 0.05486 0.05559 Eigenvalues --- 0.05661 0.05895 0.05979 0.06597 0.07009 Eigenvalues --- 0.07256 0.08235 0.08950 0.09337 0.12540 Eigenvalues --- 0.14972 0.15659 0.15898 0.15974 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16019 0.16050 0.16132 0.16545 0.18186 Eigenvalues --- 0.19390 0.20660 0.20981 0.22033 0.22239 Eigenvalues --- 0.22846 0.22927 0.23368 0.23501 0.23802 Eigenvalues --- 0.24056 0.24218 0.24727 0.24805 0.24978 Eigenvalues --- 0.25011 0.25045 0.25258 0.25879 0.26805 Eigenvalues --- 0.28012 0.28325 0.28985 0.30510 0.30724 Eigenvalues --- 0.31754 0.32805 0.33440 0.34418 0.34494 Eigenvalues --- 0.34549 0.34672 0.34862 0.35141 0.35287 Eigenvalues --- 0.35359 0.35372 0.35403 0.35428 0.35462 Eigenvalues --- 0.35672 0.35894 0.35910 0.35999 0.36339 Eigenvalues --- 0.39404 0.41118 0.41371 0.41740 0.42315 Eigenvalues --- 0.42971 0.43881 0.45376 0.46170 0.46241 Eigenvalues --- 0.46599 0.46798 0.46900 0.47221 0.47667 Eigenvalues --- 0.47857 0.47994 0.49011 0.51085 0.52099 Eigenvalues --- 0.52921 0.53092 0.54128 0.55822 0.59322 Eigenvalues --- 0.63984 0.65722 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.23889224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29893314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23316 0.00000 0.00000 0.00002 0.00002 1.23318 D6 -0.88153 0.00000 0.00000 0.00002 0.00002 -0.88152 D7 -2.98647 0.00000 0.00000 0.00002 0.00002 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13512 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03614 0.00000 0.00000 0.00001 0.00001 3.03615 D34 -1.12219 -0.00000 0.00000 0.00001 0.00001 -1.12218 D35 0.99111 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14825 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08991 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 0.00000 0.00000 0.00001 0.00001 -1.02859 D40 1.09087 0.00000 0.00000 0.00001 0.00001 1.09087 D41 -3.12678 -0.00000 0.00000 0.00001 0.00001 -3.12677 D42 3.13599 0.00000 0.00000 0.00001 0.00001 3.13600 D43 -1.02773 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 0.00000 0.00000 0.00001 0.00001 1.03782 D45 1.04058 -0.00000 0.00000 0.00001 0.00001 1.04059 D46 -3.12313 -0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05760 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00165 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09979 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07767 D60 3.08749 0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33746 -0.00000 0.00000 -0.00004 -0.00004 2.33741 D64 -0.80355 -0.00000 0.00000 -0.00004 -0.00004 -0.80358 D65 -1.81259 -0.00000 0.00000 -0.00005 -0.00005 -1.81263 D66 1.32959 -0.00000 0.00000 -0.00004 -0.00004 1.32955 D67 0.27507 -0.00000 0.00000 -0.00004 -0.00004 0.27502 D68 -2.86594 -0.00000 0.00000 -0.00003 -0.00003 -2.86597 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28637 D75 -0.30139 0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84137 0.00000 0.00000 0.00001 0.00001 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03321 -0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 -0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03204 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.802543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996296 7.972903 6.691890 2 9 0 -2.042501 10.785550 2.824364 3 9 0 2.437563 9.519137 0.032425 4 8 0 1.047523 8.397425 4.476818 5 7 0 1.088607 11.135382 5.110542 6 7 0 2.078635 10.843460 5.978897 7 7 0 2.756048 12.416626 4.498232 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815700 4.289747 11.927147 10 6 0 3.051717 11.639109 5.571733 11 6 0 1.512227 12.064742 4.232923 12 6 0 -0.149030 10.399698 5.133796 13 6 0 -0.089735 9.166106 4.189699 14 6 0 -1.387739 8.311799 4.361174 15 6 0 -1.367147 7.088605 3.437485 16 6 0 -1.515316 7.866026 5.789414 17 6 0 -2.201015 7.294491 8.052835 18 6 0 -0.885714 7.039716 7.759748 19 6 0 3.020129 4.760531 11.221757 20 6 0 0.115654 6.462882 8.663407 21 6 0 -0.086650 6.433762 10.050955 22 6 0 0.860687 5.874088 10.893468 23 6 0 2.039614 5.337485 10.355800 24 6 0 2.257456 5.370824 8.971701 25 6 0 1.301095 5.929640 8.137430 26 6 0 0.045828 9.650212 2.755026 27 6 0 1.187293 9.343379 2.014962 28 6 0 1.327453 9.829056 0.722530 29 6 0 0.361944 10.624951 0.121475 30 6 0 -0.782142 10.938175 0.849590 31 6 0 -0.919449 10.450138 2.139855 32 1 0 4.009153 11.663298 6.073716 33 1 0 0.888000 12.447579 3.438015 34 1 0 0.883795 7.976149 5.342365 35 1 0 -2.247597 8.940682 4.114303 36 1 0 -2.738608 7.099996 8.970169 37 1 0 -0.983346 6.870295 10.480068 38 1 0 0.701974 5.856559 11.966866 39 1 0 3.172402 4.956727 8.560382 40 1 0 1.461710 5.952115 7.064900 41 1 0 1.964092 8.734175 2.460252 42 1 0 0.507705 10.988518 -0.889982 43 1 0 -1.569450 11.556189 0.430752 44 1 0 -0.968712 11.062313 4.851986 45 1 0 -0.299199 10.072556 6.164126 46 1 0 -0.480896 6.483537 3.640655 47 1 0 -2.257140 6.472964 3.592362 48 1 0 -1.339866 7.401347 2.390401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876317 0.000000 3 F 8.733049 5.428600 0.000000 4 O 4.630252 4.240518 4.789894 0.000000 5 N 5.402626 3.892664 5.497200 2.810641 0.000000 6 N 5.873957 5.190202 6.102720 3.050003 1.348857 7 N 7.592646 5.337445 5.332946 4.367321 2.190175 8 N 2.554329 5.226896 7.409150 2.743293 4.323689 9 N 9.347558 12.624367 13.066377 8.946688 10.038221 10 C 7.160605 5.850441 5.962835 3.965368 2.078518 11 C 6.566312 4.031931 4.998053 3.704679 1.346617 12 C 4.052643 3.011244 5.787040 2.423315 1.439971 13 C 4.016565 2.880978 4.877991 1.402378 2.472750 14 C 2.852113 2.984952 5.901582 2.439509 3.829681 15 C 3.745299 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194408 7.176417 2.928044 4.234380 17 C 1.716066 6.288841 9.528506 4.955538 5.850739 18 C 2.542776 6.302970 8.769448 4.044553 5.262197 19 C 8.187575 11.508575 12.173121 7.912798 9.039716 20 C 3.981365 7.578754 9.445942 4.705143 5.949937 21 C 4.703010 8.659505 10.782492 6.017751 6.920560 22 C 6.077383 9.882378 11.564393 6.897502 7.821471 23 C 6.762400 10.152222 11.145253 6.701486 7.876088 24 C 6.290490 9.251954 9.856552 5.552317 7.035972 25 C 4.973135 7.936508 8.936843 4.422029 6.025526 26 C 5.250408 2.378007 3.626311 2.353176 2.973478 27 C 6.422949 3.628575 2.350430 2.641041 3.578216 28 C 7.600880 4.085240 1.343368 4.027730 4.584559 29 C 7.841013 3.621154 2.353497 4.939727 5.067481 30 C 6.915764 2.347666 3.612191 4.791646 4.657715 31 C 5.583101 1.357314 4.071554 3.680218 3.650593 32 H 7.942132 6.924684 6.600343 4.689057 3.120254 33 H 6.760043 3.424434 4.751311 4.184293 2.135286 34 H 4.108081 4.774544 5.743734 0.976449 3.174342 35 H 2.853262 2.260430 6.240758 3.359221 4.115758 36 H 2.453349 7.199916 10.607934 6.017335 6.769686 37 H 4.429221 8.663765 11.308061 6.518863 7.163503 38 H 6.780964 10.743018 12.603874 7.916831 8.661676 39 H 7.116277 9.699088 9.699569 5.747087 7.376950 40 H 4.908822 7.322823 7.945543 3.584587 5.552025 41 H 6.564430 4.515917 2.595127 2.240544 3.681889 42 H 8.880132 4.510113 2.595046 5.983954 6.030365 43 H 7.353753 2.558719 4.512692 5.761683 5.398405 44 H 4.128051 2.311032 6.100186 3.362675 2.074789 45 H 3.458527 3.834250 6.737500 2.732533 2.040991 46 H 4.225574 4.648898 5.545413 2.588089 5.124800 47 H 3.521824 4.385691 6.632689 3.925126 5.936080 48 H 4.644701 3.483511 4.930929 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375364 6.341140 0.000000 9 N 9.019436 11.061546 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746182 0.000000 11 C 2.204717 1.319584 5.592613 11.178445 2.084132 12 C 2.423553 3.593246 3.340194 9.959930 3.460160 13 C 3.273618 4.331230 2.941165 9.944818 4.230186 14 C 4.587164 5.834325 2.469414 10.024801 5.678486 15 C 5.694833 6.820097 3.160431 10.332951 6.692417 16 C 4.670921 6.373356 1.303110 8.881513 5.928012 17 C 5.933953 7.965171 2.304646 7.761420 7.254154 18 C 5.140745 7.267123 1.375900 6.858050 6.437793 19 C 8.085543 10.192709 6.473620 1.162818 8.901606 20 C 5.499941 7.730940 2.454549 5.391183 6.706134 21 C 6.380873 8.643398 3.723888 4.831690 7.550391 22 C 7.094438 9.343246 4.867315 3.508665 8.145977 23 C 7.033815 9.216215 5.076317 2.592560 7.976347 24 C 6.240080 8.360852 4.238350 3.511625 7.175098 25 C 5.423048 7.579026 2.857529 4.834713 6.499654 26 C 3.993681 4.247012 4.401535 11.272725 4.574376 27 C 4.330995 4.251173 5.169164 11.432372 4.625697 28 C 5.405802 4.795032 6.524593 12.744362 5.455653 29 C 6.107714 5.300739 7.194160 13.836081 6.161875 30 C 5.873910 5.293127 6.667719 13.713279 6.122779 31 C 4.886865 4.789394 5.334117 12.496525 5.381598 32 H 2.099530 2.149401 6.262757 9.416439 1.081321 33 H 3.232166 2.148167 6.087734 12.132066 3.144527 34 H 3.170850 4.892416 1.907553 8.095986 4.262601 35 H 5.080705 6.104593 3.318465 10.928646 6.122772 36 H 6.794634 8.857541 3.347899 7.720115 8.104368 37 H 6.739607 8.973696 4.064446 5.637740 7.944499 38 H 7.913288 10.150576 5.828676 3.485938 8.936268 39 H 6.520277 8.504382 4.881305 3.491962 7.321258 40 H 5.048292 7.074815 2.508212 5.652096 6.090941 41 H 4.104031 4.282640 4.916497 10.620900 4.393505 42 H 7.047721 6.010606 8.270985 14.835605 6.974885 43 H 6.678205 5.999556 7.427549 14.627649 6.913157 44 H 3.256401 3.979088 4.063091 10.900283 4.124873 45 H 2.506530 4.195760 2.736962 9.142521 3.746151 46 H 5.570234 6.812841 2.964509 9.588504 6.541279 47 H 6.602706 7.828140 3.475378 10.541085 7.667524 48 H 6.034202 6.809735 4.161725 11.278805 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952299 2.506308 1.501619 2.481513 17 C 7.150887 4.730089 4.783750 3.914677 4.694590 18 C 6.590865 4.327564 4.230882 3.663404 4.349267 19 C 10.221011 8.882964 8.861726 8.894291 9.233797 20 C 7.277393 5.294028 5.231030 4.918119 5.468134 21 C 8.253111 6.317515 6.466841 6.131351 6.768048 22 C 9.116555 7.394221 7.528692 7.325894 7.875911 23 C 9.111737 7.595097 7.563946 7.518566 7.907941 24 C 8.235286 6.768329 6.540720 6.572195 6.834915 25 C 7.275248 5.577284 5.290907 5.211969 5.527404 26 C 3.188175 2.501649 1.520205 2.534990 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686673 3.803838 4.786864 4.705521 29 C 4.505569 5.043331 4.345421 5.136838 5.146981 30 C 4.240310 4.364082 3.843955 4.426717 4.675321 31 C 3.591786 3.091888 2.557152 3.118661 3.631003 32 H 3.127989 4.446416 5.156197 6.579649 7.535391 33 H 1.080788 2.853930 3.505575 4.809977 5.814145 34 H 4.282801 2.642692 1.921561 2.497050 3.079454 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072163 5.684339 5.842794 4.953398 5.700143 37 H 8.499235 6.460294 6.755593 6.299392 7.056411 38 H 9.950473 8.249555 8.489065 8.260850 8.862817 39 H 8.485692 7.238739 6.889360 7.048741 7.169134 40 H 6.736977 5.109271 4.582958 4.582314 4.738373 41 H 3.799898 3.793032 2.719514 3.876425 3.841879 42 H 5.330242 6.088014 5.429666 6.191298 6.119752 43 H 4.920555 5.047146 4.693798 5.099735 5.388940 44 H 2.746481 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955936 4.204275 2.765978 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174454 1.093202 48 H 5.768585 4.234905 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218079 5.720988 10.219637 6.713637 27 C 4.871668 7.220420 6.527387 10.446380 7.324445 28 C 6.132548 8.521002 7.886759 11.780869 8.709600 29 C 6.577332 8.975923 8.529582 12.832522 9.505161 30 C 5.863234 8.196120 7.934670 12.657109 9.049311 31 C 4.511316 6.823771 6.573835 11.418093 7.715335 32 H 6.709684 7.846627 6.941176 8.667680 6.993580 33 H 5.682925 7.575810 7.146217 11.145552 7.982346 34 H 2.442890 4.162614 3.138759 7.033589 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120238 6.251179 9.678277 6.859638 42 H 7.645711 10.047735 9.610020 13.848983 10.578390 43 H 6.506573 8.755404 8.635983 13.553265 9.826391 44 H 3.375470 5.095144 4.964197 9.808022 6.071042 45 H 2.547180 3.860281 3.476798 8.050788 4.410018 46 H 2.756531 4.804559 4.176139 8.526373 5.058096 47 H 2.705173 4.535844 4.423700 9.433434 5.598728 48 H 3.435112 5.728538 5.400640 10.196877 6.507677 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864573 6.662479 27 C 8.640947 9.537846 9.292105 8.082243 7.010790 28 C 10.027324 10.922803 10.652760 9.422822 8.377761 29 C 10.787116 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085038 31 C 8.911248 10.036676 10.119142 9.086599 7.831770 32 H 7.742226 8.164422 7.888677 7.145767 6.668382 33 H 8.991491 9.939583 9.986762 9.087219 8.046035 34 H 5.048914 5.935819 5.782128 4.674050 3.489230 35 H 6.796924 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973112 8.595516 7.334655 6.366737 42 H 11.866051 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964485 44 H 7.016466 8.170917 8.492094 7.731317 6.503115 45 H 5.328549 6.429552 6.742483 6.043612 4.859899 46 H 6.422604 7.400984 7.263579 6.095634 4.868601 47 H 6.813662 7.961511 8.092930 7.108698 5.797748 48 H 7.822458 8.914993 8.895392 7.770280 6.493761 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460623 6.260284 7.057583 7.125574 33 H 3.000165 3.427931 3.797847 3.820752 3.430396 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758780 4.045721 5.007426 5.058571 4.098279 36 H 7.272186 8.295804 9.591881 10.016892 9.192562 37 H 8.274262 9.082171 10.454837 11.099896 10.456302 38 H 9.984003 10.556222 11.941819 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529600 40 H 5.852833 6.089158 7.434673 8.441329 8.278028 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933524 4.008665 45 H 3.452446 4.467317 5.684740 6.103760 5.406184 46 H 3.330107 3.688418 4.793546 5.499665 5.265416 47 H 4.012443 4.753061 5.687583 6.012125 5.443945 48 H 2.666551 3.209201 3.973683 4.293694 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421692 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888538 4.860067 0.000000 35 H 2.817957 7.099215 4.752648 3.499154 0.000000 36 H 7.822147 8.645545 8.506096 5.201001 5.216192 37 H 9.076261 8.204502 9.175976 5.577197 6.812327 38 H 10.968141 8.909818 10.780419 6.957710 8.937255 39 H 9.388503 7.201511 9.357885 4.970942 8.063245 40 H 7.082245 6.331629 7.461534 2.719895 5.603259 41 H 3.370755 5.081256 3.987902 3.169893 4.529554 42 H 3.392128 7.823590 4.583125 6.932385 6.068623 43 H 2.137027 7.935699 3.984629 6.554314 4.568294 44 H 2.780798 5.160711 2.713974 3.632721 2.584772 45 H 4.089259 4.593531 3.805504 2.543559 3.046174 46 H 4.263644 7.273943 6.122478 2.643121 3.063190 47 H 4.440396 8.506651 6.753648 3.897121 2.522329 48 H 3.087824 7.768078 5.614743 3.740207 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012459 7.276038 5.403243 42 H 11.085204 12.184459 13.844612 11.523563 9.463384 43 H 9.702898 11.103597 13.066257 11.494736 9.198125 44 H 5.982636 7.017731 8.972880 8.257071 6.076024 45 H 4.760327 5.417554 7.242152 6.630669 4.570583 46 H 5.820739 6.868741 8.433153 6.315176 3.972604 47 H 5.435604 7.015763 8.903293 7.513996 5.114651 48 H 6.733546 8.114914 9.912827 8.025297 5.639152 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929203 4.489110 0.000000 45 H 4.542294 7.158947 6.056920 1.774705 0.000000 46 H 3.526570 6.465204 6.100838 4.761353 4.391125 47 H 4.920727 6.937291 6.025602 4.930398 4.837827 48 H 3.563348 5.200215 4.599527 4.427170 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738942 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921237204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377497402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000034 0.000015 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000376 -0.000002971 -0.000002064 2 9 -0.000000185 -0.000001524 -0.000000897 3 9 0.000002445 0.000002869 0.000001441 4 8 0.000000760 0.000000676 0.000000545 5 7 -0.000001961 0.000000724 0.000001135 6 7 -0.000002388 0.000001365 0.000001121 7 7 -0.000002580 0.000002311 0.000002362 8 7 0.000000458 -0.000000990 -0.000000539 9 7 -0.000000294 0.000001581 0.000001247 10 6 -0.000002536 0.000002257 0.000002475 11 6 -0.000002477 0.000000948 0.000001385 12 6 -0.000001300 -0.000000106 0.000000112 13 6 0.000000212 -0.000000090 -0.000000198 14 6 0.000000868 -0.000001069 -0.000001209 15 6 0.000002456 -0.000001022 -0.000001344 16 6 0.000000315 -0.000001709 -0.000001200 17 6 -0.000000433 -0.000002823 -0.000001838 18 6 -0.000000083 -0.000001385 -0.000001031 19 6 -0.000000218 0.000000973 0.000000902 20 6 -0.000000202 -0.000000860 -0.000000568 21 6 -0.000001030 -0.000001274 -0.000000850 22 6 -0.000001196 -0.000000622 -0.000000195 23 6 -0.000000248 0.000000425 0.000000314 24 6 0.000000540 0.000000912 0.000000359 25 6 0.000000396 0.000000322 0.000000075 26 6 0.000000593 0.000000372 -0.000000019 27 6 0.000001340 0.000001430 0.000000732 28 6 0.000001803 0.000001772 0.000000927 29 6 0.000001438 0.000001147 0.000000398 30 6 0.000000696 0.000000028 -0.000000114 31 6 0.000000324 -0.000000393 -0.000000196 32 1 -0.000002954 0.000002962 0.000002864 33 1 -0.000002069 0.000000892 0.000001100 34 1 0.000000600 0.000000481 0.000000200 35 1 0.000000405 -0.000001856 -0.000001492 36 1 -0.000000907 -0.000003315 -0.000002193 37 1 -0.000001595 -0.000002175 -0.000001133 38 1 -0.000001656 -0.000001060 -0.000000283 39 1 0.000001164 0.000001739 0.000000975 40 1 0.000001211 0.000000624 0.000000176 41 1 0.000001605 0.000001998 0.000000981 42 1 0.000001752 0.000001474 0.000000573 43 1 0.000000471 -0.000000540 -0.000000521 44 1 -0.000001815 -0.000000970 -0.000000316 45 1 -0.000001742 -0.000000720 -0.000000093 46 1 0.000002792 -0.000000286 -0.000000900 47 1 0.000002814 -0.000001775 -0.000001961 48 1 0.000002786 -0.000000745 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000075 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 26 DE= 2.23D-11 DEPred=-1.80D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00282 0.00334 0.00452 0.00862 Eigenvalues --- 0.00996 0.01178 0.01349 0.01550 0.01630 Eigenvalues --- 0.01815 0.01895 0.02052 0.02069 0.02083 Eigenvalues --- 0.02126 0.02137 0.02165 0.02171 0.02174 Eigenvalues --- 0.02195 0.02199 0.02204 0.02207 0.02217 Eigenvalues --- 0.02228 0.02238 0.02243 0.02253 0.02368 Eigenvalues --- 0.02430 0.02485 0.02784 0.03196 0.04223 Eigenvalues --- 0.04485 0.04774 0.05214 0.05485 0.05555 Eigenvalues --- 0.05660 0.05907 0.06015 0.06574 0.07003 Eigenvalues --- 0.07253 0.08232 0.08941 0.09349 0.12538 Eigenvalues --- 0.14913 0.15648 0.15874 0.15974 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16019 0.16042 0.16129 0.16582 0.18190 Eigenvalues --- 0.19374 0.20681 0.20978 0.22032 0.22233 Eigenvalues --- 0.22851 0.22929 0.23353 0.23480 0.23804 Eigenvalues --- 0.24013 0.24214 0.24727 0.24803 0.24977 Eigenvalues --- 0.25011 0.25044 0.25258 0.25880 0.26928 Eigenvalues --- 0.28078 0.28319 0.28979 0.30473 0.30683 Eigenvalues --- 0.31722 0.32792 0.33432 0.34413 0.34495 Eigenvalues --- 0.34531 0.34671 0.34843 0.35132 0.35288 Eigenvalues --- 0.35359 0.35373 0.35402 0.35428 0.35468 Eigenvalues --- 0.35671 0.35895 0.35907 0.36001 0.36333 Eigenvalues --- 0.39396 0.41060 0.41334 0.41736 0.42317 Eigenvalues --- 0.42943 0.43909 0.45375 0.46115 0.46291 Eigenvalues --- 0.46609 0.46797 0.46898 0.47220 0.47666 Eigenvalues --- 0.47861 0.47986 0.48999 0.51043 0.52155 Eigenvalues --- 0.52889 0.53094 0.54127 0.55799 0.59267 Eigenvalues --- 0.63992 0.65523 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.35899304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48948420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88152 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13512 D33 3.03615 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12218 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02773 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07767 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33745 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81263 0.00000 0.00000 0.00003 0.00003 -1.81260 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32958 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86597 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.459558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996311 7.972862 6.691875 2 9 0 -2.042496 10.785566 2.824381 3 9 0 2.437540 9.519127 0.032408 4 8 0 1.047520 8.397417 4.476811 5 7 0 1.088624 11.135367 5.110547 6 7 0 2.078646 10.843432 5.978905 7 7 0 2.756082 12.416589 4.498242 8 7 0 -0.525812 7.362381 6.471547 9 7 0 3.815715 4.289804 11.927161 10 6 0 3.051738 11.639070 5.571745 11 6 0 1.512258 12.064719 4.232928 12 6 0 -0.149021 10.399696 5.133797 13 6 0 -0.089735 9.166105 4.189697 14 6 0 -1.387743 8.311806 4.361173 15 6 0 -1.367162 7.088616 3.437477 16 6 0 -1.515321 7.866023 5.789410 17 6 0 -2.201030 7.294448 8.052819 18 6 0 -0.885721 7.039705 7.759742 19 6 0 3.020140 4.760574 11.221767 20 6 0 0.115651 6.462884 8.663405 21 6 0 -0.086666 6.433745 10.050950 22 6 0 0.860675 5.874085 10.893468 23 6 0 2.039620 5.337514 10.355807 24 6 0 2.257475 5.370872 8.971709 25 6 0 1.301109 5.929674 8.137434 26 6 0 0.045824 9.650213 2.755025 27 6 0 1.187282 9.343373 2.014954 28 6 0 1.327438 9.829053 0.722522 29 6 0 0.361931 10.624957 0.121476 30 6 0 -0.782148 10.938189 0.849598 31 6 0 -0.919450 10.450149 2.139863 32 1 0 4.009173 11.663248 6.073732 33 1 0 0.888040 12.447562 3.438016 34 1 0 0.883795 7.976146 5.342361 35 1 0 -2.247599 8.940694 4.114308 36 1 0 -2.738628 7.099932 8.970146 37 1 0 -0.983377 6.870254 10.480059 38 1 0 0.701952 5.856541 11.966863 39 1 0 3.172435 4.956801 8.560396 40 1 0 1.461735 5.952164 7.064906 41 1 0 1.964079 8.734162 2.460236 42 1 0 0.507688 10.988527 -0.889982 43 1 0 -1.569454 11.556210 0.430768 44 1 0 -0.968696 11.062319 4.851985 45 1 0 -0.299196 10.072553 6.164126 46 1 0 -0.480914 6.483543 3.640641 47 1 0 -2.257158 6.472979 3.592355 48 1 0 -1.339884 7.401363 2.390395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630261 4.240516 4.789896 0.000000 5 N 5.402659 3.892663 5.497208 2.810637 0.000000 6 N 5.873983 5.190201 6.102738 3.049999 1.348857 7 N 7.592679 5.337453 5.332956 4.367309 2.190175 8 N 2.554329 5.226887 7.409151 2.743291 4.323673 9 N 9.347558 12.624349 13.066382 8.946682 10.038177 10 C 7.160633 5.850445 5.962856 3.965361 2.078519 11 C 6.566347 4.031937 4.998054 3.704668 1.346617 12 C 4.052677 3.011237 5.787043 2.423316 1.439971 13 C 4.016579 2.880975 4.877991 1.402378 2.472749 14 C 2.852112 2.984949 5.901578 2.439510 3.829680 15 C 3.745280 3.807808 5.654877 2.936641 5.020581 16 C 1.737581 4.194407 7.176416 2.928046 4.234382 17 C 1.716066 6.288847 9.528510 4.955547 5.850764 18 C 2.542776 6.302967 8.769451 4.044556 5.262196 19 C 8.187576 11.508558 12.173126 7.912793 9.039676 20 C 3.981365 7.578746 9.445946 4.705143 5.949922 21 C 4.703009 8.659499 10.782503 6.017758 6.920559 22 C 6.077383 9.882369 11.564405 6.897507 7.821459 23 C 6.762400 10.152207 11.145258 6.701481 7.876054 24 C 6.290490 9.251936 9.856548 5.552304 7.035921 25 C 4.973135 7.936493 8.936839 4.422016 6.025482 26 C 5.250417 2.378007 3.626311 2.353177 2.973481 27 C 6.422954 3.628575 2.350430 2.641043 3.578221 28 C 7.600884 4.085239 1.343368 4.027732 4.584567 29 C 7.841017 3.621155 2.353497 4.939728 5.067488 30 C 6.915770 2.347666 3.612191 4.791647 4.657719 31 C 5.583110 1.357314 4.071554 3.680218 3.650595 32 H 7.942157 6.924688 6.600369 4.689051 3.120255 33 H 6.760083 3.424444 4.751299 4.184280 2.135287 34 H 4.108092 4.774541 5.743737 0.976449 3.174329 35 H 2.853265 2.260427 6.240755 3.359221 4.115757 36 H 2.453349 7.199925 10.607939 6.017344 6.769718 37 H 4.429219 8.663764 11.308077 6.518876 7.163521 38 H 6.780963 10.743010 12.603889 7.916840 8.661674 39 H 7.116278 9.699066 9.699560 5.747066 7.376883 40 H 4.908823 7.322804 7.945530 3.584560 5.551965 41 H 6.564435 4.515916 2.595127 2.240547 3.681895 42 H 8.880135 4.510113 2.595046 5.983956 6.030372 43 H 7.353759 2.558719 4.512693 5.761683 5.398409 44 H 4.128095 2.311021 6.100181 3.362675 2.074790 45 H 3.458562 3.834238 6.737504 2.732536 2.040991 46 H 4.225556 4.648895 5.545403 2.588089 5.124796 47 H 3.521792 4.385690 6.632679 3.925127 5.936078 48 H 4.644684 3.483509 4.930919 3.323395 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375341 6.341119 0.000000 9 N 9.019379 11.061479 7.619272 0.000000 10 C 1.321260 1.358072 5.647882 9.746111 0.000000 11 C 2.204716 1.319584 5.592596 11.178392 2.084132 12 C 2.423553 3.593246 3.340184 9.959905 3.460160 13 C 3.273617 4.331227 2.941160 9.944808 4.230185 14 C 4.587160 5.834323 2.469415 10.024802 5.678483 15 C 5.694830 6.820093 3.160443 10.332972 6.692414 16 C 4.670918 6.373356 1.303110 8.881513 5.928009 17 C 5.933972 7.965193 2.304645 7.761420 7.254173 18 C 5.140737 7.267117 1.375899 6.858050 6.437784 19 C 8.085491 10.192649 6.473620 1.162818 8.901542 20 C 5.499917 7.730917 2.454549 5.391183 6.706107 21 C 6.380867 8.643391 3.723887 4.831690 7.550381 22 C 7.094420 9.343225 4.867314 3.508666 8.145953 23 C 7.033770 9.216164 5.076317 2.592560 7.976291 24 C 6.240013 8.360781 4.238349 3.511626 7.175020 25 C 5.422990 7.578967 2.857528 4.834713 6.499589 26 C 3.993687 4.247015 4.401532 11.272717 4.574383 27 C 4.331006 4.251178 5.169163 11.432370 4.625709 28 C 5.405816 4.795042 6.524592 12.744362 5.455671 29 C 6.107727 5.300754 7.194158 13.836077 6.161893 30 C 5.873918 5.293141 6.667715 13.713270 6.122793 31 C 4.886870 4.789403 5.334112 12.496514 5.381606 32 H 2.099530 2.149402 6.262731 9.416355 1.081321 33 H 3.232165 2.148167 6.087721 12.132019 3.144527 34 H 3.170833 4.892396 1.907553 8.095979 4.262582 35 H 5.080701 6.104595 3.318464 10.928643 6.122771 36 H 6.794662 8.857573 3.347899 7.720115 8.104396 37 H 6.739622 8.973713 4.064446 5.637740 7.944514 38 H 7.913280 10.150566 5.828675 3.485938 8.936256 39 H 6.520191 8.504287 4.881304 3.491963 7.321156 40 H 5.048215 7.074736 2.508212 5.652096 6.090857 41 H 4.104044 4.282640 4.916498 10.620902 4.393515 42 H 7.047735 6.010623 8.270983 14.835602 6.974906 43 H 6.678212 5.999572 7.427544 14.627637 6.913171 44 H 3.256401 3.979089 4.063087 10.900260 4.124874 45 H 2.506530 4.195760 2.736950 9.142498 3.746151 46 H 5.570230 6.812831 2.964524 9.588531 6.541273 47 H 6.602702 7.828136 3.475391 10.541112 7.667520 48 H 6.034202 6.809732 4.161735 11.278826 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312132 1.554537 0.000000 14 C 4.744556 2.547678 1.563347 0.000000 15 C 5.803912 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952305 2.506310 1.501619 2.481512 17 C 7.150913 4.730115 4.783761 3.914677 4.694579 18 C 6.590864 4.327569 4.230884 3.663405 4.349270 19 C 10.220964 8.882942 8.861717 8.894292 9.233817 20 C 7.277376 5.294023 5.231028 4.918120 5.468144 21 C 8.253109 6.317519 6.466845 6.131352 6.768054 22 C 9.116540 7.394218 7.528693 7.325895 7.875921 23 C 9.111698 7.595079 7.563938 7.518568 7.907958 24 C 8.235228 6.768299 6.540705 6.572195 6.834937 25 C 7.275200 5.577258 5.290894 5.211969 5.527424 26 C 3.188175 2.501648 1.520204 2.534987 3.004006 27 C 3.525725 3.553688 2.528182 3.633129 3.692247 28 C 4.165970 4.686674 3.803839 4.786861 4.705513 29 C 4.505575 5.043330 4.345421 5.136834 5.146974 30 C 4.240317 4.364078 3.843954 4.426713 4.675315 31 C 3.591791 3.091884 2.557150 3.118658 3.630998 32 H 3.127990 4.446416 5.156196 6.579645 7.535388 33 H 1.080788 2.853931 3.505571 4.809977 5.814141 34 H 4.282784 2.642688 1.921561 2.497055 3.079464 35 H 4.889798 2.751740 2.170915 1.093524 2.159505 36 H 8.072198 5.684371 5.842806 4.953398 5.700128 37 H 8.499253 6.460312 6.755603 6.299393 7.056411 38 H 9.950469 8.249558 8.489069 8.260852 8.862825 39 H 8.485615 7.238699 6.889339 7.048741 7.169161 40 H 6.736912 5.109233 4.582936 4.582315 4.738399 41 H 3.799892 3.793035 2.719515 3.876423 3.841873 42 H 5.330248 6.088012 5.429666 6.191294 6.119744 43 H 4.920564 5.047141 4.693796 5.099732 5.388935 44 H 2.746483 1.091034 2.192448 2.825212 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955927 4.204274 2.765976 2.164267 1.092166 47 H 6.773950 4.715866 3.508200 2.174454 1.093202 48 H 5.768581 4.234903 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451730 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850715 6.218086 5.720989 10.219630 6.713635 27 C 4.871668 7.220426 6.527389 10.446379 7.324447 28 C 6.132547 8.521007 7.886761 11.780869 8.709602 29 C 6.577331 8.975927 8.529583 12.832519 9.505161 30 C 5.863232 8.196124 7.934670 12.657101 9.049308 31 C 4.511316 6.823777 6.573835 11.418083 7.715330 32 H 6.709679 7.846643 6.941164 8.667604 6.993548 33 H 5.682931 7.575839 7.146219 11.145511 7.982333 34 H 2.442895 4.162623 3.138763 7.033583 3.729523 35 H 2.120641 4.268977 4.331012 9.784603 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824594 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120245 6.251184 9.678279 6.859643 42 H 7.645710 10.047738 9.610020 13.848981 10.578390 43 H 6.506571 8.755408 8.635981 13.553254 9.826387 44 H 3.375482 5.095178 4.964208 9.808003 6.071041 45 H 2.547184 3.860311 3.476804 8.050767 4.410012 46 H 2.756530 4.804548 4.176144 8.526399 5.058110 47 H 2.705170 4.535824 4.423701 9.433458 5.598739 48 H 3.435112 5.728529 5.400643 10.196897 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963619 7.864561 6.662468 27 C 8.640955 9.537853 9.292105 8.082235 7.010782 28 C 10.027332 10.922811 10.652760 9.422815 8.377755 29 C 10.787120 11.783690 11.641015 10.465426 9.337202 30 C 10.268329 11.367644 11.388500 10.305485 9.085028 31 C 8.911247 10.036673 10.119133 9.086585 7.831758 32 H 7.742213 8.164393 7.888613 7.145678 6.668309 33 H 8.991492 9.939573 9.986728 9.087170 8.045994 34 H 5.048921 5.935822 5.782123 4.674037 3.489216 35 H 6.796922 8.063651 8.385670 7.525535 6.151839 36 H 2.940212 4.261085 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192461 8.973123 8.595519 7.334650 6.366731 42 H 11.866056 12.850362 12.678663 11.483586 10.378620 43 H 10.999373 12.151550 12.255774 11.218354 9.964474 44 H 7.016474 8.170917 8.492079 7.731292 6.503094 45 H 5.328555 6.429550 6.742465 6.043583 4.859873 46 H 6.422614 7.401000 7.263603 6.095663 4.868627 47 H 6.813665 7.961520 8.092951 7.108728 5.797775 48 H 7.822464 8.915003 8.895409 7.770302 6.493780 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547455 5.460638 6.260306 7.057604 7.125590 33 H 3.000160 3.427920 3.797837 3.820748 3.430399 34 H 3.193588 3.610132 4.997300 5.877601 5.633292 35 H 2.758778 4.045719 5.007423 5.058567 4.098275 36 H 7.272195 8.295811 9.591887 10.016897 9.192569 37 H 8.274272 9.082185 10.454850 11.099905 10.456307 38 H 9.984008 10.556233 11.941830 12.773669 12.313378 39 H 8.093587 8.125618 9.411436 10.547147 10.529584 40 H 5.852815 6.089141 7.434659 8.441315 8.278013 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956231 4.883200 4.933515 4.008654 45 H 3.452445 4.467320 5.684742 6.103758 5.406179 46 H 3.330101 3.688410 4.793537 5.499657 5.265409 47 H 4.012439 4.753054 5.687575 6.012118 5.443939 48 H 2.666547 3.209194 3.973674 4.293685 3.897982 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888519 4.860052 0.000000 35 H 2.817954 7.099214 4.752654 3.499157 0.000000 36 H 7.822156 8.645570 8.506134 5.201011 5.216194 37 H 9.076266 8.204514 9.175997 5.577209 6.812325 38 H 10.968141 8.909801 10.780418 6.957717 8.937253 39 H 9.388484 7.201393 9.357817 4.970922 8.063242 40 H 7.082229 6.331536 7.461478 2.719867 5.603258 41 H 3.370755 5.081270 3.987888 3.169897 4.529552 42 H 3.392128 7.823615 4.583123 6.932387 6.068619 43 H 2.137027 7.935715 3.984636 6.554314 4.568290 44 H 2.780789 5.160713 2.713977 3.632720 2.584774 45 H 4.089253 4.593531 3.805505 2.543558 3.046167 46 H 4.263638 7.273937 6.122468 2.643132 3.063190 47 H 4.440392 8.506647 6.753646 3.897130 2.522330 48 H 3.087819 7.768079 5.614737 3.740218 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195430 8.745239 10.012474 7.276025 5.403226 42 H 11.085208 12.184468 13.844619 11.523551 9.463371 43 H 9.702905 11.103600 13.066255 11.494719 9.198110 44 H 5.982677 7.017752 8.972886 8.257035 6.075994 45 H 4.760362 5.417573 7.242156 6.630630 4.570546 46 H 5.820724 6.868745 8.433166 6.315211 3.972637 47 H 5.435578 7.015755 8.903298 7.514034 5.114687 48 H 6.733532 8.114914 9.912836 8.025324 5.639176 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929194 4.489098 0.000000 45 H 4.542301 7.158946 6.056912 1.774706 0.000000 46 H 3.526561 6.465196 6.100833 4.761353 4.391127 47 H 4.920720 6.937283 6.025597 4.930401 4.837826 48 H 3.563342 5.200206 4.599521 4.427167 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4924659597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4380919736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000014 -0.000012 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1470. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000003191 -0.000002207 2 9 -0.000000467 -0.000001368 -0.000001018 3 9 0.000002348 0.000002926 0.000001529 4 8 0.000000664 0.000000893 0.000000207 5 7 -0.000001757 0.000000625 0.000000780 6 7 -0.000002231 0.000001265 0.000001989 7 7 -0.000002910 0.000002183 0.000002088 8 7 0.000000266 -0.000000861 -0.000000983 9 7 -0.000000335 0.000001528 0.000001213 10 6 -0.000002864 0.000002235 0.000002075 11 6 -0.000001926 0.000001717 0.000001436 12 6 -0.000001503 -0.000000503 0.000000184 13 6 0.000000247 -0.000000068 -0.000000064 14 6 0.000000673 -0.000001331 -0.000000972 15 6 0.000002428 -0.000001091 -0.000001324 16 6 0.000000437 -0.000001453 -0.000001286 17 6 -0.000000554 -0.000002403 -0.000001663 18 6 -0.000000208 -0.000001708 -0.000001061 19 6 -0.000000336 0.000001150 0.000000800 20 6 -0.000000183 -0.000000825 -0.000000604 21 6 -0.000000991 -0.000001343 -0.000000548 22 6 -0.000000991 -0.000000684 -0.000000173 23 6 -0.000000302 0.000000396 0.000000356 24 6 0.000000582 0.000000829 0.000000524 25 6 0.000000699 0.000000253 0.000000032 26 6 0.000000763 0.000000285 0.000000163 27 6 0.000001357 0.000001465 0.000000650 28 6 0.000001818 0.000001813 0.000000748 29 6 0.000001369 0.000001113 0.000000567 30 6 0.000000775 0.000000030 -0.000000269 31 6 0.000000489 -0.000000372 -0.000000478 32 1 -0.000003053 0.000002932 0.000002854 33 1 -0.000002054 0.000000820 0.000001236 34 1 0.000000441 0.000000514 0.000000277 35 1 0.000000520 -0.000001964 -0.000001399 36 1 -0.000000943 -0.000003270 -0.000002086 37 1 -0.000001639 -0.000002136 -0.000001115 38 1 -0.000001668 -0.000001033 -0.000000367 39 1 0.000001108 0.000001719 0.000000955 40 1 0.000001185 0.000000565 0.000000138 41 1 0.000001657 0.000001961 0.000001062 42 1 0.000001743 0.000001451 0.000000648 43 1 0.000000500 -0.000000568 -0.000000513 44 1 -0.000001655 -0.000000983 -0.000000186 45 1 -0.000001717 -0.000000652 -0.000000041 46 1 0.000002778 -0.000000323 -0.000000939 47 1 0.000002859 -0.000001768 -0.000002002 48 1 0.000002770 -0.000000768 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001414 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 0.000000087 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 27 DE= -6.09D-11 DEPred=-1.46D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00271 0.00324 0.00473 0.00867 Eigenvalues --- 0.01000 0.01177 0.01350 0.01571 0.01631 Eigenvalues --- 0.01816 0.01895 0.02053 0.02069 0.02089 Eigenvalues --- 0.02126 0.02137 0.02166 0.02171 0.02176 Eigenvalues --- 0.02196 0.02198 0.02204 0.02208 0.02217 Eigenvalues --- 0.02228 0.02237 0.02243 0.02253 0.02369 Eigenvalues --- 0.02427 0.02485 0.02786 0.03209 0.04291 Eigenvalues --- 0.04472 0.04775 0.05215 0.05485 0.05561 Eigenvalues --- 0.05661 0.05917 0.05988 0.06588 0.06999 Eigenvalues --- 0.07266 0.08233 0.08958 0.09339 0.12548 Eigenvalues --- 0.14932 0.15644 0.15899 0.15973 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16049 0.16130 0.16542 0.18215 Eigenvalues --- 0.19416 0.20678 0.21002 0.22034 0.22236 Eigenvalues --- 0.22846 0.22933 0.23369 0.23492 0.23801 Eigenvalues --- 0.24072 0.24236 0.24727 0.24816 0.24979 Eigenvalues --- 0.25011 0.25045 0.25259 0.25880 0.26812 Eigenvalues --- 0.28027 0.28330 0.28991 0.30498 0.30798 Eigenvalues --- 0.31787 0.32833 0.33452 0.34417 0.34495 Eigenvalues --- 0.34558 0.34675 0.34856 0.35154 0.35287 Eigenvalues --- 0.35360 0.35371 0.35402 0.35428 0.35466 Eigenvalues --- 0.35674 0.35896 0.35918 0.36000 0.36361 Eigenvalues --- 0.39371 0.41094 0.41347 0.41753 0.42316 Eigenvalues --- 0.42958 0.43867 0.45377 0.46190 0.46282 Eigenvalues --- 0.46612 0.46800 0.46900 0.47229 0.47681 Eigenvalues --- 0.47858 0.48003 0.49058 0.51041 0.52003 Eigenvalues --- 0.52906 0.53147 0.54161 0.55805 0.59323 Eigenvalues --- 0.63981 0.65807 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.02281170D-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= 2.25729836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04712 0.00000 0.00000 -0.00000 -0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44565 D18 -0.69442 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13512 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 0.00000 0.00000 0.00001 0.00001 3.13600 D43 -1.02773 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33745 -0.00000 0.00000 -0.00004 -0.00004 2.33740 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81260 -0.00000 0.00000 -0.00004 -0.00004 -1.81265 D66 1.32958 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27505 -0.00000 0.00000 -0.00004 -0.00004 0.27501 D68 -2.86595 -0.00000 0.00000 -0.00003 -0.00003 -2.86598 D69 -0.01420 0.00000 0.00000 0.00001 0.00001 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.187545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972918 6.691896 2 9 0 -2.042503 10.785545 2.824360 3 9 0 2.437568 9.519139 0.032428 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088601 11.135388 5.110540 6 7 0 2.078630 10.843470 5.978897 7 7 0 2.756038 12.416637 4.498228 8 7 0 -0.525810 7.362369 6.471546 9 7 0 3.815695 4.289728 11.927143 10 6 0 3.051709 11.639121 5.571731 11 6 0 1.512218 12.064749 4.232920 12 6 0 -0.149033 10.399700 5.133795 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387737 8.311798 4.361174 15 6 0 -1.367141 7.088601 3.437488 16 6 0 -1.515315 7.866028 5.789415 17 6 0 -2.201010 7.294507 8.052840 18 6 0 -0.885712 7.039720 7.759750 19 6 0 3.020126 4.760516 11.221753 20 6 0 0.115655 6.462882 8.663408 21 6 0 -0.086646 6.433765 10.050956 22 6 0 0.860689 5.874087 10.893468 23 6 0 2.039612 5.337475 10.355798 24 6 0 2.257451 5.370810 8.971698 25 6 0 1.301091 5.929631 8.137429 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187295 9.343380 2.014964 28 6 0 1.327457 9.829056 0.722531 29 6 0 0.361946 10.624948 0.121474 30 6 0 -0.782141 10.938171 0.849587 31 6 0 -0.919448 10.450135 2.139853 32 1 0 4.009145 11.663315 6.073714 33 1 0 0.887990 12.447582 3.438012 34 1 0 0.883795 7.976150 5.342366 35 1 0 -2.247596 8.940677 4.114300 36 1 0 -2.738602 7.100018 8.970177 37 1 0 -0.983338 6.870304 10.480071 38 1 0 0.701979 5.856561 11.966866 39 1 0 3.172393 4.956706 8.560378 40 1 0 1.461704 5.952103 7.064898 41 1 0 1.964096 8.734179 2.460256 42 1 0 0.507708 10.988514 -0.889983 43 1 0 -1.569450 11.556182 0.430747 44 1 0 -0.968717 11.062312 4.851985 45 1 0 -0.299200 10.072558 6.164126 46 1 0 -0.480890 6.483534 3.640662 47 1 0 -2.257134 6.472959 3.592364 48 1 0 -1.339857 7.401340 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630249 4.240519 4.789893 0.000000 5 N 5.402614 3.892663 5.497198 2.810642 0.000000 6 N 5.873947 5.190202 6.102719 3.050005 1.348857 7 N 7.592634 5.337443 5.332943 4.367322 2.190175 8 N 2.554329 5.226898 7.409150 2.743294 4.323695 9 N 9.347558 12.624372 13.066377 8.946691 10.038236 10 C 7.160594 5.850439 5.962832 3.965369 2.078518 11 C 6.566299 4.031929 4.998053 3.704681 1.346617 12 C 4.052631 3.011245 5.787040 2.423315 1.439971 13 C 4.016560 2.880979 4.877990 1.402378 2.472750 14 C 2.852113 2.984953 5.901582 2.439509 3.829682 15 C 3.745306 3.807812 5.654888 2.936640 5.020583 16 C 1.737580 4.194408 7.176416 2.928043 4.234379 17 C 1.716066 6.288838 9.528505 4.955536 5.850730 18 C 2.542776 6.302971 8.769447 4.044552 5.262197 19 C 8.187576 11.508580 12.173121 7.912801 9.039730 20 C 3.981365 7.578756 9.445941 4.705143 5.949942 21 C 4.703011 8.659507 10.782490 6.017749 6.920562 22 C 6.077384 9.882381 11.564391 6.897502 7.821477 23 C 6.762400 10.152226 11.145252 6.701488 7.876100 24 C 6.290490 9.251958 9.856552 5.552321 7.035987 25 C 4.973135 7.936512 8.936844 4.422033 6.025538 26 C 5.250404 2.378008 3.626311 2.353176 2.973478 27 C 6.422946 3.628575 2.350430 2.641040 3.578215 28 C 7.600878 4.085240 1.343368 4.027729 4.584558 29 C 7.841011 3.621154 2.353497 4.939726 5.067480 30 C 6.915761 2.347666 3.612191 4.791646 4.657713 31 C 5.583097 1.357314 4.071554 3.680218 3.650592 32 H 7.942122 6.924683 6.600339 4.689059 3.120254 33 H 6.760030 3.424431 4.751313 4.184294 2.135286 34 H 4.108078 4.774544 5.743732 0.976449 3.174346 35 H 2.853261 2.260431 6.240758 3.359221 4.115758 36 H 2.453349 7.199912 10.607932 6.017332 6.769674 37 H 4.429222 8.663767 11.308058 6.518860 7.163501 38 H 6.780964 10.743021 12.603871 7.916830 8.661680 39 H 7.116278 9.699093 9.699572 5.747093 7.376970 40 H 4.908822 7.322827 7.945545 3.584593 5.552042 41 H 6.564428 4.515917 2.595127 2.240544 3.681889 42 H 8.880130 4.510113 2.595046 5.983954 6.030364 43 H 7.353750 2.558719 4.512692 5.761682 5.398404 44 H 4.128035 2.311035 6.100188 3.362675 2.074789 45 H 3.458514 3.834253 6.737499 2.732531 2.040991 46 H 4.225580 4.648901 5.545417 2.588090 5.124802 47 H 3.521836 4.385692 6.632690 3.925127 5.936080 48 H 4.644707 3.483514 4.930929 3.323390 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375371 6.341146 0.000000 9 N 9.019454 11.061568 7.619273 0.000000 10 C 1.321260 1.358072 5.647913 9.746205 0.000000 11 C 2.204717 1.319584 5.592618 11.178462 2.084132 12 C 2.423553 3.593246 3.340197 9.959939 3.460160 13 C 3.273618 4.331230 2.941166 9.944822 4.230187 14 C 4.587166 5.834326 2.469414 10.024800 5.678487 15 C 5.694834 6.820098 3.160427 10.332943 6.692418 16 C 4.670921 6.373355 1.303110 8.881514 5.928012 17 C 5.933945 7.965162 2.304646 7.761421 7.254146 18 C 5.140746 7.267124 1.375900 6.858050 6.437795 19 C 8.085561 10.192728 6.473621 1.162818 8.901627 20 C 5.499948 7.730947 2.454549 5.391183 6.706142 21 C 6.380876 8.643401 3.723888 4.831691 7.550395 22 C 7.094446 9.343254 4.867315 3.508666 8.145985 23 C 7.033830 9.216231 5.076318 2.592560 7.976364 24 C 6.240100 8.360873 4.238350 3.511626 7.175120 25 C 5.423066 7.579043 2.857528 4.834713 6.499673 26 C 3.993681 4.247010 4.401536 11.272728 4.574375 27 C 4.330994 4.251172 5.169164 11.432373 4.625695 28 C 5.405800 4.795029 6.524593 12.744363 5.455650 29 C 6.107712 5.300736 7.194160 13.836083 6.161872 30 C 5.873908 5.293124 6.667720 13.713283 6.122776 31 C 4.886865 4.789391 5.334119 12.496529 5.381596 32 H 2.099530 2.149401 6.262765 9.416466 1.081321 33 H 3.232166 2.148167 6.087738 12.132081 3.144527 34 H 3.170856 4.892421 1.907554 8.095989 4.262607 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794624 8.857529 3.347899 7.720116 8.104356 37 H 6.739604 8.973694 4.064447 5.637740 7.944497 38 H 7.913293 10.150581 5.828676 3.485939 8.936274 39 H 6.520303 8.504409 4.881304 3.491962 7.321287 40 H 5.048314 7.074835 2.508212 5.652096 6.090964 41 H 4.104030 4.282639 4.916497 10.620900 4.393504 42 H 7.047719 6.010603 8.270986 14.835607 6.974882 43 H 6.678204 5.999552 7.427550 14.627653 6.913154 44 H 3.256401 3.979088 4.063093 10.900291 4.124872 45 H 2.506530 4.195760 2.736966 9.142529 3.746151 46 H 5.570236 6.812843 2.964503 9.588493 6.541282 47 H 6.602708 7.828141 3.475374 10.541077 7.667525 48 H 6.034202 6.809734 4.161721 11.278796 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952297 2.506307 1.501619 2.481513 17 C 7.150878 4.730080 4.783747 3.914677 4.694594 18 C 6.590865 4.327562 4.230882 3.663403 4.349265 19 C 10.221027 8.882972 8.861729 8.894290 9.233790 20 C 7.277398 5.294031 5.231031 4.918119 5.468130 21 C 8.253113 6.317515 6.466841 6.131351 6.768045 22 C 9.116561 7.394224 7.528693 7.325894 7.875907 23 C 9.111750 7.595104 7.563948 7.518566 7.907935 24 C 8.235302 6.768338 6.540724 6.572194 6.834907 25 C 7.275261 5.577292 5.290911 5.211968 5.527397 26 C 3.188175 2.501649 1.520205 2.534990 3.004011 27 C 3.525727 3.553687 2.528181 3.633132 3.692254 28 C 4.165968 4.686673 3.803838 4.786864 4.705522 29 C 4.505568 5.043332 4.345421 5.136838 5.146983 30 C 4.240307 4.364083 3.843955 4.426717 4.675322 31 C 3.591784 3.091889 2.557152 3.118662 3.631004 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853931 3.505575 4.809977 5.814146 34 H 4.282805 2.642693 1.921561 2.497049 3.079451 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072151 5.684328 5.842789 4.953398 5.700148 37 H 8.499232 6.460291 6.755592 6.299392 7.056411 38 H 9.950478 8.249557 8.489065 8.260850 8.862814 39 H 8.485714 7.238751 6.889366 7.048740 7.169124 40 H 6.736994 5.109281 4.582963 4.582313 4.738364 41 H 3.799898 3.793031 2.719513 3.876426 3.841880 42 H 5.330240 6.088014 5.429666 6.191298 6.119754 43 H 4.920552 5.047147 4.693798 5.099736 5.388942 44 H 2.746482 1.091034 2.192448 2.825208 4.236735 45 H 3.313550 1.091400 2.182634 2.745146 4.180795 46 H 5.955939 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234905 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423831 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219640 6.713637 27 C 4.871668 7.220418 6.527386 10.446381 7.324444 28 C 6.132547 8.521000 7.886758 11.780870 8.709599 29 C 6.577332 8.975920 8.529581 12.832524 9.505161 30 C 5.863233 8.196117 7.934670 12.657112 9.049312 31 C 4.511316 6.823768 6.573835 11.418097 7.715336 32 H 6.709685 7.846620 6.941179 8.667704 6.993589 33 H 5.682923 7.575800 7.146216 11.145565 7.982350 34 H 2.442889 4.162611 3.138758 7.033592 3.729523 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173896 5.881867 4.631217 2.672937 3.409227 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893187 7.120236 6.251178 9.678277 6.859637 42 H 7.645711 10.047733 9.610019 13.848984 10.578390 43 H 6.506573 8.755401 8.635983 13.553269 9.826392 44 H 3.375467 5.095132 4.964195 9.808030 6.071043 45 H 2.547179 3.860271 3.476797 8.050796 4.410020 46 H 2.756531 4.804561 4.176136 8.526363 5.058090 47 H 2.705175 4.535851 4.423700 9.433426 5.598725 48 H 3.435112 5.728542 5.400638 10.196870 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963627 7.864576 6.662481 27 C 8.640946 9.537845 9.292106 8.082245 7.010791 28 C 10.027322 10.922802 10.652760 9.422823 8.377763 29 C 10.787115 11.783687 11.641019 10.465436 9.337211 30 C 10.268329 11.367647 11.388509 10.305499 9.085040 31 C 8.911248 10.036677 10.119145 9.086602 7.831773 32 H 7.742231 8.164433 7.888698 7.145793 6.668403 33 H 8.991493 9.939588 9.986772 9.087234 8.046046 34 H 5.048913 5.935818 5.782130 4.674054 3.489234 35 H 6.796925 8.063655 8.385674 7.525538 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595516 7.334657 6.366738 42 H 11.866050 12.850357 12.678666 11.483595 10.378628 43 H 10.999376 12.151556 12.255786 11.218371 9.964488 44 H 7.016466 8.170919 8.492100 7.731325 6.503121 45 H 5.328550 6.429555 6.742490 6.043621 4.859907 46 H 6.422599 7.400977 7.263570 6.095623 4.868591 47 H 6.813660 7.961507 8.092923 7.108688 5.797740 48 H 7.822455 8.914988 8.895385 7.770272 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460621 6.260281 7.057579 7.125571 33 H 3.000165 3.427932 3.797847 3.820751 3.430394 34 H 3.193587 3.610129 4.997296 5.877598 5.633291 35 H 2.758780 4.045721 5.007426 5.058571 4.098279 36 H 7.272183 8.295801 9.591879 10.016889 9.192559 37 H 8.274261 9.082168 10.454835 11.099895 10.456302 38 H 9.984003 10.556220 11.941818 12.773662 12.313378 39 H 8.093609 8.125636 9.411452 10.547164 10.529604 40 H 5.852837 6.089162 7.434676 8.441331 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724072 3.956236 4.883208 4.933527 4.008667 45 H 3.452446 4.467316 5.684739 6.103760 5.406186 46 H 3.330109 3.688421 4.793550 5.499669 5.265419 47 H 4.012444 4.753062 5.687584 6.012126 5.443945 48 H 2.666552 3.209201 3.973684 4.293695 3.897991 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888544 4.860071 0.000000 35 H 2.817957 7.099216 4.752647 3.499153 0.000000 36 H 7.822144 8.645534 8.506083 5.200998 5.216191 37 H 9.076261 8.204500 9.175974 5.577194 6.812329 38 H 10.968142 8.909825 10.780423 6.957709 8.937257 39 H 9.388507 7.201545 9.357903 4.970948 8.063245 40 H 7.082249 6.331654 7.461548 2.719901 5.603259 41 H 3.370755 5.081255 3.987904 3.169892 4.529553 42 H 3.392128 7.823586 4.583125 6.932384 6.068624 43 H 2.137027 7.935696 3.984626 6.554314 4.568294 44 H 2.780801 5.160711 2.713974 3.632722 2.584772 45 H 4.089260 4.593531 3.805504 2.543559 3.046176 46 H 4.263647 7.273946 6.122481 2.643117 3.063190 47 H 4.440396 8.506653 6.753647 3.897118 2.522328 48 H 3.087826 7.768078 5.614743 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195420 8.745218 10.012456 7.276041 5.403247 42 H 11.085201 12.184457 13.844611 11.523566 9.463386 43 H 9.702895 11.103598 13.066258 11.494740 9.198128 44 H 5.982622 7.017727 8.972882 8.257081 6.076032 45 H 4.760314 5.417551 7.242153 6.630680 4.570593 46 H 5.820743 6.868738 8.433146 6.315164 3.972592 47 H 5.435613 7.015765 8.903291 7.513984 5.114640 48 H 6.733550 8.114914 9.912824 8.025287 5.639143 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929206 4.489113 0.000000 45 H 4.542293 7.158948 6.056922 1.774705 0.000000 46 H 3.526573 6.465208 6.100841 4.761353 4.391125 47 H 4.920728 6.937292 6.025602 4.930398 4.837828 48 H 3.563347 5.200216 4.599530 4.427171 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920487396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376747585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000016 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000002925 -0.000002062 2 9 -0.000000192 -0.000001532 -0.000000820 3 9 0.000002420 0.000002869 0.000001465 4 8 0.000000814 0.000000719 0.000000506 5 7 -0.000002213 0.000000626 0.000001254 6 7 -0.000002268 0.000001255 0.000001107 7 7 -0.000002575 0.000002227 0.000002539 8 7 0.000000463 -0.000001016 -0.000000710 9 7 -0.000000324 0.000001609 0.000001224 10 6 -0.000002524 0.000002497 0.000002307 11 6 -0.000002204 0.000000993 0.000001327 12 6 -0.000001321 -0.000000093 0.000000047 13 6 0.000000174 -0.000000186 -0.000000184 14 6 0.000000861 -0.000001058 -0.000001202 15 6 0.000002402 -0.000000982 -0.000001339 16 6 0.000000289 -0.000001716 -0.000001168 17 6 -0.000000562 -0.000002912 -0.000001867 18 6 -0.000000076 -0.000001259 -0.000000938 19 6 -0.000000331 0.000001025 0.000000788 20 6 -0.000000213 -0.000000868 -0.000000541 21 6 -0.000000997 -0.000001272 -0.000000687 22 6 -0.000001084 -0.000000702 -0.000000252 23 6 -0.000000209 0.000000409 0.000000356 24 6 0.000000562 0.000000893 0.000000543 25 6 0.000000485 0.000000233 0.000000029 26 6 0.000000520 0.000000418 0.000000027 27 6 0.000001400 0.000001423 0.000000684 28 6 0.000001818 0.000001802 0.000000856 29 6 0.000001436 0.000001147 0.000000435 30 6 0.000000718 0.000000024 -0.000000127 31 6 0.000000333 -0.000000398 -0.000000281 32 1 -0.000003009 0.000002936 0.000002852 33 1 -0.000002126 0.000000881 0.000001057 34 1 0.000000626 0.000000405 0.000000304 35 1 0.000000409 -0.000001843 -0.000001513 36 1 -0.000000913 -0.000003328 -0.000002163 37 1 -0.000001625 -0.000002146 -0.000001151 38 1 -0.000001670 -0.000001042 -0.000000325 39 1 0.000001132 0.000001759 0.000000960 40 1 0.000001207 0.000000655 0.000000112 41 1 0.000001607 0.000001993 0.000000985 42 1 0.000001752 0.000001467 0.000000578 43 1 0.000000471 -0.000000550 -0.000000507 44 1 -0.000001878 -0.000000956 -0.000000345 45 1 -0.000001735 -0.000000708 -0.000000070 46 1 0.000002824 -0.000000287 -0.000000887 47 1 0.000002842 -0.000001754 -0.000001960 48 1 0.000002788 -0.000000732 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000085 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 28 DE= 2.73D-11 DEPred=-2.19D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00276 0.00330 0.00455 0.00864 Eigenvalues --- 0.00998 0.01180 0.01349 0.01551 0.01630 Eigenvalues --- 0.01816 0.01895 0.02053 0.02069 0.02088 Eigenvalues --- 0.02126 0.02137 0.02166 0.02171 0.02175 Eigenvalues --- 0.02195 0.02199 0.02204 0.02208 0.02217 Eigenvalues --- 0.02228 0.02238 0.02243 0.02254 0.02381 Eigenvalues --- 0.02436 0.02485 0.02807 0.03200 0.04229 Eigenvalues --- 0.04492 0.04773 0.05222 0.05485 0.05557 Eigenvalues --- 0.05661 0.05913 0.06030 0.06572 0.07007 Eigenvalues --- 0.07254 0.08235 0.08956 0.09350 0.12550 Eigenvalues --- 0.14931 0.15651 0.15876 0.15974 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16020 0.16047 0.16128 0.16601 0.18216 Eigenvalues --- 0.19373 0.20686 0.20992 0.22033 0.22235 Eigenvalues --- 0.22845 0.22929 0.23345 0.23490 0.23804 Eigenvalues --- 0.24020 0.24223 0.24727 0.24820 0.24977 Eigenvalues --- 0.25011 0.25046 0.25264 0.25882 0.26970 Eigenvalues --- 0.28138 0.28358 0.28979 0.30477 0.30735 Eigenvalues --- 0.31754 0.32840 0.33450 0.34418 0.34495 Eigenvalues --- 0.34534 0.34674 0.34841 0.35151 0.35287 Eigenvalues --- 0.35359 0.35371 0.35402 0.35428 0.35470 Eigenvalues --- 0.35673 0.35894 0.35911 0.36001 0.36359 Eigenvalues --- 0.39387 0.41092 0.41362 0.41788 0.42316 Eigenvalues --- 0.42957 0.43942 0.45376 0.46113 0.46291 Eigenvalues --- 0.46615 0.46790 0.46903 0.47224 0.47678 Eigenvalues --- 0.47865 0.47994 0.49035 0.51056 0.52104 Eigenvalues --- 0.52883 0.53125 0.54154 0.55805 0.59312 Eigenvalues --- 0.63994 0.65540 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.01117697D-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= 2.45826140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00800 0.00000 0.00000 0.00001 0.00001 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00001 -0.00001 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02773 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 -0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00001 -0.00001 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.671624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972878 6.691881 2 9 0 -2.042497 10.785559 2.824378 3 9 0 2.437547 9.519131 0.032412 4 8 0 1.047522 8.397419 4.476814 5 7 0 1.088618 11.135372 5.110544 6 7 0 2.078643 10.843443 5.978901 7 7 0 2.756070 12.416604 4.498237 8 7 0 -0.525811 7.362377 6.471547 9 7 0 3.815709 4.289784 11.927157 10 6 0 3.051731 11.639086 5.571740 11 6 0 1.512248 12.064726 4.232923 12 6 0 -0.149023 10.399697 5.133796 13 6 0 -0.089734 9.166105 4.189698 14 6 0 -1.387741 8.311804 4.361174 15 6 0 -1.367156 7.088613 3.437480 16 6 0 -1.515319 7.866024 5.789412 17 6 0 -2.201025 7.294463 8.052824 18 6 0 -0.885719 7.039709 7.759744 19 6 0 3.020136 4.760558 11.221764 20 6 0 0.115651 6.462883 8.663407 21 6 0 -0.086661 6.433749 10.050952 22 6 0 0.860677 5.874083 10.893468 23 6 0 2.039618 5.337503 10.355805 24 6 0 2.257469 5.370856 8.971707 25 6 0 1.301104 5.929663 8.137433 26 6 0 0.045826 9.650212 2.755026 27 6 0 1.187286 9.343375 2.014956 28 6 0 1.327442 9.829054 0.722524 29 6 0 0.361934 10.624955 0.121476 30 6 0 -0.782147 10.938184 0.849597 31 6 0 -0.919449 10.450144 2.139861 32 1 0 4.009166 11.663269 6.073727 33 1 0 0.888027 12.447566 3.438012 34 1 0 0.883796 7.976147 5.342363 35 1 0 -2.247597 8.940690 4.114306 36 1 0 -2.738622 7.099954 8.970153 37 1 0 -0.983368 6.870266 10.480063 38 1 0 0.701958 5.856544 11.966864 39 1 0 3.172424 4.956777 8.560392 40 1 0 1.461727 5.952149 7.064905 41 1 0 1.964084 8.734167 2.460240 42 1 0 0.507692 10.988524 -0.889981 43 1 0 -1.569454 11.556202 0.430764 44 1 0 -0.968701 11.062317 4.851984 45 1 0 -0.299196 10.072555 6.164126 46 1 0 -0.480908 6.483540 3.640647 47 1 0 -2.257152 6.472974 3.592357 48 1 0 -1.339876 7.401357 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630258 4.240516 4.789897 0.000000 5 N 5.402647 3.892661 5.497205 2.810638 0.000000 6 N 5.873974 5.190199 6.102733 3.050001 1.348857 7 N 7.592667 5.337449 5.332954 4.367315 2.190175 8 N 2.554329 5.226888 7.409152 2.743292 4.323680 9 N 9.347558 12.624352 13.066383 8.946683 10.038193 10 C 7.160624 5.850442 5.962850 3.965365 2.078519 11 C 6.566334 4.031933 4.998052 3.704672 1.346617 12 C 4.052665 3.011236 5.787042 2.423316 1.439971 13 C 4.016573 2.880975 4.877991 1.402378 2.472749 14 C 2.852112 2.984948 5.901579 2.439510 3.829680 15 C 3.745287 3.807807 5.654880 2.936641 5.020581 16 C 1.737581 4.194405 7.176416 2.928045 4.234382 17 C 1.716066 6.288842 9.528510 4.955544 5.850757 18 C 2.542776 6.302965 8.769452 4.044555 5.262198 19 C 8.187576 11.508561 12.173127 7.912794 9.039692 20 C 3.981365 7.578746 9.445947 4.705143 5.949929 21 C 4.703010 8.659499 10.782502 6.017756 6.920562 22 C 6.077383 9.882370 11.564403 6.897505 7.821466 23 C 6.762400 10.152210 11.145258 6.701482 7.876068 24 C 6.290490 9.251939 9.856551 5.552307 7.035939 25 C 4.973135 7.936495 8.936842 4.422019 6.025497 26 C 5.250413 2.378007 3.626311 2.353177 2.973480 27 C 6.422952 3.628575 2.350430 2.641043 3.578219 28 C 7.600882 4.085240 1.343368 4.027733 4.584563 29 C 7.841014 3.621155 2.353497 4.939729 5.067484 30 C 6.915766 2.347666 3.612191 4.791647 4.657716 31 C 5.583105 1.357314 4.071554 3.680218 3.650593 32 H 7.942148 6.924685 6.600363 4.689055 3.120255 33 H 6.760068 3.424439 4.751300 4.184284 2.135287 34 H 4.108089 4.774541 5.743738 0.976449 3.174335 35 H 2.853264 2.260425 6.240755 3.359222 4.115757 36 H 2.453349 7.199919 10.607938 6.017342 6.769709 37 H 4.429220 8.663763 11.308074 6.518873 7.163518 38 H 6.780964 10.743011 12.603887 7.916837 8.661678 39 H 7.116278 9.699070 9.699565 5.747072 7.376906 40 H 4.908823 7.322807 7.945535 3.584567 5.551985 41 H 6.564435 4.515916 2.595127 2.240548 3.681893 42 H 8.880132 4.510113 2.595046 5.983957 6.030368 43 H 7.353754 2.558720 4.512693 5.761683 5.398405 44 H 4.128078 2.311022 6.100181 3.362675 2.074790 45 H 3.458549 3.834239 6.737503 2.732535 2.040991 46 H 4.225563 4.648895 5.545407 2.588089 5.124797 47 H 3.521804 4.385688 6.632682 3.925127 5.936078 48 H 4.644691 3.483509 4.930921 3.323394 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375351 6.341128 0.000000 9 N 9.019401 11.061505 7.619272 0.000000 10 C 1.321260 1.358072 5.647893 9.746139 0.000000 11 C 2.204716 1.319584 5.592603 11.178412 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273617 4.331229 2.941162 9.944811 4.230187 14 C 4.587162 5.834324 2.469415 10.024801 5.678484 15 C 5.694831 6.820094 3.160438 10.332964 6.692416 16 C 4.670920 6.373357 1.303110 8.881513 5.928012 17 C 5.933967 7.965187 2.304645 7.761420 7.254169 18 C 5.140742 7.267121 1.375899 6.858050 6.437790 19 C 8.085512 10.192673 6.473620 1.162818 8.901568 20 C 5.499928 7.730927 2.454549 5.391183 6.706120 21 C 6.380873 8.643397 3.723888 4.831690 7.550389 22 C 7.094430 9.343236 4.867315 3.508665 8.145965 23 C 7.033788 9.216185 5.076317 2.592560 7.976314 24 C 6.240038 8.360807 4.238349 3.511626 7.175049 25 C 5.423012 7.578989 2.857528 4.834713 6.499614 26 C 3.993685 4.247014 4.401533 11.272719 4.574381 27 C 4.331002 4.251177 5.169164 11.432371 4.625706 28 C 5.405811 4.795039 6.524593 12.744363 5.455666 29 C 6.107721 5.300749 7.194158 13.836079 6.161887 30 C 5.873914 5.293136 6.667715 13.713273 6.122787 31 C 4.886867 4.789399 5.334113 12.496517 5.381603 32 H 2.099530 2.149402 6.262743 9.416388 1.081321 33 H 3.232165 2.148167 6.087727 12.132036 3.144527 34 H 3.170840 4.892404 1.907554 8.095980 4.262590 35 H 5.080702 6.104594 3.318465 10.928644 6.122772 36 H 6.794655 8.857564 3.347899 7.720116 8.104389 37 H 6.739622 8.973712 4.064447 5.637740 7.944513 38 H 7.913288 10.150574 5.828676 3.485938 8.936265 39 H 6.520221 8.504320 4.881304 3.491963 7.321192 40 H 5.048241 7.074763 2.508211 5.652096 6.090886 41 H 4.104040 4.282641 4.916500 10.620902 4.393514 42 H 7.047729 6.010617 8.270984 14.835604 6.974899 43 H 6.678208 5.999565 7.427544 14.627640 6.913165 44 H 3.256401 3.979089 4.063089 10.900269 4.124874 45 H 2.506530 4.195760 2.736956 9.142506 3.746151 46 H 5.570232 6.812835 2.964518 9.588521 6.541277 47 H 6.602704 7.828138 3.475387 10.541103 7.667523 48 H 6.034201 6.809733 4.161731 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803913 3.914666 2.552178 1.532915 0.000000 16 C 5.405361 2.952303 2.506309 1.501619 2.481512 17 C 7.150906 4.730107 4.783757 3.914677 4.694583 18 C 6.590866 4.327568 4.230884 3.663404 4.349269 19 C 10.220983 8.882950 8.861720 8.894291 9.233809 20 C 7.277384 5.294026 5.231028 4.918120 5.468140 21 C 8.253113 6.317520 6.466844 6.131352 6.768051 22 C 9.116549 7.394221 7.528693 7.325895 7.875917 23 C 9.111713 7.595086 7.563940 7.518567 7.907952 24 C 8.235249 6.768309 6.540709 6.572195 6.834929 25 C 7.275217 5.577267 5.290897 5.211968 5.527416 26 C 3.188174 2.501647 1.520204 2.534988 3.004006 27 C 3.525725 3.553688 2.528182 3.633130 3.692249 28 C 4.165968 4.686673 3.803839 4.786861 4.705515 29 C 4.505571 5.043329 4.345421 5.136835 5.146975 30 C 4.240312 4.364078 3.843954 4.426713 4.675316 31 C 3.591788 3.091884 2.557150 3.118658 3.630999 32 H 3.127990 4.446416 5.156197 6.579647 7.535391 33 H 1.080788 2.853931 3.505572 4.809976 5.814140 34 H 4.282790 2.642690 1.921561 2.497054 3.079461 35 H 4.889797 2.751740 2.170915 1.093524 2.159505 36 H 8.072188 5.684361 5.842802 4.953398 5.700133 37 H 8.499251 6.460308 6.755601 6.299393 7.056411 38 H 9.950474 8.249560 8.489068 8.260852 8.862822 39 H 8.485641 7.238712 6.889345 7.048740 7.169151 40 H 6.736933 5.109244 4.582941 4.582313 4.738389 41 H 3.799893 3.793035 2.719515 3.876425 3.841875 42 H 5.330244 6.088011 5.429666 6.191294 6.119746 43 H 4.920559 5.047141 4.693796 5.099731 5.388935 44 H 2.746483 1.091034 2.192448 2.825210 4.236734 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955930 4.204274 2.765976 2.164267 1.092166 47 H 6.773950 4.715866 3.508200 2.174454 1.093202 48 H 5.768581 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850714 6.218083 5.720988 10.219632 6.713636 27 C 4.871668 7.220425 6.527389 10.446380 7.324447 28 C 6.132547 8.521006 7.886761 11.780870 8.709602 29 C 6.577331 8.975925 8.529582 12.832521 9.505161 30 C 5.863231 8.196121 7.934669 12.657103 9.049309 31 C 4.511314 6.823774 6.573834 11.418085 7.715331 32 H 6.709682 7.846640 6.941171 8.667635 6.993562 33 H 5.682928 7.575830 7.146219 11.145526 7.982339 34 H 2.442895 4.162621 3.138762 7.033584 3.729523 35 H 2.120641 4.268977 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678280 6.859643 42 H 7.645710 10.047736 9.610020 13.848982 10.578391 43 H 6.506570 8.755404 8.635980 13.553257 9.826387 44 H 3.375478 5.095167 4.964205 9.808011 6.071042 45 H 2.547184 3.860302 3.476803 8.050775 4.410016 46 H 2.756530 4.804551 4.176141 8.526389 5.058105 47 H 2.705171 4.535831 4.423701 9.433450 5.598735 48 H 3.435112 5.728532 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963621 7.864565 6.662471 27 C 8.640954 9.537852 9.292106 8.082238 7.010785 28 C 10.027331 10.922810 10.652761 9.422818 8.377758 29 C 10.787119 11.783690 11.641016 10.465429 9.337204 30 C 10.268329 11.367644 11.388502 10.305488 9.085030 31 C 8.911247 10.036674 10.119135 9.086589 7.831761 32 H 7.742222 8.164408 7.888639 7.145712 6.668337 33 H 8.991495 9.939579 9.986741 9.087187 8.046008 34 H 5.048919 5.935821 5.782124 4.674040 3.489220 35 H 6.796923 8.063653 8.385671 7.525535 6.151839 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973122 8.595520 7.334653 6.366734 42 H 11.866055 12.850361 12.678665 11.483589 10.378622 43 H 10.999373 12.151551 12.255776 11.218357 9.964476 44 H 7.016474 8.170919 8.492085 7.731301 6.503101 45 H 5.328555 6.429553 6.742473 6.043593 4.859882 46 H 6.422610 7.400993 7.263593 6.095652 4.868617 47 H 6.813664 7.961517 8.092944 7.108717 5.797766 48 H 7.822462 8.914999 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547453 5.460635 6.260300 7.057598 7.125585 33 H 3.000160 3.427922 3.797837 3.820746 3.430395 34 H 3.193588 3.610133 4.997300 5.877601 5.633293 35 H 2.758778 4.045719 5.007423 5.058566 4.098274 36 H 7.272192 8.295809 9.591885 10.016895 9.192565 37 H 8.274270 9.082182 10.454848 11.099903 10.456305 38 H 9.984007 10.556231 11.941828 12.773668 12.313378 39 H 8.093591 8.125622 9.411441 10.547151 10.529588 40 H 5.852820 6.089147 7.434663 8.441319 8.278017 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956231 4.883201 4.933516 4.008655 45 H 3.452445 4.467319 5.684741 6.103758 5.406179 46 H 3.330103 3.688413 4.793541 5.499660 5.265411 47 H 4.012440 4.753056 5.687577 6.012119 5.443939 48 H 2.666547 3.209195 3.973676 4.293687 3.897983 31 32 33 34 35 31 C 0.000000 32 H 6.421699 0.000000 33 H 2.990294 4.159762 0.000000 34 H 4.430393 4.888527 4.860058 0.000000 35 H 2.817953 7.099215 4.752650 3.499157 0.000000 36 H 7.822152 8.645564 8.506122 5.201008 5.216193 37 H 9.076264 8.204515 9.175994 5.577206 6.812327 38 H 10.968141 8.909812 10.780422 6.957715 8.937254 39 H 9.388489 7.201436 9.357839 4.970927 8.063242 40 H 7.082232 6.331569 7.461495 2.719874 5.603258 41 H 3.370755 5.081268 3.987891 3.169897 4.529552 42 H 3.392128 7.823607 4.583120 6.932387 6.068618 43 H 2.137027 7.935709 3.984631 6.554315 4.568288 44 H 2.780789 5.160712 2.713976 3.632721 2.584772 45 H 4.089253 4.593531 3.805505 2.543559 3.046169 46 H 4.263640 7.273942 6.122470 2.643129 3.063190 47 H 4.440391 8.506650 6.753645 3.897128 2.522329 48 H 3.087820 7.768079 5.614737 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195429 8.745236 10.012471 7.276030 5.403232 42 H 11.085206 12.184466 13.844618 11.523555 9.463375 43 H 9.702900 11.103598 13.066255 11.494723 9.198113 44 H 5.982663 7.017747 8.972887 8.257047 6.076003 45 H 4.760352 5.417570 7.242157 6.630643 4.570557 46 H 5.820728 6.868743 8.433160 6.315198 3.972624 47 H 5.435587 7.015757 8.903296 7.514021 5.114675 48 H 6.733537 8.114915 9.912833 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929195 4.489099 0.000000 45 H 4.542300 7.158945 6.056913 1.774706 0.000000 46 H 3.526565 6.465199 6.100834 4.761352 4.391126 47 H 4.920723 6.937284 6.025596 4.930399 4.837827 48 H 3.563343 5.200207 4.599522 4.427167 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923883430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4380143506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000014 -0.000012 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2406 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000003239 -0.000002202 2 9 -0.000000476 -0.000001346 -0.000001059 3 9 0.000002368 0.000002918 0.000001511 4 8 0.000000617 0.000000907 0.000000219 5 7 -0.000001604 0.000000635 0.000000749 6 7 -0.000002330 0.000001366 0.000001944 7 7 -0.000002859 0.000002205 0.000001970 8 7 0.000000345 -0.000000869 -0.000000790 9 7 -0.000000284 0.000001495 0.000001254 10 6 -0.000002863 0.000002098 0.000002201 11 6 -0.000002176 0.000001669 0.000001527 12 6 -0.000001417 -0.000000448 0.000000194 13 6 0.000000266 -0.000000059 -0.000000052 14 6 0.000000736 -0.000001324 -0.000001024 15 6 0.000002432 -0.000001100 -0.000001329 16 6 0.000000421 -0.000001439 -0.000001255 17 6 -0.000000417 -0.000002387 -0.000001673 18 6 -0.000000247 -0.000001772 -0.000001098 19 6 -0.000000390 0.000001183 0.000000759 20 6 -0.000000185 -0.000000832 -0.000000617 21 6 -0.000001015 -0.000001314 -0.000000646 22 6 -0.000001013 -0.000000670 -0.000000175 23 6 -0.000000264 0.000000380 0.000000373 24 6 0.000000550 0.000000854 0.000000474 25 6 0.000000638 0.000000271 0.000000047 26 6 0.000000820 0.000000247 0.000000116 27 6 0.000001310 0.000001458 0.000000707 28 6 0.000001804 0.000001799 0.000000798 29 6 0.000001392 0.000001115 0.000000531 30 6 0.000000740 0.000000044 -0.000000238 31 6 0.000000509 -0.000000393 -0.000000455 32 1 -0.000002997 0.000002942 0.000002870 33 1 -0.000002028 0.000000838 0.000001241 34 1 0.000000413 0.000000547 0.000000208 35 1 0.000000502 -0.000001963 -0.000001391 36 1 -0.000000912 -0.000003258 -0.000002123 37 1 -0.000001622 -0.000002146 -0.000001129 38 1 -0.000001672 -0.000001037 -0.000000351 39 1 0.000001114 0.000001720 0.000000956 40 1 0.000001182 0.000000566 0.000000183 41 1 0.000001642 0.000001968 0.000001052 42 1 0.000001741 0.000001457 0.000000633 43 1 0.000000487 -0.000000557 -0.000000521 44 1 -0.000001634 -0.000001007 -0.000000170 45 1 -0.000001716 -0.000000649 -0.000000075 46 1 0.000002777 -0.000000315 -0.000000934 47 1 0.000002839 -0.000001788 -0.000001996 48 1 0.000002769 -0.000000770 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000087 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= -6.82D-12 DEPred=-1.67D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00257 0.00317 0.00429 0.00848 Eigenvalues --- 0.01004 0.01163 0.01347 0.01573 0.01632 Eigenvalues --- 0.01817 0.01894 0.02052 0.02068 0.02090 Eigenvalues --- 0.02126 0.02137 0.02168 0.02171 0.02178 Eigenvalues --- 0.02197 0.02198 0.02206 0.02208 0.02217 Eigenvalues --- 0.02230 0.02237 0.02243 0.02257 0.02389 Eigenvalues --- 0.02428 0.02486 0.02826 0.03229 0.04249 Eigenvalues --- 0.04497 0.04777 0.05219 0.05484 0.05565 Eigenvalues --- 0.05660 0.05909 0.06082 0.06603 0.07006 Eigenvalues --- 0.07261 0.08233 0.08965 0.09343 0.12572 Eigenvalues --- 0.15009 0.15587 0.15874 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16032 0.16046 0.16122 0.16587 0.18242 Eigenvalues --- 0.19495 0.20721 0.21039 0.22032 0.22217 Eigenvalues --- 0.22759 0.22931 0.23404 0.23486 0.23808 Eigenvalues --- 0.24081 0.24222 0.24738 0.24851 0.24978 Eigenvalues --- 0.25011 0.25042 0.25252 0.25888 0.26599 Eigenvalues --- 0.28218 0.28349 0.28996 0.30398 0.31096 Eigenvalues --- 0.32040 0.32670 0.33434 0.34417 0.34490 Eigenvalues --- 0.34611 0.34700 0.34869 0.35128 0.35287 Eigenvalues --- 0.35360 0.35376 0.35403 0.35429 0.35446 Eigenvalues --- 0.35672 0.35898 0.35924 0.35990 0.36347 Eigenvalues --- 0.39247 0.41050 0.41278 0.41731 0.42317 Eigenvalues --- 0.42922 0.43875 0.45377 0.46161 0.46330 Eigenvalues --- 0.46584 0.46830 0.46902 0.47260 0.47674 Eigenvalues --- 0.47849 0.47967 0.48970 0.51202 0.51890 Eigenvalues --- 0.52761 0.53126 0.54171 0.55710 0.59130 Eigenvalues --- 0.64049 0.65095 1.26136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.02388560D-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= 2.16631648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00001 -0.00001 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 0.00000 0.00000 0.00001 0.00001 3.13600 D43 -1.02773 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00001 0.00001 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 -0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.578790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972916 6.691895 2 9 0 -2.042503 10.785546 2.824359 3 9 0 2.437567 9.519138 0.032428 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088601 11.135388 5.110541 6 7 0 2.078628 10.843469 5.978900 7 7 0 2.756041 12.416633 4.498232 8 7 0 -0.525810 7.362370 6.471546 9 7 0 3.815696 4.289730 11.927142 10 6 0 3.051709 11.639119 5.571735 11 6 0 1.512221 12.064747 4.232922 12 6 0 -0.149034 10.399700 5.133795 13 6 0 -0.089735 9.166107 4.189699 14 6 0 -1.387737 8.311798 4.361174 15 6 0 -1.367141 7.088602 3.437488 16 6 0 -1.515315 7.866028 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039720 7.759749 19 6 0 3.020127 4.760517 11.221753 20 6 0 0.115655 6.462882 8.663407 21 6 0 -0.086645 6.433765 10.050955 22 6 0 0.860690 5.874087 10.893467 23 6 0 2.039613 5.337477 10.355798 24 6 0 2.257452 5.370812 8.971697 25 6 0 1.301092 5.929633 8.137428 26 6 0 0.045828 9.650212 2.755026 27 6 0 1.187295 9.343379 2.014964 28 6 0 1.327456 9.829055 0.722531 29 6 0 0.361946 10.624947 0.121474 30 6 0 -0.782142 10.938170 0.849586 31 6 0 -0.919449 10.450135 2.139852 32 1 0 4.009144 11.663311 6.073720 33 1 0 0.887995 12.447581 3.438012 34 1 0 0.883794 7.976151 5.342366 35 1 0 -2.247597 8.940677 4.114300 36 1 0 -2.738601 7.100018 8.970177 37 1 0 -0.983338 6.870304 10.480070 38 1 0 0.701980 5.856561 11.966865 39 1 0 3.172394 4.956709 8.560377 40 1 0 1.461704 5.952105 7.064897 41 1 0 1.964095 8.734178 2.460255 42 1 0 0.507708 10.988513 -0.889984 43 1 0 -1.569450 11.556182 0.430746 44 1 0 -0.968717 11.062313 4.851984 45 1 0 -0.299202 10.072558 6.164125 46 1 0 -0.480890 6.483535 3.640661 47 1 0 -2.257134 6.472959 3.592364 48 1 0 -1.339858 7.401341 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240519 4.789893 0.000000 5 N 5.402615 3.892664 5.497201 2.810641 0.000000 6 N 5.873945 5.190203 6.102723 3.050005 1.348857 7 N 7.592634 5.337445 5.332946 4.367320 2.190175 8 N 2.554329 5.226898 7.409149 2.743294 4.323693 9 N 9.347558 12.624372 13.066375 8.946690 10.038233 10 C 7.160593 5.850441 5.962837 3.965368 2.078518 11 C 6.566300 4.031931 4.998054 3.704679 1.346617 12 C 4.052632 3.011245 5.787041 2.423315 1.439971 13 C 4.016560 2.880979 4.877990 1.402378 2.472750 14 C 2.852113 2.984953 5.901581 2.439509 3.829682 15 C 3.745305 3.807812 5.654886 2.936639 5.020583 16 C 1.737580 4.194409 7.176416 2.928043 4.234379 17 C 1.716066 6.288839 9.528504 4.955535 5.850729 18 C 2.542776 6.302971 8.769446 4.044552 5.262196 19 C 8.187576 11.508580 12.173119 7.912800 9.039727 20 C 3.981365 7.578757 9.445940 4.705142 5.949940 21 C 4.703011 8.659507 10.782489 6.017749 6.920560 22 C 6.077384 9.882381 11.564390 6.897501 7.821474 23 C 6.762400 10.152226 11.145251 6.701487 7.876097 24 C 6.290490 9.251958 9.856551 5.552320 7.035984 25 C 4.973135 7.936512 8.936842 4.422032 6.025536 26 C 5.250405 2.378008 3.626311 2.353176 2.973479 27 C 6.422946 3.628575 2.350430 2.641040 3.578217 28 C 7.600878 4.085240 1.343368 4.027729 4.584561 29 C 7.841011 3.621154 2.353497 4.939726 5.067482 30 C 6.915762 2.347666 3.612191 4.791646 4.657716 31 C 5.583098 1.357314 4.071554 3.680218 3.650593 32 H 7.942120 6.924685 6.600345 4.689058 3.120254 33 H 6.760033 3.424434 4.751311 4.184292 2.135287 34 H 4.108077 4.774544 5.743732 0.976449 3.174345 35 H 2.853261 2.260431 6.240758 3.359221 4.115759 36 H 2.453349 7.199912 10.607932 6.017331 6.769673 37 H 4.429222 8.663767 11.308057 6.518859 7.163499 38 H 6.780964 10.743021 12.603870 7.916829 8.661678 39 H 7.116277 9.699093 9.699570 5.747092 7.376967 40 H 4.908822 7.322827 7.945544 3.584592 5.552039 41 H 6.564428 4.515917 2.595127 2.240544 3.681890 42 H 8.880130 4.510113 2.595046 5.983954 6.030366 43 H 7.353751 2.558719 4.512692 5.761682 5.398406 44 H 4.128038 2.311035 6.100188 3.362675 2.074789 45 H 3.458514 3.834252 6.737499 2.732531 2.040991 46 H 4.225580 4.648901 5.545415 2.588089 5.124801 47 H 3.521835 4.385693 6.632689 3.925126 5.936080 48 H 4.644707 3.483514 4.930928 3.323390 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375369 6.341143 0.000000 9 N 9.019450 11.061561 7.619273 0.000000 10 C 1.321260 1.358072 5.647910 9.746198 0.000000 11 C 2.204717 1.319584 5.592616 11.178457 2.084132 12 C 2.423553 3.593246 3.340197 9.959939 3.460159 13 C 3.273619 4.331229 2.941166 9.944821 4.230187 14 C 4.587165 5.834325 2.469413 10.024800 5.678486 15 C 5.694834 6.820097 3.160427 10.332943 6.692418 16 C 4.670919 6.373354 1.303110 8.881513 5.928010 17 C 5.933941 7.965160 2.304645 7.761420 7.254143 18 C 5.140743 7.267121 1.375900 6.858050 6.437791 19 C 8.085557 10.192722 6.473621 1.162818 8.901621 20 C 5.499944 7.730943 2.454549 5.391183 6.706137 21 C 6.380872 8.643397 3.723888 4.831690 7.550390 22 C 7.094442 9.343249 4.867315 3.508666 8.145980 23 C 7.033826 9.216225 5.076317 2.592560 7.976358 24 C 6.240096 8.360866 4.238349 3.511626 7.175114 25 C 5.423061 7.579037 2.857528 4.834713 6.499667 26 C 3.993683 4.247011 4.401536 11.272727 4.574377 27 C 4.330997 4.251173 5.169163 11.432372 4.625698 28 C 5.405804 4.795032 6.524593 12.744362 5.455654 29 C 6.107716 5.300740 7.194160 13.836082 6.161877 30 C 5.873911 5.293128 6.667720 13.713282 6.122780 31 C 4.886867 4.789394 5.334118 12.496529 5.381598 32 H 2.099530 2.149402 6.262761 9.416457 1.081321 33 H 3.232166 2.148167 6.087737 12.132077 3.144527 34 H 3.170855 4.892418 1.907553 8.095988 4.262605 35 H 5.080706 6.104594 3.318466 10.928647 6.122773 36 H 6.794620 8.857527 3.347899 7.720115 8.104353 37 H 6.739600 8.973690 4.064447 5.637740 7.944492 38 H 7.913289 10.150577 5.828676 3.485939 8.936268 39 H 6.520299 8.504402 4.881304 3.491962 7.321281 40 H 5.048310 7.074829 2.508212 5.652096 6.090959 41 H 4.104033 4.282639 4.916496 10.620899 4.393506 42 H 7.047723 6.010607 8.270985 14.835606 6.974887 43 H 6.678207 5.999557 7.427550 14.627653 6.913158 44 H 3.256401 3.979089 4.063093 10.900291 4.124873 45 H 2.506529 4.195760 2.736966 9.142530 3.746151 46 H 5.570235 6.812841 2.964502 9.588493 6.541280 47 H 6.602707 7.828140 3.475374 10.541076 7.667524 48 H 6.034203 6.809735 4.161721 11.278796 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952297 2.506307 1.501619 2.481513 17 C 7.150878 4.730080 4.783747 3.914677 4.694594 18 C 6.590864 4.327562 4.230882 3.663403 4.349265 19 C 10.221023 8.882972 8.861729 8.894290 9.233790 20 C 7.277396 5.294031 5.231030 4.918119 5.468130 21 C 8.253111 6.317515 6.466841 6.131350 6.768045 22 C 9.116558 7.394223 7.528693 7.325893 7.875907 23 C 9.111746 7.595103 7.563948 7.518566 7.907934 24 C 8.235298 6.768337 6.540724 6.572194 6.834907 25 C 7.275257 5.577291 5.290910 5.211968 5.527396 26 C 3.188175 2.501649 1.520205 2.534990 3.004011 27 C 3.525727 3.553687 2.528181 3.633132 3.692254 28 C 4.165969 4.686674 3.803838 4.786864 4.705521 29 C 4.505570 5.043332 4.345421 5.136838 5.146982 30 C 4.240310 4.364083 3.843955 4.426717 4.675322 31 C 3.591786 3.091889 2.557152 3.118662 3.631004 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853931 3.505575 4.809977 5.814146 34 H 4.282803 2.642693 1.921561 2.497048 3.079450 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072150 5.684328 5.842789 4.953398 5.700147 37 H 8.499231 6.460291 6.755591 6.299392 7.056411 38 H 9.950475 8.249557 8.489065 8.260850 8.862814 39 H 8.485709 7.238750 6.889365 7.048739 7.169124 40 H 6.736990 5.109280 4.582962 4.582313 4.738364 41 H 3.799898 3.793032 2.719513 3.876425 3.841879 42 H 5.330243 6.088015 5.429666 6.191298 6.119753 43 H 4.920556 5.047148 4.693798 5.099736 5.388942 44 H 2.746482 1.091034 2.192448 2.825209 4.236735 45 H 3.313551 1.091400 2.182634 2.745145 4.180794 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768586 4.234905 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219639 6.713637 27 C 4.871667 7.220418 6.527385 10.446380 7.324444 28 C 6.132547 8.521000 7.886758 11.780869 8.709598 29 C 6.577332 8.975920 8.529581 12.832523 9.505160 30 C 5.863234 8.196117 7.934670 12.657112 9.049312 31 C 4.511316 6.823769 6.573835 11.418096 7.715335 32 H 6.709683 7.846616 6.941174 8.667696 6.993583 33 H 5.682923 7.575801 7.146216 11.145562 7.982348 34 H 2.442888 4.162610 3.138757 7.033591 3.729522 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024121 2.678823 4.596521 2.151273 41 H 4.893187 7.120235 6.251178 9.678276 6.859636 42 H 7.645711 10.047733 9.610019 13.848983 10.578390 43 H 6.506573 8.755402 8.635983 13.553268 9.826392 44 H 3.375468 5.095134 4.964196 9.808030 6.071044 45 H 2.547178 3.860270 3.476796 8.050796 4.410020 46 H 2.756531 4.804561 4.176135 8.526362 5.058090 47 H 2.705174 4.535850 4.423699 9.433425 5.598724 48 H 3.435112 5.728541 5.400638 10.196869 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864576 6.662481 27 C 8.640945 9.537845 9.292105 8.082244 7.010790 28 C 10.027322 10.922802 10.652759 9.422822 8.377762 29 C 10.787115 11.783686 11.641018 10.465435 9.337210 30 C 10.268329 11.367646 11.388509 10.305499 9.085040 31 C 8.911248 10.036677 10.119145 9.086602 7.831772 32 H 7.742225 8.164425 7.888689 7.145785 6.668396 33 H 8.991492 9.939586 9.986770 9.087230 8.046043 34 H 5.048913 5.935818 5.782129 4.674053 3.489233 35 H 6.796925 8.063655 8.385673 7.525538 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973109 8.595515 7.334656 6.366737 42 H 11.866050 12.850357 12.678665 11.483594 10.378627 43 H 10.999376 12.151556 12.255785 11.218370 9.964487 44 H 7.016467 8.170920 8.492100 7.731325 6.503121 45 H 5.328550 6.429555 6.742490 6.043621 4.859907 46 H 6.422599 7.400977 7.263569 6.095623 4.868591 47 H 6.813660 7.961506 8.092922 7.108688 5.797739 48 H 7.822455 8.914988 8.895385 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547448 5.460625 6.260286 7.057584 7.125575 33 H 3.000165 3.427931 3.797847 3.820752 3.430397 34 H 3.193587 3.610129 4.997296 5.877598 5.633291 35 H 2.758780 4.045721 5.007426 5.058571 4.098280 36 H 7.272183 8.295801 9.591878 10.016889 9.192559 37 H 8.274261 9.082168 10.454834 11.099895 10.456302 38 H 9.984003 10.556220 11.941817 12.773662 12.313378 39 H 8.093608 8.125634 9.411450 10.547163 10.529603 40 H 5.852837 6.089160 7.434674 8.441330 8.278031 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724072 3.956236 4.883208 4.933527 4.008667 45 H 3.452446 4.467316 5.684740 6.103760 5.406186 46 H 3.330109 3.688420 4.793548 5.499668 5.265418 47 H 4.012444 4.753061 5.687584 6.012126 5.443945 48 H 2.666551 3.209201 3.973683 4.293695 3.897990 31 32 33 34 35 31 C 0.000000 32 H 6.421693 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888542 4.860069 0.000000 35 H 2.817958 7.099216 4.752649 3.499152 0.000000 36 H 7.822144 8.645529 8.506084 5.200997 5.216191 37 H 9.076261 8.204494 9.175974 5.577194 6.812329 38 H 10.968142 8.909817 10.780422 6.957709 8.937257 39 H 9.388507 7.201537 9.357899 4.970947 8.063244 40 H 7.082248 6.331648 7.461545 2.719900 5.603259 41 H 3.370755 5.081257 3.987901 3.169892 4.529553 42 H 3.392128 7.823592 4.583126 6.932384 6.068624 43 H 2.137027 7.935701 3.984629 6.554314 4.568294 44 H 2.780801 5.160711 2.713976 3.632722 2.584773 45 H 4.089260 4.593530 3.805504 2.543559 3.046175 46 H 4.263646 7.273944 6.122479 2.643116 3.063190 47 H 4.440396 8.506652 6.753648 3.897117 2.522329 48 H 3.087826 7.768078 5.614744 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195420 8.745217 10.012455 7.276040 5.403245 42 H 11.085201 12.184457 13.844611 11.523565 9.463385 43 H 9.702895 11.103598 13.066259 11.494739 9.198127 44 H 5.982623 7.017728 8.972882 8.257081 6.076032 45 H 4.760314 5.417551 7.242154 6.630680 4.570593 46 H 5.820743 6.868738 8.433146 6.315163 3.972592 47 H 5.435613 7.015764 8.903290 7.513983 5.114639 48 H 6.733550 8.114913 9.912823 8.025286 5.639143 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929205 4.489112 0.000000 45 H 4.542293 7.158948 6.056922 1.774705 0.000000 46 H 3.526571 6.465207 6.100841 4.761353 4.391124 47 H 4.920727 6.937292 6.025603 4.930399 4.837827 48 H 3.563346 5.200216 4.599530 4.427171 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921008664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377268876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000014 0.000012 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2987 2513. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000230 -0.000002838 -0.000002049 2 9 -0.000000179 -0.000001548 -0.000000824 3 9 0.000002419 0.000002876 0.000001465 4 8 0.000000799 0.000000714 0.000000478 5 7 -0.000002227 0.000000647 0.000001246 6 7 -0.000002232 0.000001200 0.000001036 7 7 -0.000002576 0.000002236 0.000002488 8 7 0.000000405 -0.000000987 -0.000000715 9 7 -0.000000342 0.000001611 0.000001213 10 6 -0.000002567 0.000002519 0.000002388 11 6 -0.000002155 0.000000997 0.000001324 12 6 -0.000001371 -0.000000114 0.000000103 13 6 0.000000258 -0.000000147 -0.000000202 14 6 0.000000786 -0.000001141 -0.000001174 15 6 0.000002435 -0.000000984 -0.000001333 16 6 0.000000277 -0.000001765 -0.000001235 17 6 -0.000000617 -0.000002973 -0.000001873 18 6 -0.000000042 -0.000001214 -0.000000954 19 6 -0.000000295 0.000001020 0.000000812 20 6 -0.000000199 -0.000000859 -0.000000530 21 6 -0.000000995 -0.000001284 -0.000000675 22 6 -0.000001056 -0.000000707 -0.000000245 23 6 -0.000000240 0.000000417 0.000000358 24 6 0.000000570 0.000000876 0.000000552 25 6 0.000000484 0.000000243 0.000000028 26 6 0.000000491 0.000000445 0.000000049 27 6 0.000001413 0.000001442 0.000000659 28 6 0.000001834 0.000001788 0.000000848 29 6 0.000001412 0.000001147 0.000000448 30 6 0.000000725 0.000000018 -0.000000142 31 6 0.000000327 -0.000000380 -0.000000259 32 1 -0.000003017 0.000002945 0.000002841 33 1 -0.000002134 0.000000864 0.000001065 34 1 0.000000646 0.000000406 0.000000331 35 1 0.000000422 -0.000001825 -0.000001512 36 1 -0.000000930 -0.000003345 -0.000002149 37 1 -0.000001628 -0.000002144 -0.000001147 38 1 -0.000001666 -0.000001042 -0.000000332 39 1 0.000001128 0.000001757 0.000000963 40 1 0.000001205 0.000000650 0.000000106 41 1 0.000001615 0.000001984 0.000000989 42 1 0.000001755 0.000001466 0.000000582 43 1 0.000000482 -0.000000554 -0.000000508 44 1 -0.000001865 -0.000000950 -0.000000351 45 1 -0.000001748 -0.000000688 -0.000000057 46 1 0.000002802 -0.000000289 -0.000000900 47 1 0.000002836 -0.000001759 -0.000001965 48 1 0.000002784 -0.000000733 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000087 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 30 DE= -9.09D-12 DEPred=-1.58D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00274 0.00324 0.00430 0.00852 Eigenvalues --- 0.01000 0.01158 0.01341 0.01473 0.01629 Eigenvalues --- 0.01817 0.01894 0.02053 0.02068 0.02082 Eigenvalues --- 0.02126 0.02137 0.02167 0.02171 0.02177 Eigenvalues --- 0.02195 0.02199 0.02205 0.02208 0.02217 Eigenvalues --- 0.02229 0.02237 0.02243 0.02257 0.02395 Eigenvalues --- 0.02440 0.02487 0.02853 0.03208 0.04176 Eigenvalues --- 0.04516 0.04772 0.05230 0.05487 0.05553 Eigenvalues --- 0.05660 0.05914 0.06159 0.06574 0.06985 Eigenvalues --- 0.07253 0.08236 0.08954 0.09343 0.12555 Eigenvalues --- 0.14808 0.15481 0.15811 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16020 0.16035 0.16115 0.16698 0.18244 Eigenvalues --- 0.19359 0.20740 0.21026 0.22028 0.22175 Eigenvalues --- 0.22730 0.22923 0.23264 0.23497 0.23809 Eigenvalues --- 0.24033 0.24208 0.24736 0.24858 0.24971 Eigenvalues --- 0.25011 0.25044 0.25239 0.25887 0.26834 Eigenvalues --- 0.28197 0.28424 0.28969 0.30359 0.31076 Eigenvalues --- 0.31931 0.32683 0.33431 0.34413 0.34490 Eigenvalues --- 0.34553 0.34684 0.34864 0.35175 0.35287 Eigenvalues --- 0.35359 0.35379 0.35404 0.35428 0.35444 Eigenvalues --- 0.35667 0.35898 0.35918 0.35984 0.36358 Eigenvalues --- 0.39207 0.41011 0.41327 0.41748 0.42312 Eigenvalues --- 0.42917 0.43936 0.45374 0.46114 0.46370 Eigenvalues --- 0.46595 0.46817 0.46902 0.47234 0.47676 Eigenvalues --- 0.47839 0.47962 0.49058 0.51079 0.51685 Eigenvalues --- 0.52620 0.53192 0.54200 0.55504 0.58948 Eigenvalues --- 0.63974 0.64536 1.26013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.08351929D-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= 2.40399584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00800 0.00000 0.00000 0.00001 0.00001 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00001 0.00001 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 -0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00001 -0.00001 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.538536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691883 2 9 0 -2.042497 10.785557 2.824377 3 9 0 2.437550 9.519133 0.032415 4 8 0 1.047524 8.397420 4.476815 5 7 0 1.088617 11.135375 5.110541 6 7 0 2.078643 10.843449 5.978897 7 7 0 2.756064 12.416611 4.498232 8 7 0 -0.525811 7.362376 6.471548 9 7 0 3.815706 4.289774 11.927156 10 6 0 3.051728 11.639095 5.571735 11 6 0 1.512242 12.064730 4.232920 12 6 0 -0.149023 10.399697 5.133796 13 6 0 -0.089733 9.166104 4.189699 14 6 0 -1.387739 8.311803 4.361174 15 6 0 -1.367154 7.088611 3.437482 16 6 0 -1.515318 7.866024 5.789413 17 6 0 -2.201023 7.294468 8.052826 18 6 0 -0.885718 7.039710 7.759745 19 6 0 3.020133 4.760550 11.221764 20 6 0 0.115651 6.462882 8.663407 21 6 0 -0.086660 6.433751 10.050953 22 6 0 0.860678 5.874083 10.893469 23 6 0 2.039616 5.337498 10.355805 24 6 0 2.257465 5.370848 8.971707 25 6 0 1.301102 5.929658 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327444 9.829055 0.722525 29 6 0 0.361936 10.624955 0.121476 30 6 0 -0.782146 10.938182 0.849596 31 6 0 -0.919449 10.450143 2.139861 32 1 0 4.009164 11.663281 6.073719 33 1 0 0.888018 12.447568 3.438010 34 1 0 0.883798 7.976147 5.342364 35 1 0 -2.247596 8.940689 4.114306 36 1 0 -2.738620 7.099961 8.970156 37 1 0 -0.983364 6.870271 10.480064 38 1 0 0.701960 5.856545 11.966865 39 1 0 3.172419 4.956765 8.560391 40 1 0 1.461723 5.952142 7.064905 41 1 0 1.964087 8.734168 2.460242 42 1 0 0.507694 10.988524 -0.889981 43 1 0 -1.569453 11.556200 0.430763 44 1 0 -0.968703 11.062315 4.851985 45 1 0 -0.299194 10.072556 6.164126 46 1 0 -0.480905 6.483539 3.640649 47 1 0 -2.257149 6.472973 3.592358 48 1 0 -1.339873 7.401355 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876318 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240516 4.789897 0.000000 5 N 5.402643 3.892659 5.497202 2.810640 0.000000 6 N 5.873973 5.190197 6.102727 3.050002 1.348857 7 N 7.592663 5.337445 5.332950 4.367318 2.190175 8 N 2.554329 5.226888 7.409153 2.743293 4.323684 9 N 9.347558 12.624355 13.066384 8.946685 10.038203 10 C 7.160622 5.850439 5.962845 3.965367 2.078519 11 C 6.566329 4.031929 4.998050 3.704674 1.346617 12 C 4.052660 3.011237 5.787041 2.423316 1.439971 13 C 4.016572 2.880975 4.877991 1.402378 2.472749 14 C 2.852112 2.984948 5.901580 2.439510 3.829680 15 C 3.745289 3.807807 5.654882 2.936641 5.020581 16 C 1.737581 4.194404 7.176417 2.928045 4.234383 17 C 1.716066 6.288841 9.528510 4.955544 5.850756 18 C 2.542776 6.302965 8.769452 4.044556 5.262200 19 C 8.187576 11.508563 12.173128 7.912796 9.039701 20 C 3.981365 7.578747 9.445947 4.705144 5.949934 21 C 4.703010 8.659499 10.782502 6.017756 6.920565 22 C 6.077383 9.882371 11.564403 6.897506 7.821471 23 C 6.762400 10.152212 11.145260 6.701484 7.876076 24 C 6.290490 9.251941 9.856554 5.552310 7.035949 25 C 4.973135 7.936497 8.936844 4.422022 6.025506 26 C 5.250412 2.378007 3.626311 2.353177 2.973478 27 C 6.422951 3.628575 2.350430 2.641043 3.578217 28 C 7.600881 4.085240 1.343368 4.027733 4.584560 29 C 7.841013 3.621155 2.353497 4.939729 5.067481 30 C 6.915764 2.347666 3.612191 4.791647 4.657713 31 C 5.583103 1.357314 4.071554 3.680218 3.650590 32 H 7.942148 6.924682 6.600356 4.689057 3.120255 33 H 6.760061 3.424434 4.751300 4.184287 2.135287 34 H 4.108088 4.774541 5.743737 0.976449 3.174337 35 H 2.853264 2.260424 6.240755 3.359222 4.115756 36 H 2.453349 7.199917 10.607938 6.017341 6.769707 37 H 4.429220 8.663762 11.308073 6.518872 7.163519 38 H 6.780964 10.743012 12.603886 7.916837 8.661682 39 H 7.116278 9.699073 9.699568 5.747075 7.376918 40 H 4.908822 7.322809 7.945539 3.584572 5.551996 41 H 6.564434 4.515916 2.595127 2.240548 3.681892 42 H 8.880131 4.510113 2.595046 5.983957 6.030365 43 H 7.353752 2.558720 4.512693 5.761683 5.398402 44 H 4.128071 2.311023 6.100183 3.362676 2.074790 45 H 3.458546 3.834241 6.737502 2.732534 2.040991 46 H 4.225565 4.648895 5.545410 2.588090 5.124799 47 H 3.521809 4.385687 6.632684 3.925128 5.936078 48 H 4.644693 3.483509 4.930923 3.323393 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375357 6.341133 0.000000 9 N 9.019414 11.061521 7.619272 0.000000 10 C 1.321260 1.358072 5.647900 9.746156 0.000000 11 C 2.204717 1.319584 5.592607 11.178424 2.084132 12 C 2.423553 3.593246 3.340190 9.959919 3.460160 13 C 3.273617 4.331229 2.941162 9.944813 4.230187 14 C 4.587163 5.834324 2.469415 10.024801 5.678486 15 C 5.694832 6.820095 3.160437 10.332962 6.692417 16 C 4.670922 6.373358 1.303110 8.881513 5.928014 17 C 5.933969 7.965187 2.304645 7.761420 7.254171 18 C 5.140747 7.267125 1.375900 6.858050 6.437795 19 C 8.085524 10.192688 6.473620 1.162818 8.901584 20 C 5.499936 7.730935 2.454549 5.391183 6.706129 21 C 6.380879 8.643403 3.723888 4.831690 7.550396 22 C 7.094438 9.343245 4.867315 3.508665 8.145976 23 C 7.033800 9.216198 5.076317 2.592560 7.976329 24 C 6.240052 8.360823 4.238349 3.511626 7.175066 25 C 5.423024 7.579002 2.857528 4.834713 6.499629 26 C 3.993682 4.247012 4.401533 11.272722 4.574379 27 C 4.330999 4.251175 5.169165 11.432373 4.625703 28 C 5.405806 4.795035 6.524594 12.744365 5.455660 29 C 6.107717 5.300743 7.194159 13.836081 6.161881 30 C 5.873910 5.293130 6.667716 13.713275 6.122782 31 C 4.886864 4.789395 5.334113 12.496519 5.381599 32 H 2.099530 2.149401 6.262750 9.416409 1.081321 33 H 3.232165 2.148167 6.087729 12.132047 3.144527 34 H 3.170844 4.892409 1.907555 8.095982 4.262595 35 H 5.080703 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857563 3.347899 7.720115 8.104390 37 H 6.739624 8.973714 4.064447 5.637740 7.944517 38 H 7.913294 10.150581 5.828676 3.485938 8.936274 39 H 6.520237 8.504340 4.881304 3.491963 7.321213 40 H 5.048256 7.074779 2.508211 5.652096 6.090903 41 H 4.104037 4.282641 4.916500 10.620904 4.393512 42 H 7.047724 6.010610 8.270984 14.835606 6.974892 43 H 6.678204 5.999559 7.427545 14.627643 6.913159 44 H 3.256401 3.979088 4.063088 10.900272 4.124873 45 H 2.506530 4.195760 2.736958 9.142509 3.746151 46 H 5.570234 6.812838 2.964516 9.588518 6.541280 47 H 6.602706 7.828139 3.475385 10.541100 7.667524 48 H 6.034201 6.809732 4.161730 11.278815 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803913 3.914666 2.552178 1.532915 0.000000 16 C 5.405361 2.952303 2.506309 1.501619 2.481512 17 C 7.150904 4.730105 4.783756 3.914677 4.694584 18 C 6.590868 4.327568 4.230884 3.663404 4.349268 19 C 10.220994 8.882954 8.861722 8.894291 9.233807 20 C 7.277389 5.294027 5.231029 4.918120 5.468139 21 C 8.253117 6.317520 6.466844 6.131352 6.768051 22 C 9.116554 7.394222 7.528693 7.325895 7.875916 23 C 9.111723 7.595089 7.563942 7.518567 7.907950 24 C 8.235261 6.768314 6.540712 6.572195 6.834927 25 C 7.275227 5.577271 5.290900 5.211969 5.527414 26 C 3.188172 2.501647 1.520204 2.534988 3.004007 27 C 3.525723 3.553687 2.528182 3.633131 3.692250 28 C 4.165965 4.686672 3.803839 4.786862 4.705516 29 C 4.505567 5.043329 4.345421 5.136835 5.146976 30 C 4.240308 4.364078 3.843954 4.426713 4.675316 31 C 3.591784 3.091884 2.557150 3.118658 3.630999 32 H 3.127990 4.446416 5.156198 6.579649 7.535392 33 H 1.080788 2.853931 3.505572 4.809975 5.814139 34 H 4.282794 2.642691 1.921562 2.497054 3.079461 35 H 4.889795 2.751740 2.170915 1.093524 2.159505 36 H 8.072185 5.684358 5.842801 4.953398 5.700135 37 H 8.499252 6.460307 6.755600 6.299393 7.056411 38 H 9.950479 8.249560 8.489068 8.260852 8.862821 39 H 8.485656 7.238718 6.889348 7.048740 7.169148 40 H 6.736945 5.109250 4.582945 4.582313 4.738386 41 H 3.799894 3.793034 2.719515 3.876425 3.841877 42 H 5.330239 6.088011 5.429666 6.191295 6.119747 43 H 4.920553 5.047141 4.693796 5.099731 5.388936 44 H 2.746483 1.091034 2.192448 2.825209 4.236733 45 H 3.313551 1.091400 2.182634 2.745144 4.180796 46 H 5.955931 4.204275 2.765977 2.164267 1.092165 47 H 6.773949 4.715866 3.508200 2.174454 1.093202 48 H 5.768580 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850714 6.218083 5.720988 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132548 8.521005 7.886761 11.780872 8.709603 29 C 6.577331 8.975924 8.529582 12.832522 9.505161 30 C 5.863231 8.196120 7.934669 12.657105 9.049309 31 C 4.511314 6.823773 6.573834 11.418087 7.715331 32 H 6.709686 7.846643 6.941178 8.667654 6.993574 33 H 5.682927 7.575826 7.146220 11.145536 7.982343 34 H 2.442895 4.162621 3.138763 7.033586 3.729524 35 H 2.120641 4.268976 4.331012 9.784605 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120244 6.251185 9.678282 6.859644 42 H 7.645710 10.047736 9.610020 13.848984 10.578391 43 H 6.506569 8.755403 8.635980 13.553259 9.826388 44 H 3.375475 5.095161 4.964203 9.808013 6.071042 45 H 2.547184 3.860300 3.476803 8.050778 4.410017 46 H 2.756530 4.804552 4.176141 8.526386 5.058103 47 H 2.705172 4.535833 4.423701 9.433447 5.598734 48 H 3.435112 5.728533 5.400641 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963623 7.864567 6.662473 27 C 8.640954 9.537853 9.292107 8.082241 7.010787 28 C 10.027331 10.922810 10.652763 9.422821 8.377760 29 C 10.787119 11.783690 11.641018 10.465431 9.337206 30 C 10.268329 11.367645 11.388503 10.305490 9.085032 31 C 8.911247 10.036674 10.119137 9.086591 7.831763 32 H 7.742232 8.164421 7.888657 7.145732 6.668354 33 H 8.991497 9.939584 9.986749 9.087197 8.046016 34 H 5.048919 5.935821 5.782125 4.674042 3.489222 35 H 6.796924 8.063653 8.385671 7.525536 6.151839 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973122 8.595521 7.334655 6.366736 42 H 11.866055 12.850362 12.678666 11.483591 10.378624 43 H 10.999373 12.151551 12.255777 11.218360 9.964478 44 H 7.016472 8.170919 8.492087 7.731304 6.503104 45 H 5.328555 6.429553 6.742475 6.043597 4.859886 46 H 6.422609 7.400992 7.263591 6.095648 4.868614 47 H 6.813664 7.961516 8.092941 7.108714 5.797763 48 H 7.822461 8.914998 8.895400 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547450 5.460631 6.260294 7.057591 7.125579 33 H 3.000159 3.427922 3.797836 3.820743 3.430391 34 H 3.193588 3.610132 4.997300 5.877601 5.633293 35 H 2.758778 4.045719 5.007423 5.058566 4.098274 36 H 7.272191 8.295809 9.591885 10.016894 9.192563 37 H 8.274269 9.082181 10.454847 11.099902 10.456305 38 H 9.984007 10.556230 11.941828 12.773668 12.313378 39 H 8.093595 8.125626 9.411444 10.547155 10.529591 40 H 5.852823 6.089150 7.434667 8.441322 8.278019 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956232 4.883202 4.933518 4.008657 45 H 3.452445 4.467318 5.684740 6.103757 5.406180 46 H 3.330104 3.688415 4.793543 5.499662 5.265412 47 H 4.012440 4.753057 5.687578 6.012120 5.443939 48 H 2.666547 3.209196 3.973678 4.293688 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421695 0.000000 33 H 2.990290 4.159762 0.000000 34 H 4.430393 4.888533 4.860061 0.000000 35 H 2.817953 7.099215 4.752647 3.499157 0.000000 36 H 7.822150 8.645566 8.506118 5.201008 5.216193 37 H 9.076263 8.204521 9.175993 5.577205 6.812327 38 H 10.968141 8.909823 10.780425 6.957715 8.937255 39 H 9.388492 7.201460 9.357852 4.970930 8.063243 40 H 7.082235 6.331588 7.461505 2.719879 5.603258 41 H 3.370755 5.081265 3.987893 3.169897 4.529553 42 H 3.392128 7.823599 4.583117 6.932387 6.068619 43 H 2.137027 7.935703 3.984625 6.554315 4.568288 44 H 2.780791 5.160712 2.713976 3.632721 2.584770 45 H 4.089254 4.593531 3.805505 2.543559 3.046171 46 H 4.263641 7.273945 6.122471 2.643128 3.063190 47 H 4.440391 8.506652 6.753643 3.897127 2.522329 48 H 3.087820 7.768079 5.614735 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195429 8.745235 10.012471 7.276033 5.403236 42 H 11.085205 12.184465 13.844618 11.523558 9.463378 43 H 9.702899 11.103598 13.066255 11.494726 9.198115 44 H 5.982657 7.017744 8.972886 8.257052 6.076007 45 H 4.760349 5.417568 7.242157 6.630648 4.570562 46 H 5.820730 6.868743 8.433159 6.315194 3.972621 47 H 5.435590 7.015759 8.903296 7.514016 5.114671 48 H 6.733538 8.114915 9.912832 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929196 4.489101 0.000000 45 H 4.542299 7.158945 6.056914 1.774706 0.000000 46 H 3.526567 6.465201 6.100835 4.761352 4.391127 47 H 4.920724 6.937285 6.025596 4.930398 4.837828 48 H 3.563344 5.200209 4.599523 4.427166 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922955670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379215702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000011 -0.000010 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3567 1024. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000337 -0.000003288 -0.000002199 2 9 -0.000000475 -0.000001332 -0.000001050 3 9 0.000002362 0.000002912 0.000001509 4 8 0.000000609 0.000000894 0.000000260 5 7 -0.000001650 0.000000557 0.000000793 6 7 -0.000002352 0.000001479 0.000001895 7 7 -0.000002781 0.000002172 0.000002021 8 7 0.000000378 -0.000000906 -0.000000787 9 7 -0.000000294 0.000001509 0.000001245 10 6 -0.000002774 0.000002091 0.000002205 11 6 -0.000002257 0.000001657 0.000001580 12 6 -0.000001375 -0.000000432 0.000000133 13 6 0.000000235 -0.000000079 -0.000000038 14 6 0.000000773 -0.000001299 -0.000001045 15 6 0.000002419 -0.000001068 -0.000001318 16 6 0.000000438 -0.000001401 -0.000001218 17 6 -0.000000415 -0.000002363 -0.000001664 18 6 -0.000000250 -0.000001760 -0.000001120 19 6 -0.000000372 0.000001166 0.000000770 20 6 -0.000000199 -0.000000846 -0.000000603 21 6 -0.000001015 -0.000001303 -0.000000653 22 6 -0.000001035 -0.000000670 -0.000000190 23 6 -0.000000257 0.000000378 0.000000374 24 6 0.000000542 0.000000869 0.000000462 25 6 0.000000641 0.000000259 0.000000044 26 6 0.000000820 0.000000219 0.000000095 27 6 0.000001311 0.000001443 0.000000711 28 6 0.000001793 0.000001806 0.000000816 29 6 0.000001412 0.000001119 0.000000515 30 6 0.000000743 0.000000047 -0.000000233 31 6 0.000000491 -0.000000413 -0.000000459 32 1 -0.000002993 0.000002943 0.000002863 33 1 -0.000002037 0.000000862 0.000001213 34 1 0.000000418 0.000000545 0.000000188 35 1 0.000000492 -0.000001971 -0.000001397 36 1 -0.000000901 -0.000003256 -0.000002130 37 1 -0.000001620 -0.000002145 -0.000001129 38 1 -0.000001675 -0.000001037 -0.000000342 39 1 0.000001121 0.000001722 0.000000955 40 1 0.000001185 0.000000575 0.000000177 41 1 0.000001633 0.000001977 0.000001049 42 1 0.000001738 0.000001457 0.000000633 43 1 0.000000478 -0.000000552 -0.000000522 44 1 -0.000001664 -0.000001005 -0.000000181 45 1 -0.000001711 -0.000000660 -0.000000086 46 1 0.000002791 -0.000000315 -0.000000925 47 1 0.000002842 -0.000001787 -0.000001993 48 1 0.000002772 -0.000000771 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000081 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 31 DE= -2.41D-11 DEPred=-1.54D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00260 0.00321 0.00443 0.00857 Eigenvalues --- 0.01001 0.01155 0.01346 0.01509 0.01629 Eigenvalues --- 0.01818 0.01895 0.02053 0.02068 0.02083 Eigenvalues --- 0.02126 0.02136 0.02168 0.02171 0.02178 Eigenvalues --- 0.02196 0.02199 0.02205 0.02208 0.02217 Eigenvalues --- 0.02228 0.02237 0.02243 0.02257 0.02399 Eigenvalues --- 0.02432 0.02487 0.02871 0.03232 0.04274 Eigenvalues --- 0.04506 0.04776 0.05226 0.05488 0.05551 Eigenvalues --- 0.05660 0.05908 0.06082 0.06590 0.06964 Eigenvalues --- 0.07274 0.08234 0.08965 0.09332 0.12568 Eigenvalues --- 0.14769 0.15503 0.15826 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16010 Eigenvalues --- 0.16016 0.16035 0.16113 0.16662 0.18259 Eigenvalues --- 0.19379 0.20783 0.21043 0.22030 0.22180 Eigenvalues --- 0.22679 0.22928 0.23269 0.23489 0.23804 Eigenvalues --- 0.24071 0.24229 0.24731 0.24875 0.24974 Eigenvalues --- 0.25011 0.25047 0.25257 0.25884 0.26692 Eigenvalues --- 0.28162 0.28385 0.29004 0.30377 0.31226 Eigenvalues --- 0.31967 0.32678 0.33442 0.34414 0.34490 Eigenvalues --- 0.34582 0.34688 0.34881 0.35196 0.35288 Eigenvalues --- 0.35360 0.35378 0.35403 0.35430 0.35441 Eigenvalues --- 0.35666 0.35899 0.35930 0.35988 0.36368 Eigenvalues --- 0.39209 0.41015 0.41257 0.41735 0.42312 Eigenvalues --- 0.42905 0.43905 0.45376 0.46192 0.46312 Eigenvalues --- 0.46617 0.46840 0.46903 0.47232 0.47675 Eigenvalues --- 0.47830 0.47965 0.49014 0.50966 0.51648 Eigenvalues --- 0.52638 0.53161 0.54212 0.55519 0.58979 Eigenvalues --- 0.63935 0.64732 1.26028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.52413552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28060312D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00001 -0.00001 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01276 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99112 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00001 0.00001 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 -0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.291295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972911 6.691893 2 9 0 -2.042504 10.785547 2.824360 3 9 0 2.437565 9.519137 0.032426 4 8 0 1.047523 8.397428 4.476819 5 7 0 1.088603 11.135385 5.110543 6 7 0 2.078628 10.843463 5.978903 7 7 0 2.756046 12.416628 4.498238 8 7 0 -0.525810 7.362370 6.471545 9 7 0 3.815699 4.289738 11.927142 10 6 0 3.051711 11.639111 5.571741 11 6 0 1.512226 12.064744 4.232926 12 6 0 -0.149033 10.399700 5.133794 13 6 0 -0.089736 9.166107 4.189698 14 6 0 -1.387738 8.311798 4.361173 15 6 0 -1.367143 7.088603 3.437486 16 6 0 -1.515316 7.866027 5.789414 17 6 0 -2.201011 7.294502 8.052838 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020129 4.760524 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433766 10.050954 22 6 0 0.860690 5.874090 10.893467 23 6 0 2.039615 5.337481 10.355798 24 6 0 2.257454 5.370817 8.971698 25 6 0 1.301093 5.929636 8.137428 26 6 0 0.045827 9.650211 2.755025 27 6 0 1.187293 9.343379 2.014963 28 6 0 1.327454 9.829055 0.722530 29 6 0 0.361944 10.624948 0.121473 30 6 0 -0.782143 10.938171 0.849586 31 6 0 -0.919450 10.450136 2.139852 32 1 0 4.009146 11.663301 6.073728 33 1 0 0.888001 12.447581 3.438016 34 1 0 0.883794 7.976151 5.342365 35 1 0 -2.247598 8.940678 4.114300 36 1 0 -2.738603 7.100012 8.970174 37 1 0 -0.983340 6.870303 10.480069 38 1 0 0.701980 5.856563 11.966865 39 1 0 3.172397 4.956715 8.560378 40 1 0 1.461706 5.952108 7.064897 41 1 0 1.964093 8.734177 2.460253 42 1 0 0.507706 10.988514 -0.889984 43 1 0 -1.569451 11.556184 0.430747 44 1 0 -0.968715 11.062314 4.851982 45 1 0 -0.299205 10.072558 6.164124 46 1 0 -0.480893 6.483536 3.640659 47 1 0 -2.257136 6.472960 3.592362 48 1 0 -1.339860 7.401342 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876315 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240518 4.789893 0.000000 5 N 5.402618 3.892667 5.497202 2.810640 0.000000 6 N 5.873946 5.190205 6.102726 3.050003 1.348857 7 N 7.592637 5.337450 5.332950 4.367319 2.190175 8 N 2.554329 5.226898 7.409149 2.743293 4.323690 9 N 9.347558 12.624370 13.066375 8.946689 10.038225 10 C 7.160595 5.850445 5.962841 3.965367 2.078518 11 C 6.566305 4.031936 4.998056 3.704678 1.346617 12 C 4.052636 3.011245 5.787041 2.423315 1.439971 13 C 4.016562 2.880978 4.877990 1.402378 2.472750 14 C 2.852113 2.984953 5.901581 2.439509 3.829682 15 C 3.745303 3.807812 5.654886 2.936639 5.020583 16 C 1.737580 4.194409 7.176416 2.928043 4.234378 17 C 1.716066 6.288840 9.528505 4.955536 5.850730 18 C 2.542776 6.302971 8.769446 4.044552 5.262193 19 C 8.187576 11.508578 12.173119 7.912799 9.039719 20 C 3.981365 7.578756 9.445940 4.705142 5.949936 21 C 4.703011 8.659506 10.782489 6.017748 6.920556 22 C 6.077384 9.882380 11.564390 6.897501 7.821469 23 C 6.762400 10.152225 11.145251 6.701486 7.876090 24 C 6.290489 9.251956 9.856550 5.552319 7.035977 25 C 4.973135 7.936511 8.936842 4.422031 6.025529 26 C 5.250406 2.378008 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641040 3.578218 28 C 7.600879 4.085240 1.343368 4.027730 4.584562 29 C 7.841012 3.621154 2.353497 4.939726 5.067485 30 C 6.915763 2.347666 3.612191 4.791646 4.657718 31 C 5.583099 1.357314 4.071554 3.680218 3.650596 32 H 7.942120 6.924688 6.600351 4.689056 3.120255 33 H 6.760039 3.424440 4.751312 4.184291 2.135286 34 H 4.108078 4.774544 5.743733 0.976449 3.174342 35 H 2.853261 2.260431 6.240758 3.359221 4.115759 36 H 2.453349 7.199914 10.607932 6.017332 6.769674 37 H 4.429222 8.663766 11.308057 6.518860 7.163496 38 H 6.780964 10.743020 12.603870 7.916829 8.661673 39 H 7.116277 9.699091 9.699569 5.747090 7.376958 40 H 4.908822 7.322825 7.945543 3.584590 5.552032 41 H 6.564429 4.515917 2.595127 2.240544 3.681890 42 H 8.880131 4.510113 2.595046 5.983954 6.030368 43 H 7.353752 2.558719 4.512692 5.761682 5.398409 44 H 4.128045 2.311033 6.100185 3.362675 2.074789 45 H 3.458517 3.834250 6.737500 2.732533 2.040991 46 H 4.225578 4.648900 5.545414 2.588089 5.124800 47 H 3.521831 4.385692 6.632689 3.925126 5.936080 48 H 4.644705 3.483513 4.930928 3.323390 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375363 6.341139 0.000000 9 N 9.019439 11.061547 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746183 0.000000 11 C 2.204717 1.319584 5.592614 11.178447 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944820 4.230187 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694832 6.820098 3.160428 10.332945 6.692417 16 C 4.670917 6.373353 1.303110 8.881513 5.928008 17 C 5.933940 7.965160 2.304646 7.761420 7.254141 18 C 5.140738 7.267117 1.375900 6.858050 6.437786 19 C 8.085545 10.192709 6.473621 1.162818 8.901606 20 C 5.499937 7.730936 2.454549 5.391183 6.706128 21 C 6.380865 8.643390 3.723888 4.831690 7.550381 22 C 7.094433 9.343240 4.867315 3.508666 8.145969 23 C 7.033816 9.216214 5.076317 2.592560 7.976345 24 C 6.240085 8.360854 4.238349 3.511626 7.175100 25 C 5.423052 7.579027 2.857528 4.834713 6.499656 26 C 3.993685 4.247015 4.401535 11.272726 4.574380 27 C 4.330999 4.251177 5.169163 11.432371 4.625702 28 C 5.405807 4.795037 6.524592 12.744361 5.455659 29 C 6.107720 5.300747 7.194160 13.836081 6.161883 30 C 5.873915 5.293135 6.667720 13.713281 6.122786 31 C 4.886869 4.789399 5.334118 12.496527 5.381603 32 H 2.099530 2.149402 6.262754 9.416439 1.081321 33 H 3.232166 2.148167 6.087736 12.132068 3.144527 34 H 3.170850 4.892414 1.907553 8.095987 4.262600 35 H 5.080705 6.104596 3.318466 10.928647 6.122774 36 H 6.794619 8.857527 3.347899 7.720115 8.104351 37 H 6.739595 8.973685 4.064447 5.637740 7.944485 38 H 7.913281 10.150568 5.828676 3.485939 8.936258 39 H 6.520287 8.504388 4.881304 3.491962 7.321266 40 H 5.048300 7.074820 2.508212 5.652096 6.090947 41 H 4.104035 4.282641 4.916496 10.620898 4.393508 42 H 7.047727 6.010614 8.270985 14.835604 6.974893 43 H 6.678210 5.999564 7.427550 14.627651 6.913164 44 H 3.256401 3.979088 4.063094 10.900289 4.124873 45 H 2.506530 4.195760 2.736964 9.142528 3.746151 46 H 5.570234 6.812841 2.964504 9.588496 6.541279 47 H 6.602706 7.828141 3.475376 10.541079 7.667524 48 H 6.034203 6.809737 4.161722 11.278799 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744559 2.547679 1.563348 0.000000 15 C 5.803919 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952298 2.506307 1.501619 2.481513 17 C 7.150879 4.730083 4.783748 3.914677 4.694593 18 C 6.590862 4.327563 4.230882 3.663404 4.349266 19 C 10.221013 8.882969 8.861728 8.894290 9.233792 20 C 7.277391 5.294030 5.231030 4.918119 5.468132 21 C 8.253106 6.317515 6.466840 6.131350 6.768046 22 C 9.116552 7.394222 7.528692 7.325894 7.875908 23 C 9.111738 7.595101 7.563947 7.518566 7.907936 24 C 8.235289 6.768334 6.540722 6.572194 6.834910 25 C 7.275251 5.577289 5.290909 5.211968 5.527399 26 C 3.188179 2.501649 1.520204 2.534990 3.004010 27 C 3.525730 3.553687 2.528181 3.633132 3.692253 28 C 4.165973 4.686673 3.803838 4.786864 4.705521 29 C 4.505575 5.043332 4.345421 5.136838 5.146982 30 C 4.240316 4.364083 3.843955 4.426717 4.675322 31 C 3.591791 3.091889 2.557152 3.118661 3.631004 32 H 3.127989 4.446416 5.156198 6.579648 7.535391 33 H 1.080788 2.853931 3.505576 4.809980 5.814149 34 H 4.282801 2.642693 1.921561 2.497049 3.079451 35 H 4.889799 2.751742 2.170915 1.093524 2.159505 36 H 8.072152 5.684331 5.842790 4.953398 5.700146 37 H 8.499227 6.460291 6.755591 6.299392 7.056411 38 H 9.950469 8.249556 8.489065 8.260850 8.862815 39 H 8.485699 7.238747 6.889363 7.048740 7.169127 40 H 6.736983 5.109277 4.582961 4.582313 4.738367 41 H 3.799899 3.793032 2.719513 3.876425 3.841879 42 H 5.330248 6.088014 5.429666 6.191298 6.119753 43 H 4.920562 5.047147 4.693798 5.099736 5.388941 44 H 2.746482 1.091034 2.192448 2.825210 4.236736 45 H 3.313550 1.091400 2.182634 2.745143 4.180794 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773955 4.715866 3.508201 2.174453 1.093202 48 H 5.768588 4.234905 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219638 6.713637 27 C 4.871667 7.220418 6.527385 10.446379 7.324443 28 C 6.132547 8.521001 7.886758 11.780868 8.709598 29 C 6.577332 8.975921 8.529581 12.832522 9.505160 30 C 5.863234 8.196118 7.934670 12.657110 9.049312 31 C 4.511316 6.823769 6.573835 11.418095 7.715335 32 H 6.709679 7.846613 6.941168 8.667678 6.993572 33 H 5.682925 7.575804 7.146215 11.145554 7.982345 34 H 2.442889 4.162611 3.138757 7.033590 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678822 4.596521 2.151273 41 H 4.893187 7.120236 6.251178 9.678275 6.859636 42 H 7.645711 10.047733 9.610019 13.848982 10.578389 43 H 6.506573 8.755402 8.635983 13.553267 9.826392 44 H 3.375471 5.095139 4.964198 9.808029 6.071045 45 H 2.547177 3.860272 3.476797 8.050794 4.410020 46 H 2.756531 4.804560 4.176136 8.526366 5.058092 47 H 2.705174 4.535849 4.423700 9.433429 5.598726 48 H 3.435112 5.728541 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963625 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082243 7.010790 28 C 10.027322 10.922801 10.652758 9.422821 8.377761 29 C 10.787114 11.783686 11.641017 10.465435 9.337209 30 C 10.268328 11.367646 11.388507 10.305498 9.085039 31 C 8.911248 10.036676 10.119143 9.086601 7.831771 32 H 7.742214 8.164412 7.888674 7.145769 6.668383 33 H 8.991489 9.939582 9.986763 9.087223 8.046038 34 H 5.048913 5.935817 5.782128 4.674052 3.489232 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973109 8.595514 7.334655 6.366736 42 H 11.866049 12.850356 12.678664 11.483593 10.378626 43 H 10.999376 12.151555 12.255784 11.218369 9.964486 44 H 7.016468 8.170920 8.492099 7.731324 6.503120 45 H 5.328549 6.429555 6.742489 6.043620 4.859906 46 H 6.422600 7.400979 7.263573 6.095626 4.868594 47 H 6.813661 7.961509 8.092925 7.108692 5.797742 48 H 7.822456 8.914990 8.895387 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547451 5.460628 6.260291 7.057591 7.125582 33 H 3.000168 3.427933 3.797849 3.820757 3.430403 34 H 3.193587 3.610129 4.997296 5.877598 5.633291 35 H 2.758780 4.045722 5.007427 5.058571 4.098280 36 H 7.272184 8.295801 9.591879 10.016890 9.192560 37 H 8.274260 9.082168 10.454834 11.099894 10.456301 38 H 9.984002 10.556219 11.941817 12.773661 12.313377 39 H 8.093607 8.125633 9.411449 10.547161 10.529602 40 H 5.852835 6.089159 7.434674 8.441329 8.278030 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956234 4.883206 4.933524 4.008665 45 H 3.452446 4.467317 5.684740 6.103760 5.406185 46 H 3.330108 3.688419 4.793548 5.499667 5.265417 47 H 4.012443 4.753061 5.687583 6.012126 5.443945 48 H 2.666551 3.209200 3.973683 4.293694 3.897990 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990300 4.159761 0.000000 34 H 4.430393 4.888537 4.860067 0.000000 35 H 2.817958 7.099217 4.752653 3.499153 0.000000 36 H 7.822145 8.645526 8.506088 5.200998 5.216191 37 H 9.076261 8.204486 9.175972 5.577194 6.812328 38 H 10.968141 8.909805 10.780417 6.957709 8.937256 39 H 9.388505 7.201519 9.357891 4.970946 8.063244 40 H 7.082247 6.331634 7.461539 2.719899 5.603259 41 H 3.370755 5.081260 3.987901 3.169892 4.529553 42 H 3.392128 7.823599 4.583130 6.932384 6.068624 43 H 2.137027 7.935707 3.984636 6.554314 4.568295 44 H 2.780798 5.160712 2.713975 3.632722 2.584774 45 H 4.089259 4.593530 3.805504 2.543560 3.046172 46 H 4.263645 7.273942 6.122481 2.643118 3.063190 47 H 4.440396 8.506650 6.753651 3.897118 2.522328 48 H 3.087825 7.768079 5.614747 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195420 8.745218 10.012455 7.276039 5.403244 42 H 11.085202 12.184457 13.844610 11.523564 9.463384 43 H 9.702896 11.103597 13.066258 11.494738 9.198126 44 H 5.982629 7.017730 8.972883 8.257079 6.076031 45 H 4.760316 5.417551 7.242153 6.630678 4.570591 46 H 5.820741 6.868739 8.433148 6.315167 3.972595 47 H 5.435611 7.015764 8.903292 7.513988 5.114643 48 H 6.733549 8.114914 9.912825 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929202 4.489110 0.000000 45 H 4.542294 7.158947 6.056920 1.774705 0.000000 46 H 3.526571 6.465206 6.100840 4.761354 4.391124 47 H 4.920726 6.937291 6.025602 4.930400 4.837826 48 H 3.563346 5.200215 4.599529 4.427171 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921149341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377409671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000007 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000225 -0.000002836 -0.000002015 2 9 -0.000000225 -0.000001544 -0.000000825 3 9 0.000002432 0.000002872 0.000001458 4 8 0.000000791 0.000000740 0.000000444 5 7 -0.000002149 0.000000827 0.000001238 6 7 -0.000002203 0.000001064 0.000001139 7 7 -0.000002689 0.000002356 0.000002406 8 7 0.000000434 -0.000000954 -0.000000681 9 7 -0.000000299 0.000001583 0.000001250 10 6 -0.000002705 0.000002434 0.000002377 11 6 -0.000002106 0.000000901 0.000001215 12 6 -0.000001422 -0.000000149 0.000000156 13 6 0.000000312 -0.000000118 -0.000000179 14 6 0.000000836 -0.000001129 -0.000001179 15 6 0.000002432 -0.000001005 -0.000001345 16 6 0.000000214 -0.000001781 -0.000001255 17 6 -0.000000583 -0.000002970 -0.000001890 18 6 -0.000000117 -0.000001242 -0.000000944 19 6 -0.000000521 0.000001146 0.000000614 20 6 -0.000000193 -0.000000844 -0.000000543 21 6 -0.000000975 -0.000001313 -0.000000621 22 6 -0.000000928 -0.000000759 -0.000000287 23 6 -0.000000186 0.000000393 0.000000434 24 6 0.000000548 0.000000872 0.000000678 25 6 0.000000552 0.000000223 0.000000041 26 6 0.000000520 0.000000454 0.000000083 27 6 0.000001417 0.000001432 0.000000660 28 6 0.000001791 0.000001812 0.000000822 29 6 0.000001414 0.000001135 0.000000446 30 6 0.000000736 0.000000015 -0.000000152 31 6 0.000000382 -0.000000345 -0.000000308 32 1 -0.000003007 0.000002949 0.000002851 33 1 -0.000002099 0.000000857 0.000001105 34 1 0.000000627 0.000000403 0.000000334 35 1 0.000000416 -0.000001817 -0.000001502 36 1 -0.000000920 -0.000003344 -0.000002171 37 1 -0.000001631 -0.000002151 -0.000001151 38 1 -0.000001680 -0.000001039 -0.000000379 39 1 0.000001100 0.000001778 0.000000959 40 1 0.000001201 0.000000648 0.000000112 41 1 0.000001621 0.000001979 0.000000999 42 1 0.000001752 0.000001462 0.000000598 43 1 0.000000484 -0.000000555 -0.000000501 44 1 -0.000001819 -0.000000959 -0.000000315 45 1 -0.000001744 -0.000000681 -0.000000065 46 1 0.000002803 -0.000000290 -0.000000900 47 1 0.000002827 -0.000001768 -0.000001964 48 1 0.000002781 -0.000000741 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000088 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 32 DE= 5.00D-11 DEPred=-1.29D-11 R=-3.87D+00 Trust test=-3.87D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00282 0.00326 0.00416 0.00856 Eigenvalues --- 0.01000 0.01167 0.01343 0.01483 0.01629 Eigenvalues --- 0.01818 0.01896 0.02053 0.02068 0.02084 Eigenvalues --- 0.02126 0.02137 0.02167 0.02171 0.02178 Eigenvalues --- 0.02196 0.02199 0.02205 0.02209 0.02217 Eigenvalues --- 0.02228 0.02237 0.02243 0.02257 0.02400 Eigenvalues --- 0.02451 0.02487 0.02919 0.03219 0.04189 Eigenvalues --- 0.04517 0.04774 0.05232 0.05485 0.05548 Eigenvalues --- 0.05660 0.05914 0.06130 0.06575 0.06964 Eigenvalues --- 0.07265 0.08233 0.08973 0.09341 0.12565 Eigenvalues --- 0.14743 0.15497 0.15820 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16018 0.16035 0.16111 0.16691 0.18256 Eigenvalues --- 0.19318 0.20813 0.21024 0.22028 0.22182 Eigenvalues --- 0.22702 0.22925 0.23247 0.23495 0.23804 Eigenvalues --- 0.24055 0.24223 0.24727 0.24865 0.24973 Eigenvalues --- 0.25011 0.25049 0.25254 0.25883 0.26834 Eigenvalues --- 0.28235 0.28468 0.28989 0.30372 0.31102 Eigenvalues --- 0.31997 0.32650 0.33436 0.34412 0.34490 Eigenvalues --- 0.34567 0.34687 0.34872 0.35188 0.35288 Eigenvalues --- 0.35360 0.35377 0.35402 0.35429 0.35443 Eigenvalues --- 0.35665 0.35899 0.35922 0.35986 0.36364 Eigenvalues --- 0.39286 0.41049 0.41270 0.41748 0.42312 Eigenvalues --- 0.42916 0.43971 0.45374 0.46091 0.46339 Eigenvalues --- 0.46615 0.46828 0.46903 0.47223 0.47676 Eigenvalues --- 0.47839 0.47960 0.48929 0.51016 0.51713 Eigenvalues --- 0.52605 0.53129 0.54195 0.55515 0.58959 Eigenvalues --- 0.63936 0.64626 1.26023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.19503410D-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= 2.40320556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00800 0.00000 0.00000 0.00001 0.00001 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00001 0.00001 0.01044 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01276 -0.00000 0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 -0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00001 -0.00001 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.850668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972877 6.691882 2 9 0 -2.042495 10.785561 2.824379 3 9 0 2.437548 9.519129 0.032414 4 8 0 1.047523 8.397420 4.476816 5 7 0 1.088619 11.135376 5.110539 6 7 0 2.078648 10.843450 5.978892 7 7 0 2.756064 12.416611 4.498223 8 7 0 -0.525810 7.362379 6.471550 9 7 0 3.815705 4.289777 11.927159 10 6 0 3.051732 11.639096 5.571726 11 6 0 1.512242 12.064730 4.232915 12 6 0 -0.149020 10.399697 5.133798 13 6 0 -0.089732 9.166105 4.189700 14 6 0 -1.387740 8.311805 4.361176 15 6 0 -1.367156 7.088614 3.437482 16 6 0 -1.515318 7.866025 5.789414 17 6 0 -2.201026 7.294460 8.052825 18 6 0 -0.885719 7.039708 7.759746 19 6 0 3.020132 4.760553 11.221766 20 6 0 0.115650 6.462881 8.663408 21 6 0 -0.086664 6.433744 10.050954 22 6 0 0.860674 5.874077 10.893470 23 6 0 2.039615 5.337499 10.355807 24 6 0 2.257468 5.370855 8.971709 25 6 0 1.301105 5.929663 8.137436 26 6 0 0.045828 9.650213 2.755028 27 6 0 1.187287 9.343374 2.014958 28 6 0 1.327444 9.829053 0.722525 29 6 0 0.361936 10.624954 0.121477 30 6 0 -0.782144 10.938184 0.849598 31 6 0 -0.919447 10.450146 2.139863 32 1 0 4.009169 11.663283 6.073708 33 1 0 0.888016 12.447567 3.438007 34 1 0 0.883798 7.976147 5.342365 35 1 0 -2.247596 8.940692 4.114309 36 1 0 -2.738624 7.099948 8.970153 37 1 0 -0.983371 6.870259 10.480064 38 1 0 0.701953 5.856535 11.966865 39 1 0 3.172424 4.956778 8.560395 40 1 0 1.461729 5.952152 7.064907 41 1 0 1.964085 8.734165 2.460242 42 1 0 0.507694 10.988523 -0.889980 43 1 0 -1.569451 11.556203 0.430765 44 1 0 -0.968701 11.062316 4.851990 45 1 0 -0.299187 10.072556 6.164129 46 1 0 -0.480908 6.483541 3.640648 47 1 0 -2.257152 6.472976 3.592360 48 1 0 -1.339877 7.401359 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630260 4.240517 4.789896 0.000000 5 N 5.402652 3.892657 5.497201 2.810641 0.000000 6 N 5.873984 5.190196 6.102724 3.050003 1.348857 7 N 7.592672 5.337439 5.332946 4.367319 2.190175 8 N 2.554329 5.226889 7.409152 2.743293 4.323684 9 N 9.347557 12.624355 13.066384 8.946685 10.038204 10 C 7.160632 5.850435 5.962840 3.965368 2.078518 11 C 6.566336 4.031923 4.998048 3.704675 1.346617 12 C 4.052667 3.011238 5.787042 2.423316 1.439971 13 C 4.016575 2.880976 4.877991 1.402378 2.472748 14 C 2.852112 2.984949 5.901579 2.439510 3.829680 15 C 3.745285 3.807807 5.654880 2.936642 5.020581 16 C 1.737581 4.194406 7.176416 2.928046 4.234385 17 C 1.716066 6.288845 9.528510 4.955546 5.850765 18 C 2.542776 6.302967 8.769452 4.044557 5.262206 19 C 8.187575 11.508563 12.173128 7.912796 9.039702 20 C 3.981365 7.578748 9.445947 4.705145 5.949938 21 C 4.703010 8.659502 10.782503 6.017759 6.920573 22 C 6.077383 9.882373 11.564405 6.897508 7.821478 23 C 6.762400 10.152212 11.145259 6.701485 7.876078 24 C 6.290490 9.251941 9.856551 5.552309 7.035947 25 C 4.973135 7.936496 8.936842 4.422020 6.025504 26 C 5.250414 2.378007 3.626311 2.353176 2.973476 27 C 6.422953 3.628575 2.350430 2.641043 3.578216 28 C 7.600882 4.085240 1.343368 4.027732 4.584559 29 C 7.841015 3.621155 2.353497 4.939728 5.067479 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583106 1.357314 4.071554 3.680218 3.650587 32 H 7.942159 6.924678 6.600350 4.689058 3.120255 33 H 6.760066 3.424426 4.751301 4.184287 2.135287 34 H 4.108090 4.774542 5.743736 0.976449 3.174338 35 H 2.853264 2.260426 6.240755 3.359221 4.115756 36 H 2.453349 7.199922 10.607939 6.017344 6.769718 37 H 4.429220 8.663767 11.308076 6.518876 7.163531 38 H 6.780963 10.743015 12.603889 7.916840 8.661691 39 H 7.116278 9.699071 9.699564 5.747072 7.376912 40 H 4.908823 7.322808 7.945534 3.584567 5.551989 41 H 6.564435 4.515917 2.595127 2.240547 3.681892 42 H 8.880133 4.510113 2.595046 5.983956 6.030362 43 H 7.353756 2.558719 4.512693 5.761683 5.398399 44 H 4.128076 2.311025 6.100186 3.362676 2.074789 45 H 3.458557 3.834244 6.737501 2.732533 2.040991 46 H 4.225561 4.648895 5.545406 2.588090 5.124799 47 H 3.521802 4.385688 6.632682 3.925128 5.936079 48 H 4.644689 3.483509 4.930921 3.323394 5.219160 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341135 0.000000 9 N 9.019416 11.061526 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746162 0.000000 11 C 2.204717 1.319584 5.592607 11.178426 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273617 4.331228 2.941162 9.944812 4.230186 14 C 4.587164 5.834323 2.469415 10.024801 5.678486 15 C 5.694833 6.820093 3.160439 10.332964 6.692417 16 C 4.670927 6.373360 1.303110 8.881513 5.928018 17 C 5.933982 7.965198 2.304645 7.761420 7.254184 18 C 5.140756 7.267132 1.375900 6.858049 6.437804 19 C 8.085527 10.192693 6.473620 1.162818 8.901590 20 C 5.499943 7.730942 2.454549 5.391183 6.706137 21 C 6.380891 8.643415 3.723888 4.831690 7.550411 22 C 7.094448 9.343256 4.867315 3.508665 8.145989 23 C 7.033804 9.216204 5.076317 2.592560 7.976335 24 C 6.240050 8.360823 4.238349 3.511625 7.175067 25 C 5.423023 7.579002 2.857528 4.834713 6.499629 26 C 3.993680 4.247008 4.401533 11.272721 4.574375 27 C 4.330996 4.251171 5.169164 11.432373 4.625699 28 C 5.405803 4.795029 6.524593 12.744365 5.455655 29 C 6.107713 5.300735 7.194159 13.836080 6.161875 30 C 5.873906 5.293121 6.667716 13.713275 6.122775 31 C 4.886861 4.789388 5.334114 12.496518 5.381594 32 H 2.099530 2.149402 6.262754 9.416417 1.081321 33 H 3.232166 2.148167 6.087727 12.132048 3.144527 34 H 3.170846 4.892411 1.907555 8.095982 4.262598 35 H 5.080704 6.104590 3.318464 10.928644 6.122771 36 H 6.794671 8.857576 3.347899 7.720115 8.104405 37 H 6.739641 8.973730 4.064447 5.637740 7.944536 38 H 7.913308 10.150596 5.828676 3.485938 8.936290 39 H 6.520231 8.504335 4.881304 3.491962 7.321208 40 H 5.048249 7.074773 2.508211 5.652096 6.090897 41 H 4.104035 4.282640 4.916500 10.620904 4.393510 42 H 7.047720 6.010602 8.270984 14.835605 6.974885 43 H 6.678200 5.999550 7.427545 14.627642 6.913153 44 H 3.256401 3.979088 4.063085 10.900268 4.124873 45 H 2.506530 4.195760 2.736956 9.142505 3.746151 46 H 5.570235 6.812837 2.964519 9.588521 6.541280 47 H 6.602707 7.828137 3.475387 10.541102 7.667525 48 H 6.034201 6.809729 4.161732 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312132 1.554537 0.000000 14 C 4.744554 2.547678 1.563347 0.000000 15 C 5.803911 3.914666 2.552178 1.532916 0.000000 16 C 5.405362 2.952304 2.506310 1.501619 2.481512 17 C 7.150912 4.730111 4.783759 3.914677 4.694582 18 C 6.590872 4.327570 4.230885 3.663405 4.349268 19 C 10.220996 8.882952 8.861721 8.894291 9.233809 20 C 7.277393 5.294027 5.231030 4.918120 5.468140 21 C 8.253125 6.317523 6.466846 6.131352 6.768051 22 C 9.116562 7.394224 7.528695 7.325895 7.875917 23 C 9.111726 7.595087 7.563942 7.518567 7.907952 24 C 8.235259 6.768309 6.540710 6.572195 6.834930 25 C 7.275225 5.577267 5.290898 5.211969 5.527417 26 C 3.188168 2.501648 1.520204 2.534988 3.004007 27 C 3.525721 3.553688 2.528182 3.633130 3.692248 28 C 4.165962 4.686673 3.803839 4.786861 4.705515 29 C 4.505562 5.043330 4.345421 5.136835 5.146975 30 C 4.240301 4.364079 3.843954 4.426714 4.675316 31 C 3.591778 3.091884 2.557151 3.118658 3.630999 32 H 3.127989 4.446416 5.156197 6.579649 7.535393 33 H 1.080788 2.853931 3.505570 4.809972 5.814136 34 H 4.282795 2.642690 1.921561 2.497054 3.079462 35 H 4.889792 2.751740 2.170914 1.093524 2.159505 36 H 8.072195 5.684365 5.842804 4.953398 5.700131 37 H 8.499264 6.460313 6.755604 6.299393 7.056410 38 H 9.950489 8.249563 8.489071 8.260852 8.862822 39 H 8.485650 7.238711 6.889345 7.048740 7.169152 40 H 6.736938 5.109242 4.582941 4.582313 4.738391 41 H 3.799894 3.793034 2.719515 3.876424 3.841875 42 H 5.330235 6.088012 5.429666 6.191295 6.119746 43 H 4.920547 5.047142 4.693796 5.099732 5.388935 44 H 2.746483 1.091034 2.192448 2.825208 4.236733 45 H 3.313551 1.091400 2.182634 2.745146 4.180797 46 H 5.955930 4.204275 2.765977 2.164267 1.092166 47 H 6.773947 4.715866 3.508200 2.174454 1.093202 48 H 5.768577 4.234903 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720990 10.219634 6.713637 27 C 4.871668 7.220426 6.527390 10.446381 7.324448 28 C 6.132547 8.521007 7.886762 11.780872 8.709603 29 C 6.577331 8.975926 8.529583 12.832522 9.505162 30 C 5.863232 8.196123 7.934670 12.657105 9.049310 31 C 4.511315 6.823776 6.573835 11.418087 7.715332 32 H 6.709691 7.846658 6.941188 8.667663 6.993584 33 H 5.682927 7.575832 7.146223 11.145537 7.982345 34 H 2.442895 4.162623 3.138764 7.033586 3.729525 35 H 2.120641 4.268977 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670263 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678281 6.859644 42 H 7.645710 10.047738 9.610021 13.848983 10.578392 43 H 6.506571 8.755406 8.635982 13.553259 9.826389 44 H 3.375475 5.095165 4.964202 9.808009 6.071040 45 H 2.547187 3.860308 3.476806 8.050773 4.410016 46 H 2.756530 4.804549 4.176142 8.526389 5.058105 47 H 2.705171 4.535828 4.423700 9.433449 5.598735 48 H 3.435112 5.728531 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974570 9.008741 8.963623 7.864565 6.662471 27 C 8.640956 9.537854 9.292107 8.082239 7.010785 28 C 10.027333 10.922812 10.652763 9.422819 8.377758 29 C 10.787122 11.783692 11.641018 10.465429 9.337204 30 C 10.268331 11.367647 11.388503 10.305489 9.085031 31 C 8.911250 10.036676 10.119137 9.086590 7.831762 32 H 7.742248 8.164437 7.888666 7.145734 6.668356 33 H 8.991503 9.939589 9.986751 9.087195 8.046013 34 H 5.048922 5.935823 5.782126 4.674041 3.489221 35 H 6.796924 8.063653 8.385671 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192461 8.973123 8.595521 7.334653 6.366734 42 H 11.866057 12.850363 12.678666 11.483589 10.378622 43 H 10.999376 12.151553 12.255778 11.218359 9.964477 44 H 7.016473 8.170918 8.492084 7.731299 6.503098 45 H 5.328558 6.429554 6.742472 6.043591 4.859880 46 H 6.422610 7.400993 7.263594 6.095653 4.868618 47 H 6.813662 7.961515 8.092943 7.108718 5.797766 48 H 7.822462 8.914999 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547446 5.460626 6.260287 7.057583 7.125572 33 H 3.000155 3.427921 3.797835 3.820739 3.430384 34 H 3.193588 3.610132 4.997299 5.877601 5.633292 35 H 2.758778 4.045719 5.007423 5.058567 4.098275 36 H 7.272194 8.295810 9.591886 10.016896 9.192567 37 H 8.274272 9.082184 10.454850 11.099906 10.456309 38 H 9.984010 10.556233 11.941831 12.773671 12.313381 39 H 8.093592 8.125622 9.411441 10.547151 10.529588 40 H 5.852819 6.089145 7.434662 8.441318 8.278016 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956235 4.883205 4.933522 4.008660 45 H 3.452445 4.467318 5.684740 6.103758 5.406182 46 H 3.330103 3.688413 4.793540 5.499660 5.265411 47 H 4.012440 4.753056 5.687577 6.012119 5.443939 48 H 2.666547 3.209196 3.973676 4.293687 3.897983 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990283 4.159761 0.000000 34 H 4.430393 4.888535 4.860061 0.000000 35 H 2.817954 7.099215 4.752643 3.499156 0.000000 36 H 7.822154 8.645584 8.506126 5.201010 5.216193 37 H 9.076268 8.204542 9.176003 5.577209 6.812327 38 H 10.968144 8.909843 10.780434 6.957718 8.937254 39 H 9.388489 7.201455 9.357847 4.970927 8.063242 40 H 7.082232 6.331583 7.461499 2.719874 5.603258 41 H 3.370755 5.081262 3.987894 3.169896 4.529552 42 H 3.392128 7.823591 4.583113 6.932387 6.068619 43 H 2.137027 7.935695 3.984617 6.554315 4.568290 44 H 2.780794 5.160711 2.713976 3.632720 2.584769 45 H 4.089256 4.593530 3.805505 2.543556 3.046173 46 H 4.263640 7.273946 6.122468 2.643129 3.063190 47 H 4.440392 8.506653 6.753639 3.897128 2.522329 48 H 3.087820 7.768078 5.614731 3.740215 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745238 10.012473 7.276029 5.403231 42 H 11.085207 12.184469 13.844621 11.523555 9.463374 43 H 9.702903 11.103602 13.066258 11.494723 9.198113 44 H 5.982662 7.017747 8.972886 8.257044 6.075999 45 H 4.760359 5.417574 7.242159 6.630638 4.570553 46 H 5.820727 6.868743 8.433160 6.315200 3.972626 47 H 5.435584 7.015755 8.903294 7.514022 5.114677 48 H 6.733535 8.114914 9.912832 8.025315 5.639168 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929200 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526565 6.465198 6.100834 4.761351 4.391127 47 H 4.920723 6.937284 6.025596 4.930397 4.837829 48 H 3.563343 5.200207 4.599522 4.427167 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921834370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378094351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000007 -0.000011 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000314 -0.000003317 -0.000002267 2 9 -0.000000404 -0.000001356 -0.000001010 3 9 0.000002347 0.000002919 0.000001517 4 8 0.000000618 0.000000836 0.000000359 5 7 -0.000001772 0.000000392 0.000000821 6 7 -0.000002368 0.000001660 0.000001801 7 7 -0.000002682 0.000002098 0.000002148 8 7 0.000000312 -0.000000918 -0.000000897 9 7 -0.000000327 0.000001532 0.000001216 10 6 -0.000002606 0.000002125 0.000002181 11 6 -0.000002259 0.000001720 0.000001663 12 6 -0.000001352 -0.000000443 0.000000054 13 6 0.000000208 -0.000000078 -0.000000052 14 6 0.000000702 -0.000001297 -0.000001009 15 6 0.000002427 -0.000001062 -0.000001297 16 6 0.000000492 -0.000001364 -0.000001207 17 6 -0.000000475 -0.000002309 -0.000001647 18 6 -0.000000139 -0.000001780 -0.000001127 19 6 -0.000000230 0.000001084 0.000000896 20 6 -0.000000197 -0.000000846 -0.000000606 21 6 -0.000001041 -0.000001302 -0.000000668 22 6 -0.000001099 -0.000000639 -0.000000164 23 6 -0.000000267 0.000000379 0.000000341 24 6 0.000000548 0.000000870 0.000000391 25 6 0.000000635 0.000000275 0.000000029 26 6 0.000000752 0.000000223 0.000000038 27 6 0.000001310 0.000001460 0.000000686 28 6 0.000001845 0.000001771 0.000000846 29 6 0.000001416 0.000001129 0.000000509 30 6 0.000000730 0.000000052 -0.000000231 31 6 0.000000431 -0.000000462 -0.000000381 32 1 -0.000003014 0.000002945 0.000002850 33 1 -0.000002076 0.000000877 0.000001177 34 1 0.000000441 0.000000556 0.000000179 35 1 0.000000508 -0.000001962 -0.000001420 36 1 -0.000000928 -0.000003257 -0.000002081 37 1 -0.000001626 -0.000002140 -0.000001122 38 1 -0.000001672 -0.000001035 -0.000000311 39 1 0.000001132 0.000001714 0.000000955 40 1 0.000001179 0.000000571 0.000000178 41 1 0.000001624 0.000001992 0.000001036 42 1 0.000001744 0.000001466 0.000000613 43 1 0.000000474 -0.000000548 -0.000000524 44 1 -0.000001712 -0.000000992 -0.000000228 45 1 -0.000001723 -0.000000679 -0.000000090 46 1 0.000002781 -0.000000315 -0.000000933 47 1 0.000002853 -0.000001780 -0.000001997 48 1 0.000002774 -0.000000765 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000078 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 33 DE= -1.27D-11 DEPred=-1.85D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00256 0.00322 0.00453 0.00857 Eigenvalues --- 0.01001 0.01158 0.01346 0.01511 0.01629 Eigenvalues --- 0.01819 0.01896 0.02053 0.02068 0.02084 Eigenvalues --- 0.02126 0.02137 0.02168 0.02171 0.02179 Eigenvalues --- 0.02196 0.02199 0.02205 0.02209 0.02217 Eigenvalues --- 0.02228 0.02237 0.02243 0.02257 0.02403 Eigenvalues --- 0.02442 0.02487 0.02940 0.03240 0.04278 Eigenvalues --- 0.04510 0.04774 0.05231 0.05491 0.05546 Eigenvalues --- 0.05660 0.05912 0.06089 0.06585 0.06951 Eigenvalues --- 0.07276 0.08233 0.08980 0.09339 0.12576 Eigenvalues --- 0.14755 0.15504 0.15826 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16010 Eigenvalues --- 0.16015 0.16035 0.16110 0.16667 0.18267 Eigenvalues --- 0.19364 0.20820 0.21033 0.22030 0.22188 Eigenvalues --- 0.22668 0.22929 0.23268 0.23494 0.23802 Eigenvalues --- 0.24037 0.24216 0.24723 0.24882 0.24974 Eigenvalues --- 0.25011 0.25054 0.25263 0.25883 0.26762 Eigenvalues --- 0.28199 0.28434 0.29018 0.30378 0.31124 Eigenvalues --- 0.32022 0.32669 0.33446 0.34414 0.34490 Eigenvalues --- 0.34584 0.34693 0.34877 0.35206 0.35288 Eigenvalues --- 0.35359 0.35379 0.35402 0.35430 0.35441 Eigenvalues --- 0.35664 0.35899 0.35930 0.35983 0.36380 Eigenvalues --- 0.39202 0.41036 0.41252 0.41731 0.42313 Eigenvalues --- 0.42904 0.43942 0.45375 0.46201 0.46325 Eigenvalues --- 0.46629 0.46836 0.46904 0.47232 0.47680 Eigenvalues --- 0.47836 0.47968 0.48902 0.50963 0.51658 Eigenvalues --- 0.52630 0.53131 0.54194 0.55533 0.58970 Eigenvalues --- 0.63905 0.64661 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.05983724D-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= 2.30145382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01044 -0.00000 0.00000 -0.00001 -0.00001 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01276 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44565 D18 -0.69442 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03615 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08992 0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00001 0.00001 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 -0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.712791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972909 6.691891 2 9 0 -2.042504 10.785547 2.824361 3 9 0 2.437561 9.519137 0.032422 4 8 0 1.047523 8.397428 4.476818 5 7 0 1.088604 11.135382 5.110546 6 7 0 2.078625 10.843458 5.978910 7 7 0 2.756053 12.416621 4.498248 8 7 0 -0.525811 7.362371 6.471544 9 7 0 3.815702 4.289746 11.927142 10 6 0 3.051713 11.639103 5.571752 11 6 0 1.512232 12.064741 4.232931 12 6 0 -0.149034 10.399700 5.133793 13 6 0 -0.089736 9.166107 4.189697 14 6 0 -1.387739 8.311798 4.361172 15 6 0 -1.367144 7.088603 3.437485 16 6 0 -1.515316 7.866027 5.789412 17 6 0 -2.201012 7.294501 8.052836 18 6 0 -0.885713 7.039720 7.759747 19 6 0 3.020131 4.760530 11.221753 20 6 0 0.115656 6.462885 8.663406 21 6 0 -0.086646 6.433766 10.050953 22 6 0 0.860690 5.874091 10.893466 23 6 0 2.039616 5.337486 10.355797 24 6 0 2.257456 5.370822 8.971697 25 6 0 1.301095 5.929640 8.137427 26 6 0 0.045826 9.650211 2.755023 27 6 0 1.187291 9.343378 2.014960 28 6 0 1.327451 9.829055 0.722527 29 6 0 0.361941 10.624948 0.121472 30 6 0 -0.782145 10.938172 0.849586 31 6 0 -0.919451 10.450136 2.139852 32 1 0 4.009145 11.663290 6.073741 33 1 0 0.888012 12.447579 3.438019 34 1 0 0.883793 7.976151 5.342364 35 1 0 -2.247599 8.940678 4.114299 36 1 0 -2.738603 7.100010 8.970173 37 1 0 -0.983341 6.870302 10.480068 38 1 0 0.701979 5.856564 11.966864 39 1 0 3.172400 4.956723 8.560378 40 1 0 1.461708 5.952113 7.064897 41 1 0 1.964091 8.734176 2.460250 42 1 0 0.507702 10.988515 -0.889986 43 1 0 -1.569453 11.556185 0.430748 44 1 0 -0.968713 11.062316 4.851977 45 1 0 -0.299210 10.072558 6.164122 46 1 0 -0.480894 6.483535 3.640658 47 1 0 -2.257137 6.472961 3.592361 48 1 0 -1.339861 7.401342 2.390401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240518 4.789895 0.000000 5 N 5.402617 3.892668 5.497206 2.810639 0.000000 6 N 5.873942 5.190206 6.102735 3.050002 1.348857 7 N 7.592636 5.337457 5.332959 4.367316 2.190175 8 N 2.554329 5.226895 7.409150 2.743292 4.323686 9 N 9.347558 12.624367 13.066375 8.946687 10.038216 10 C 7.160591 5.850449 5.962852 3.965364 2.078519 11 C 6.566306 4.031942 4.998060 3.704676 1.346617 12 C 4.052637 3.011242 5.787041 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984952 5.901581 2.439509 3.829681 15 C 3.745302 3.807812 5.654885 2.936640 5.020583 16 C 1.737580 4.194407 7.176416 2.928043 4.234376 17 C 1.716066 6.288838 9.528505 4.955535 5.850727 18 C 2.542776 6.302969 8.769447 4.044551 5.262189 19 C 8.187576 11.508575 12.173119 7.912797 9.039711 20 C 3.981366 7.578753 9.445941 4.705141 5.949930 21 C 4.703011 8.659504 10.782490 6.017748 6.920551 22 C 6.077384 9.882378 11.564391 6.897500 7.821463 23 C 6.762400 10.152222 11.145251 6.701484 7.876083 24 C 6.290490 9.251953 9.856550 5.552317 7.035968 25 C 4.973135 7.936508 8.936842 4.422028 6.025521 26 C 5.250406 2.378007 3.626311 2.353176 2.973484 27 C 6.422947 3.628575 2.350430 2.641042 3.578221 28 C 7.600878 4.085240 1.343368 4.027731 4.584567 29 C 7.841011 3.621154 2.353497 4.939727 5.067489 30 C 6.915762 2.347666 3.612191 4.791646 4.657722 31 C 5.583098 1.357314 4.071554 3.680218 3.650599 32 H 7.942115 6.924692 6.600364 4.689054 3.120255 33 H 6.760043 3.424449 4.751312 4.184289 2.135287 34 H 4.108078 4.774543 5.743734 0.976449 3.174339 35 H 2.853262 2.260430 6.240757 3.359221 4.115760 36 H 2.453349 7.199912 10.607932 6.017331 6.769671 37 H 4.429222 8.663765 11.308059 6.518860 7.163492 38 H 6.780964 10.743017 12.603871 7.916829 8.661667 39 H 7.116277 9.699088 9.699569 5.747088 7.376948 40 H 4.908822 7.322822 7.945542 3.584587 5.552023 41 H 6.564429 4.515917 2.595127 2.240545 3.681893 42 H 8.880130 4.510113 2.595046 5.983955 6.030373 43 H 7.353750 2.558719 4.512692 5.761683 5.398413 44 H 4.128050 2.311029 6.100182 3.362675 2.074790 45 H 3.458515 3.834244 6.737502 2.732535 2.040991 46 H 4.225577 4.648900 5.545414 2.588089 5.124800 47 H 3.521830 4.385692 6.632688 3.925126 5.936080 48 H 4.644704 3.483514 4.930926 3.323391 5.219165 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375356 6.341133 0.000000 9 N 9.019426 11.061529 7.619272 0.000000 10 C 1.321260 1.358072 5.647897 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178435 2.084132 12 C 2.423553 3.593246 3.340195 9.959934 3.460160 13 C 3.273619 4.331231 2.941165 9.944818 4.230188 14 C 4.587162 5.834327 2.469414 10.024800 5.678485 15 C 5.694831 6.820099 3.160428 10.332946 6.692417 16 C 4.670912 6.373351 1.303110 8.881513 5.928004 17 C 5.933933 7.965155 2.304646 7.761420 7.254134 18 C 5.140730 7.267110 1.375900 6.858050 6.437776 19 C 8.085533 10.192692 6.473621 1.162818 8.901588 20 C 5.499926 7.730926 2.454549 5.391183 6.706116 21 C 6.380855 8.643380 3.723888 4.831690 7.550369 22 C 7.094422 9.343228 4.867315 3.508665 8.145955 23 C 7.033803 9.216199 5.076317 2.592560 7.976328 24 C 6.240072 8.360839 4.238349 3.511625 7.175083 25 C 5.423039 7.579014 2.857528 4.834713 6.499640 26 C 3.993689 4.247021 4.401534 11.272725 4.574386 27 C 4.331006 4.251182 5.169163 11.432371 4.625709 28 C 5.405815 4.795046 6.524592 12.744361 5.455670 29 C 6.107727 5.300758 7.194159 13.836080 6.161893 30 C 5.873920 5.293146 6.667718 13.713279 6.122795 31 C 4.886873 4.789408 5.334117 12.496525 5.381610 32 H 2.099530 2.149402 6.262745 9.416416 1.081321 33 H 3.232165 2.148167 6.087735 12.132058 3.144527 34 H 3.170846 4.892409 1.907552 8.095985 4.262595 35 H 5.080704 6.104598 3.318465 10.928647 6.122774 36 H 6.794611 8.857522 3.347899 7.720115 8.104344 37 H 6.739587 8.973678 4.064447 5.637740 7.944476 38 H 7.913271 10.150556 5.828676 3.485938 8.936244 39 H 6.520273 8.504370 4.881304 3.491962 7.321247 40 H 5.048287 7.074805 2.508212 5.652096 6.090932 41 H 4.104041 4.282644 4.916497 10.620898 4.393514 42 H 7.047735 6.010626 8.270984 14.835604 6.974905 43 H 6.678215 5.999576 7.427549 14.627649 6.913174 44 H 3.256401 3.979089 4.063097 10.900289 4.124874 45 H 2.506530 4.195760 2.736964 9.142528 3.746151 46 H 5.570232 6.812840 2.964504 9.588497 6.541277 47 H 6.602704 7.828142 3.475376 10.541081 7.667523 48 H 6.034203 6.809739 4.161722 11.278799 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744561 2.547678 1.563348 0.000000 15 C 5.803921 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952298 2.506307 1.501619 2.481513 17 C 7.150877 4.730083 4.783747 3.914677 4.694593 18 C 6.590858 4.327562 4.230881 3.663403 4.349266 19 C 10.221002 8.882967 8.861726 8.894290 9.233793 20 C 7.277385 5.294029 5.231029 4.918119 5.468132 21 C 8.253101 6.317515 6.466840 6.131351 6.768046 22 C 9.116544 7.394222 7.528692 7.325894 7.875909 23 C 9.111728 7.595099 7.563946 7.518566 7.907937 24 C 8.235278 6.768332 6.540720 6.572194 6.834911 25 C 7.275241 5.577287 5.290908 5.211968 5.527400 26 C 3.188183 2.501649 1.520204 2.534989 3.004010 27 C 3.525733 3.553688 2.528182 3.633132 3.692253 28 C 4.165978 4.686673 3.803838 4.786863 4.705520 29 C 4.505582 5.043331 4.345421 5.136837 5.146981 30 C 4.240324 4.364081 3.843954 4.426716 4.675321 31 C 3.591798 3.091887 2.557151 3.118661 3.631003 32 H 3.127990 4.446417 5.156198 6.579647 7.535390 33 H 1.080788 2.853931 3.505577 4.809983 5.814152 34 H 4.282797 2.642693 1.921561 2.497049 3.079452 35 H 4.889803 2.751742 2.170915 1.093524 2.159505 36 H 8.072150 5.684332 5.842790 4.953398 5.700146 37 H 8.499224 6.460292 6.755592 6.299392 7.056411 38 H 9.950462 8.249556 8.489064 8.260850 8.862815 39 H 8.485686 7.238744 6.889361 7.048740 7.169129 40 H 6.736973 5.109274 4.582959 4.582313 4.738368 41 H 3.799900 3.793033 2.719514 3.876425 3.841878 42 H 5.330255 6.088014 5.429666 6.191297 6.119752 43 H 4.920570 5.047145 4.693797 5.099735 5.388941 44 H 2.746482 1.091034 2.192448 2.825212 4.236736 45 H 3.313550 1.091400 2.182634 2.745141 4.180792 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773956 4.715866 3.508201 2.174454 1.093202 48 H 5.768591 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219637 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324443 28 C 6.132547 8.521000 7.886758 11.780868 8.709598 29 C 6.577331 8.975920 8.529580 12.832521 9.505160 30 C 5.863233 8.196117 7.934669 12.657109 9.049310 31 C 4.511315 6.823768 6.573834 11.418093 7.715334 32 H 6.709674 7.846603 6.941156 8.667656 6.993557 33 H 5.682927 7.575805 7.146214 11.145545 7.982341 34 H 2.442889 4.162611 3.138756 7.033588 3.729521 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024121 2.678823 4.596521 2.151273 41 H 4.893187 7.120237 6.251178 9.678275 6.859637 42 H 7.645710 10.047733 9.610018 13.848982 10.578389 43 H 6.506572 8.755401 8.635982 13.553265 9.826390 44 H 3.375474 5.095144 4.964201 9.808029 6.071047 45 H 2.547175 3.860271 3.476796 8.050795 4.410020 46 H 2.756530 4.804560 4.176136 8.526367 5.058092 47 H 2.705174 4.535849 4.423701 9.433430 5.598727 48 H 3.435112 5.728540 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008736 8.963624 7.864573 6.662478 27 C 8.640946 9.537845 9.292104 8.082242 7.010789 28 C 10.027322 10.922802 10.652758 9.422821 8.377761 29 C 10.787114 11.783686 11.641016 10.465434 9.337209 30 C 10.268327 11.367645 11.388506 10.305496 9.085038 31 C 8.911247 10.036675 10.119142 9.086599 7.831770 32 H 7.742199 8.164394 7.888653 7.145748 6.668364 33 H 8.991485 9.939576 9.986755 9.087214 8.046031 34 H 5.048912 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334655 6.366736 42 H 11.866049 12.850356 12.678664 11.483592 10.378625 43 H 10.999374 12.151553 12.255782 11.218367 9.964485 44 H 7.016471 8.170923 8.492100 7.731324 6.503120 45 H 5.328550 6.429556 6.742489 6.043620 4.859905 46 H 6.422601 7.400980 7.263574 6.095628 4.868595 47 H 6.813662 7.961509 8.092927 7.108694 5.797744 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547457 5.460637 6.260303 7.057603 7.125592 33 H 3.000171 3.427933 3.797851 3.820762 3.430411 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058570 4.098278 36 H 7.272183 8.295802 9.591879 10.016889 9.192559 37 H 8.274261 9.082169 10.454835 11.099895 10.456301 38 H 9.984002 10.556220 11.941817 12.773661 12.313376 39 H 8.093604 8.125632 9.411448 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933520 4.008660 45 H 3.452446 4.467318 5.684741 6.103759 5.406182 46 H 3.330108 3.688419 4.793548 5.499667 5.265417 47 H 4.012443 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209199 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421705 0.000000 33 H 2.990308 4.159762 0.000000 34 H 4.430392 4.888531 4.860064 0.000000 35 H 2.817956 7.099216 4.752658 3.499153 0.000000 36 H 7.822144 8.645516 8.506089 5.200997 5.216192 37 H 9.076260 8.204473 9.175971 5.577194 6.812329 38 H 10.968140 8.909787 10.780412 6.957708 8.937256 39 H 9.388503 7.201496 9.357880 4.970943 8.063244 40 H 7.082245 6.331616 7.461531 2.719896 5.603259 41 H 3.370755 5.081267 3.987899 3.169894 4.529553 42 H 3.392128 7.823613 4.583135 6.932385 6.068622 43 H 2.137027 7.935717 3.984645 6.554314 4.568293 44 H 2.780794 5.160713 2.713975 3.632723 2.584775 45 H 4.089256 4.593531 3.805504 2.543562 3.046169 46 H 4.263645 7.273940 6.122482 2.643119 3.063190 47 H 4.440395 8.506649 6.753655 3.897119 2.522329 48 H 3.087824 7.768080 5.614751 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745219 10.012456 7.276038 5.403243 42 H 11.085201 12.184457 13.844610 11.523563 9.463383 43 H 9.702895 11.103596 13.066256 11.494736 9.198124 44 H 5.982634 7.017735 8.972886 8.257077 6.076030 45 H 4.760315 5.417552 7.242154 6.630678 4.570590 46 H 5.820741 6.868739 8.433148 6.315169 3.972597 47 H 5.435610 7.015764 8.903292 7.513990 5.114646 48 H 6.733549 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929198 4.489105 0.000000 45 H 4.542298 7.158947 6.056917 1.774706 0.000000 46 H 3.526570 6.465206 6.100840 4.761355 4.391124 47 H 4.920726 6.937290 6.025601 4.930401 4.837824 48 H 3.563345 5.200214 4.599529 4.427171 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922265352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378525792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000007 0.000010 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000297 -0.000002823 -0.000001919 2 9 -0.000000267 -0.000001528 -0.000000927 3 9 0.000002453 0.000002865 0.000001449 4 8 0.000000817 0.000000841 0.000000222 5 7 -0.000001951 0.000000958 0.000001282 6 7 -0.000002262 0.000000827 0.000001210 7 7 -0.000002746 0.000002458 0.000002320 8 7 0.000000570 -0.000001032 -0.000000418 9 7 -0.000000287 0.000001573 0.000001257 10 6 -0.000002941 0.000002434 0.000002329 11 6 -0.000002088 0.000000818 0.000001107 12 6 -0.000001380 -0.000000056 0.000000258 13 6 0.000000380 -0.000000133 -0.000000160 14 6 0.000000858 -0.000001152 -0.000001294 15 6 0.000002415 -0.000001010 -0.000001378 16 6 0.000000128 -0.000001793 -0.000001250 17 6 -0.000000461 -0.000003018 -0.000001912 18 6 -0.000000208 -0.000001224 -0.000000961 19 6 -0.000000263 0.000000998 0.000000845 20 6 -0.000000251 -0.000000820 -0.000000537 21 6 -0.000001008 -0.000001272 -0.000000761 22 6 -0.000001194 -0.000000636 -0.000000203 23 6 -0.000000263 0.000000434 0.000000369 24 6 0.000000594 0.000000881 0.000000408 25 6 0.000000423 0.000000290 0.000000029 26 6 0.000000600 0.000000474 0.000000133 27 6 0.000001413 0.000001411 0.000000702 28 6 0.000001782 0.000001827 0.000000795 29 6 0.000001363 0.000001138 0.000000477 30 6 0.000000734 0.000000002 -0.000000127 31 6 0.000000389 -0.000000262 -0.000000375 32 1 -0.000003008 0.000002939 0.000002861 33 1 -0.000002080 0.000000849 0.000001119 34 1 0.000000564 0.000000379 0.000000396 35 1 0.000000396 -0.000001832 -0.000001470 36 1 -0.000000889 -0.000003326 -0.000002256 37 1 -0.000001582 -0.000002183 -0.000001145 38 1 -0.000001659 -0.000001059 -0.000000317 39 1 0.000001173 0.000001740 0.000000958 40 1 0.000001228 0.000000632 0.000000131 41 1 0.000001643 0.000001951 0.000001024 42 1 0.000001753 0.000001457 0.000000601 43 1 0.000000499 -0.000000563 -0.000000502 44 1 -0.000001767 -0.000000983 -0.000000258 45 1 -0.000001749 -0.000000674 -0.000000025 46 1 0.000002833 -0.000000299 -0.000000883 47 1 0.000002816 -0.000001765 -0.000001955 48 1 0.000002777 -0.000000735 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000097 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 34 DE= 7.73D-12 DEPred=-1.71D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00290 0.00327 0.00411 0.00855 Eigenvalues --- 0.01000 0.01168 0.01343 0.01481 0.01629 Eigenvalues --- 0.01819 0.01897 0.02053 0.02068 0.02083 Eigenvalues --- 0.02126 0.02137 0.02167 0.02171 0.02178 Eigenvalues --- 0.02196 0.02199 0.02205 0.02210 0.02217 Eigenvalues --- 0.02228 0.02238 0.02243 0.02257 0.02402 Eigenvalues --- 0.02461 0.02487 0.03016 0.03227 0.04203 Eigenvalues --- 0.04514 0.04775 0.05234 0.05483 0.05545 Eigenvalues --- 0.05660 0.05911 0.06106 0.06576 0.06970 Eigenvalues --- 0.07266 0.08232 0.08986 0.09337 0.12570 Eigenvalues --- 0.14752 0.15508 0.15822 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16009 Eigenvalues --- 0.16014 0.16034 0.16110 0.16696 0.18252 Eigenvalues --- 0.19311 0.20848 0.21031 0.22027 0.22179 Eigenvalues --- 0.22765 0.22930 0.23249 0.23490 0.23802 Eigenvalues --- 0.24082 0.24240 0.24727 0.24882 0.24974 Eigenvalues --- 0.25011 0.25057 0.25258 0.25882 0.26824 Eigenvalues --- 0.28212 0.28527 0.29003 0.30367 0.31114 Eigenvalues --- 0.32025 0.32644 0.33437 0.34413 0.34489 Eigenvalues --- 0.34577 0.34690 0.34876 0.35199 0.35291 Eigenvalues --- 0.35360 0.35381 0.35401 0.35429 0.35442 Eigenvalues --- 0.35665 0.35899 0.35924 0.35994 0.36374 Eigenvalues --- 0.39323 0.40966 0.41257 0.41717 0.42311 Eigenvalues --- 0.42919 0.43977 0.45375 0.46194 0.46348 Eigenvalues --- 0.46620 0.46835 0.46907 0.47222 0.47683 Eigenvalues --- 0.47829 0.47961 0.48862 0.51036 0.51764 Eigenvalues --- 0.52602 0.53132 0.54185 0.55531 0.58971 Eigenvalues --- 0.63950 0.64719 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.44695670D-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= 2.40313247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00800 0.00000 0.00000 0.00001 0.00001 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00001 0.00001 0.01044 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01276 -0.00000 0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00001 -0.00001 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00001 0.00001 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00001 -0.00001 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.339664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972874 6.691882 2 9 0 -2.042494 10.785564 2.824378 3 9 0 2.437549 9.519127 0.032416 4 8 0 1.047523 8.397420 4.476815 5 7 0 1.088620 11.135378 5.110537 6 7 0 2.078652 10.843452 5.978887 7 7 0 2.756062 12.416613 4.498214 8 7 0 -0.525810 7.362379 6.471552 9 7 0 3.815705 4.289776 11.927160 10 6 0 3.051734 11.639098 5.571716 11 6 0 1.512239 12.064731 4.232911 12 6 0 -0.149019 10.399697 5.133800 13 6 0 -0.089732 9.166106 4.189701 14 6 0 -1.387740 8.311806 4.361178 15 6 0 -1.367157 7.088616 3.437483 16 6 0 -1.515318 7.866025 5.789415 17 6 0 -2.201027 7.294456 8.052825 18 6 0 -0.885720 7.039707 7.759747 19 6 0 3.020132 4.760552 11.221767 20 6 0 0.115650 6.462880 8.663409 21 6 0 -0.086667 6.433739 10.050954 22 6 0 0.860671 5.874073 10.893470 23 6 0 2.039615 5.337498 10.355808 24 6 0 2.257469 5.370858 8.971711 25 6 0 1.301106 5.929666 8.137437 26 6 0 0.045828 9.650214 2.755029 27 6 0 1.187287 9.343374 2.014960 28 6 0 1.327445 9.829052 0.722527 29 6 0 0.361938 10.624954 0.121478 30 6 0 -0.782142 10.938186 0.849598 31 6 0 -0.919446 10.450147 2.139863 32 1 0 4.009173 11.663286 6.073694 33 1 0 0.888010 12.447566 3.438004 34 1 0 0.883797 7.976147 5.342364 35 1 0 -2.247596 8.940694 4.114311 36 1 0 -2.738625 7.099943 8.970152 37 1 0 -0.983376 6.870251 10.480064 38 1 0 0.701948 5.856528 11.966866 39 1 0 3.172427 4.956783 8.560396 40 1 0 1.461731 5.952157 7.064909 41 1 0 1.964084 8.734165 2.460244 42 1 0 0.507697 10.988522 -0.889979 43 1 0 -1.569448 11.556205 0.430765 44 1 0 -0.968701 11.062315 4.851996 45 1 0 -0.299181 10.072555 6.164131 46 1 0 -0.480909 6.483542 3.640649 47 1 0 -2.257154 6.472978 3.592361 48 1 0 -1.339878 7.401361 2.390401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876327 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630261 4.240518 4.789894 0.000000 5 N 5.402657 3.892655 5.497198 2.810641 0.000000 6 N 5.873992 5.190195 6.102717 3.050003 1.348857 7 N 7.592676 5.337433 5.332938 4.367320 2.190175 8 N 2.554329 5.226892 7.409151 2.743294 4.323686 9 N 9.347558 12.624357 13.066383 8.946687 10.038208 10 C 7.160639 5.850431 5.962831 3.965369 2.078518 11 C 6.566339 4.031918 4.998045 3.704675 1.346617 12 C 4.052670 3.011241 5.787042 2.423316 1.439971 13 C 4.016576 2.880977 4.877991 1.402378 2.472748 14 C 2.852112 2.984951 5.901579 2.439510 3.829680 15 C 3.745284 3.807808 5.654879 2.936641 5.020581 16 C 1.737581 4.194409 7.176416 2.928047 4.234387 17 C 1.716066 6.288849 9.528510 4.955548 5.850770 18 C 2.542776 6.302970 8.769451 4.044558 5.262210 19 C 8.187576 11.508566 12.173127 7.912798 9.039706 20 C 3.981365 7.578751 9.445946 4.705146 5.949942 21 C 4.703010 8.659506 10.782504 6.017761 6.920580 22 C 6.077383 9.882376 11.564405 6.897511 7.821484 23 C 6.762400 10.152215 11.145258 6.701486 7.876082 24 C 6.290490 9.251942 9.856549 5.552309 7.035948 25 C 4.973135 7.936498 8.936839 4.422020 6.025505 26 C 5.250415 2.378007 3.626311 2.353176 2.973473 27 C 6.422953 3.628575 2.350430 2.641041 3.578213 28 C 7.600883 4.085240 1.343368 4.027730 4.584556 29 C 7.841017 3.621154 2.353497 4.939727 5.067475 30 C 6.915770 2.347666 3.612191 4.791646 4.657707 31 C 5.583109 1.357314 4.071554 3.680218 3.650585 32 H 7.942167 6.924675 6.600338 4.689059 3.120254 33 H 6.760066 3.424419 4.751301 4.184287 2.135287 34 H 4.108091 4.774543 5.743734 0.976449 3.174340 35 H 2.853264 2.260429 6.240756 3.359221 4.115755 36 H 2.453349 7.199926 10.607938 6.017345 6.769725 37 H 4.429220 8.663771 11.308077 6.518879 7.163539 38 H 6.780963 10.743019 12.603890 7.916844 8.661699 39 H 7.116278 9.699072 9.699560 5.747071 7.376911 40 H 4.908823 7.322808 7.945530 3.584565 5.551987 41 H 6.564434 4.515917 2.595127 2.240545 3.681890 42 H 8.880135 4.510113 2.595046 5.983954 6.030359 43 H 7.353759 2.558719 4.512693 5.761682 5.398396 44 H 4.128075 2.311029 6.100190 3.362676 2.074789 45 H 3.458563 3.834250 6.737500 2.732531 2.040991 46 H 4.225560 4.648896 5.545405 2.588090 5.124799 47 H 3.521799 4.385690 6.632681 3.925127 5.936079 48 H 4.644688 3.483509 4.930921 3.323394 5.219160 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019423 11.061536 7.619272 0.000000 10 C 1.321260 1.358072 5.647907 9.746172 0.000000 11 C 2.204717 1.319584 5.592608 11.178432 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460159 13 C 3.273617 4.331227 2.941162 9.944813 4.230185 14 C 4.587165 5.834322 2.469415 10.024802 5.678486 15 C 5.694834 6.820092 3.160440 10.332966 6.692417 16 C 4.670931 6.373362 1.303110 8.881513 5.928022 17 C 5.933991 7.965205 2.304645 7.761420 7.254193 18 C 5.140763 7.267138 1.375899 6.858050 6.437812 19 C 8.085534 10.192702 6.473620 1.162818 8.901600 20 C 5.499951 7.730949 2.454549 5.391183 6.706146 21 C 6.380902 8.643426 3.723888 4.831690 7.550424 22 C 7.094459 9.343268 4.867315 3.508666 8.146002 23 C 7.033811 9.216213 5.076317 2.592560 7.976345 24 C 6.240053 8.360828 4.238349 3.511626 7.175072 25 C 5.423026 7.579006 2.857528 4.834713 6.499634 26 C 3.993676 4.247002 4.401534 11.272722 4.574370 27 C 4.330991 4.251165 5.169164 11.432373 4.625692 28 C 5.405797 4.795021 6.524593 12.744365 5.455646 29 C 6.107707 5.300725 7.194159 13.836080 6.161865 30 C 5.873901 5.293112 6.667717 13.713276 6.122767 31 C 4.886858 4.789380 5.334115 12.496520 5.381588 32 H 2.099530 2.149401 6.262760 9.416430 1.081321 33 H 3.232166 2.148167 6.087727 12.132053 3.144527 34 H 3.170848 4.892413 1.907556 8.095983 4.262601 35 H 5.080704 6.104588 3.318464 10.928645 6.122770 36 H 6.794681 8.857585 3.347899 7.720115 8.104416 37 H 6.739654 8.973743 4.064447 5.637740 7.944551 38 H 7.913320 10.150609 5.828676 3.485938 8.936306 39 H 6.520231 8.504337 4.881304 3.491963 7.321210 40 H 5.048248 7.074773 2.508211 5.652096 6.090898 41 H 4.104030 4.282637 4.916498 10.620903 4.393504 42 H 7.047714 6.010592 8.270985 14.835605 6.974875 43 H 6.678196 5.999540 7.427547 14.627644 6.913145 44 H 3.256401 3.979088 4.063082 10.900265 4.124872 45 H 2.506530 4.195760 2.736954 9.142501 3.746151 46 H 5.570236 6.812836 2.964521 9.588523 6.541280 47 H 6.602709 7.828135 3.475388 10.541103 7.667525 48 H 6.034201 6.809726 4.161733 11.278820 6.882256 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312130 1.554537 0.000000 14 C 4.744552 2.547678 1.563348 0.000000 15 C 5.803908 3.914667 2.552178 1.532916 0.000000 16 C 5.405362 2.952304 2.506310 1.501619 2.481512 17 C 7.150917 4.730113 4.783760 3.914677 4.694580 18 C 6.590876 4.327570 4.230886 3.663405 4.349268 19 C 10.221002 8.882951 8.861722 8.894292 9.233811 20 C 7.277397 5.294027 5.231030 4.918120 5.468141 21 C 8.253132 6.317524 6.466848 6.131353 6.768051 22 C 9.116570 7.394224 7.528696 7.325896 7.875918 23 C 9.111731 7.595087 7.563943 7.518568 7.907953 24 C 8.235261 6.768307 6.540710 6.572195 6.834931 25 C 7.275227 5.577264 5.290897 5.211969 5.527419 26 C 3.188164 2.501648 1.520205 2.534988 3.004007 27 C 3.525717 3.553688 2.528182 3.633130 3.692248 28 C 4.165957 4.686674 3.803838 4.786861 4.705514 29 C 4.505555 5.043331 4.345421 5.136835 5.146975 30 C 4.240294 4.364081 3.843954 4.426715 4.675316 31 C 3.591771 3.091886 2.557151 3.118660 3.631000 32 H 3.127989 4.446416 5.156196 6.579650 7.535393 33 H 1.080788 2.853930 3.505568 4.809968 5.814132 34 H 4.282796 2.642689 1.921561 2.497054 3.079461 35 H 4.889789 2.751741 2.170915 1.093524 2.159505 36 H 8.072201 5.684368 5.842805 4.953398 5.700130 37 H 8.499273 6.460316 6.755606 6.299394 7.056410 38 H 9.950498 8.249565 8.489073 8.260853 8.862822 39 H 8.485651 7.238707 6.889344 7.048740 7.169154 40 H 6.736937 5.109238 4.582939 4.582313 4.738393 41 H 3.799892 3.793034 2.719514 3.876423 3.841874 42 H 5.330228 6.088014 5.429666 6.191295 6.119745 43 H 4.920539 5.047144 4.693797 5.099733 5.388936 44 H 2.746483 1.091034 2.192448 2.825207 4.236732 45 H 3.313551 1.091400 2.182634 2.745148 4.180799 46 H 5.955928 4.204275 2.765977 2.164267 1.092166 47 H 6.773945 4.715866 3.508200 2.174454 1.093202 48 H 5.768573 4.234904 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850715 6.218086 5.720990 10.219635 6.713638 27 C 4.871668 7.220426 6.527390 10.446381 7.324448 28 C 6.132547 8.521007 7.886762 11.780872 8.709603 29 C 6.577332 8.975927 8.529584 12.832522 9.505162 30 C 5.863234 8.196125 7.934672 12.657106 9.049311 31 C 4.511317 6.823778 6.573837 11.418089 7.715334 32 H 6.709695 7.846669 6.941198 8.667676 6.993595 33 H 5.682925 7.575834 7.146224 11.145542 7.982348 34 H 2.442895 4.162624 3.138765 7.033587 3.729526 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748475 2.727339 4.585742 2.161953 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672938 3.409227 40 H 3.761994 4.024121 2.678823 4.596521 2.151273 41 H 4.893188 7.120244 6.251184 9.678281 6.859643 42 H 7.645711 10.047739 9.610022 13.848984 10.578392 43 H 6.506573 8.755409 8.635983 13.553260 9.826390 44 H 3.375472 5.095164 4.964200 9.808006 6.071037 45 H 2.547190 3.860312 3.476807 8.050770 4.410015 46 H 2.756530 4.804548 4.176142 8.526391 5.058106 47 H 2.705171 4.535826 4.423699 9.433450 5.598735 48 H 3.435112 5.728530 5.400642 10.196892 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974571 9.008743 8.963623 7.864565 6.662471 27 C 8.640957 9.537855 9.292107 8.082237 7.010783 28 C 10.027333 10.922812 10.652762 9.422817 8.377756 29 C 10.787123 11.783693 11.641018 10.465428 9.337203 30 C 10.268333 11.367649 11.388504 10.305488 9.085031 31 C 8.911252 10.036678 10.119138 9.086590 7.831762 32 H 7.742264 8.164453 7.888679 7.145741 6.668363 33 H 8.991508 9.939595 9.986755 9.087196 8.046014 34 H 5.048924 5.935826 5.782127 4.674041 3.489221 35 H 6.796924 8.063653 8.385671 7.525535 6.151839 36 H 2.940212 4.261085 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192461 8.973124 8.595520 7.334651 6.366732 42 H 11.866058 12.850365 12.678666 11.483588 10.378621 43 H 10.999378 12.151556 12.255779 11.218359 9.964477 44 H 7.016471 8.170916 8.492081 7.731294 6.503094 45 H 5.328558 6.429554 6.742468 6.043585 4.859875 46 H 6.422610 7.400994 7.263596 6.095655 4.868620 47 H 6.813661 7.961515 8.092944 7.108720 5.797768 48 H 7.822462 8.915000 8.895404 7.770296 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460619 6.260277 7.057573 7.125563 33 H 3.000151 3.427920 3.797833 3.820735 3.430377 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098277 36 H 7.272195 8.295811 9.591887 10.016897 9.192569 37 H 8.274275 9.082186 10.454852 11.099909 10.456312 38 H 9.984012 10.556235 11.941832 12.773673 12.313383 39 H 8.093591 8.125620 9.411438 10.547149 10.529587 40 H 5.852818 6.089143 7.434659 8.441316 8.278015 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724072 3.956238 4.883210 4.933527 4.008665 45 H 3.452446 4.467317 5.684740 6.103760 5.406184 46 H 3.330103 3.688412 4.793539 5.499659 5.265411 47 H 4.012440 4.753056 5.687577 6.012119 5.443940 48 H 2.666548 3.209196 3.973676 4.293687 3.897983 31 32 33 34 35 31 C 0.000000 32 H 6.421683 0.000000 33 H 2.990276 4.159761 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817956 7.099214 4.752638 3.499156 0.000000 36 H 7.822156 8.645597 8.506128 5.201012 5.216193 37 H 9.076271 8.204561 9.176009 5.577212 6.812327 38 H 10.968147 8.909863 10.780440 6.957721 8.937255 39 H 9.388489 7.201459 9.357847 4.970927 8.063242 40 H 7.082231 6.331584 7.461497 2.719872 5.603257 41 H 3.370755 5.081256 3.987895 3.169894 4.529552 42 H 3.392128 7.823579 4.583109 6.932385 6.068621 43 H 2.137026 7.935687 3.984609 6.554314 4.568292 44 H 2.780798 5.160711 2.713977 3.632719 2.584769 45 H 4.089259 4.593530 3.805505 2.543554 3.046177 46 H 4.263640 7.273946 6.122466 2.643129 3.063190 47 H 4.440393 8.506654 6.753635 3.897127 2.522329 48 H 3.087820 7.768076 5.614726 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326691 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195429 8.745239 10.012474 7.276026 5.403227 42 H 11.085209 12.184471 13.844623 11.523553 9.463372 43 H 9.702905 11.103605 13.066261 11.494723 9.198112 44 H 5.982661 7.017746 8.972885 8.257039 6.075994 45 H 4.760364 5.417578 7.242160 6.630631 4.570546 46 H 5.820725 6.868742 8.433161 6.315202 3.972629 47 H 5.435581 7.015753 8.903293 7.514025 5.114680 48 H 6.733534 8.114914 9.912833 8.025317 5.639170 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443196 5.929205 4.489110 0.000000 45 H 4.542295 7.158947 6.056920 1.774706 0.000000 46 H 3.526563 6.465197 6.100834 4.761351 4.391128 47 H 4.920722 6.937284 6.025597 4.930396 4.837831 48 H 3.563343 5.200207 4.599522 4.427167 4.739132 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920841834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377101716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000007 -0.000011 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2394 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2193 1148. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000269 -0.000003335 -0.000002331 2 9 -0.000000329 -0.000001395 -0.000000893 3 9 0.000002317 0.000002930 0.000001534 4 8 0.000000612 0.000000724 0.000000567 5 7 -0.000001903 0.000000212 0.000000831 6 7 -0.000002368 0.000001855 0.000001698 7 7 -0.000002614 0.000001990 0.000002214 8 7 0.000000228 -0.000000883 -0.000001069 9 7 -0.000000356 0.000001552 0.000001196 10 6 -0.000002397 0.000002164 0.000002235 11 6 -0.000002302 0.000001839 0.000001744 12 6 -0.000001357 -0.000000463 -0.000000046 13 6 0.000000166 -0.000000098 -0.000000072 14 6 0.000000681 -0.000001260 -0.000000979 15 6 0.000002433 -0.000001071 -0.000001286 16 6 0.000000550 -0.000001321 -0.000001205 17 6 -0.000000545 -0.000002277 -0.000001624 18 6 -0.000000069 -0.000001787 -0.000001132 19 6 -0.000000293 0.000001118 0.000000831 20 6 -0.000000157 -0.000000869 -0.000000602 21 6 -0.000001001 -0.000001330 -0.000000624 22 6 -0.000000993 -0.000000690 -0.000000188 23 6 -0.000000279 0.000000389 0.000000324 24 6 0.000000532 0.000000863 0.000000501 25 6 0.000000673 0.000000249 0.000000060 26 6 0.000000629 0.000000237 -0.000000024 27 6 0.000001327 0.000001481 0.000000640 28 6 0.000001891 0.000001751 0.000000848 29 6 0.000001442 0.000001132 0.000000491 30 6 0.000000739 0.000000062 -0.000000260 31 6 0.000000390 -0.000000541 -0.000000298 32 1 -0.000003009 0.000002950 0.000002848 33 1 -0.000002090 0.000000878 0.000001166 34 1 0.000000506 0.000000555 0.000000174 35 1 0.000000510 -0.000001938 -0.000001448 36 1 -0.000000957 -0.000003264 -0.000002025 37 1 -0.000001654 -0.000002121 -0.000001112 38 1 -0.000001666 -0.000001032 -0.000000335 39 1 0.000001101 0.000001727 0.000000970 40 1 0.000001175 0.000000574 0.000000169 41 1 0.000001600 0.000002020 0.000001009 42 1 0.000001748 0.000001471 0.000000604 43 1 0.000000462 -0.000000542 -0.000000525 44 1 -0.000001779 -0.000000972 -0.000000298 45 1 -0.000001732 -0.000000695 -0.000000127 46 1 0.000002765 -0.000000307 -0.000000944 47 1 0.000002865 -0.000001774 -0.000002001 48 1 0.000002779 -0.000000760 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000097 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 35 DE= 2.41D-11 DEPred=-2.34D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00253 0.00322 0.00466 0.00857 Eigenvalues --- 0.01001 0.01160 0.01347 0.01513 0.01629 Eigenvalues --- 0.01819 0.01898 0.02053 0.02068 0.02087 Eigenvalues --- 0.02126 0.02137 0.02168 0.02171 0.02179 Eigenvalues --- 0.02196 0.02199 0.02205 0.02211 0.02217 Eigenvalues --- 0.02228 0.02237 0.02243 0.02258 0.02405 Eigenvalues --- 0.02453 0.02487 0.03047 0.03249 0.04254 Eigenvalues --- 0.04511 0.04773 0.05235 0.05496 0.05545 Eigenvalues --- 0.05660 0.05921 0.06119 0.06582 0.06948 Eigenvalues --- 0.07279 0.08234 0.08984 0.09347 0.12583 Eigenvalues --- 0.14743 0.15507 0.15823 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16010 Eigenvalues --- 0.16012 0.16034 0.16109 0.16674 0.18256 Eigenvalues --- 0.19369 0.20856 0.21035 0.22030 0.22191 Eigenvalues --- 0.22757 0.22935 0.23277 0.23498 0.23802 Eigenvalues --- 0.24015 0.24217 0.24725 0.24889 0.24973 Eigenvalues --- 0.25012 0.25067 0.25267 0.25883 0.26816 Eigenvalues --- 0.28232 0.28497 0.29032 0.30378 0.31033 Eigenvalues --- 0.32032 0.32680 0.33447 0.34414 0.34490 Eigenvalues --- 0.34577 0.34695 0.34869 0.35217 0.35288 Eigenvalues --- 0.35359 0.35378 0.35400 0.35430 0.35442 Eigenvalues --- 0.35663 0.35900 0.35931 0.35984 0.36390 Eigenvalues --- 0.39201 0.41038 0.41248 0.41723 0.42315 Eigenvalues --- 0.42907 0.43973 0.45376 0.46202 0.46333 Eigenvalues --- 0.46624 0.46828 0.46909 0.47236 0.47690 Eigenvalues --- 0.47843 0.47980 0.48848 0.50972 0.51672 Eigenvalues --- 0.52630 0.53126 0.54186 0.55553 0.58969 Eigenvalues --- 0.63904 0.64618 1.26002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.53974829D-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= 2.30216783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01044 -0.00000 0.00000 -0.00001 -0.00001 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01276 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44565 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00001 0.00001 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00001 -0.00001 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00002 -0.00002 3.03476 D32 -1.13510 -0.00000 0.00000 -0.00002 -0.00002 -1.13512 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12219 D35 0.99113 -0.00000 0.00000 -0.00002 -0.00002 0.99111 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00002 -0.00002 0.97661 D38 3.08993 -0.00000 0.00000 -0.00002 -0.00002 3.08991 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00001 0.00001 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 -0.00000 0.00000 -0.00000 -0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30137 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84139 D77 3.13025 -0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13156 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.551884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996292 7.972913 6.691891 2 9 0 -2.042504 10.785545 2.824363 3 9 0 2.437558 9.519137 0.032418 4 8 0 1.047523 8.397429 4.476818 5 7 0 1.088604 11.135381 5.110549 6 7 0 2.078620 10.843457 5.978917 7 7 0 2.756058 12.416616 4.498256 8 7 0 -0.525810 7.362371 6.471543 9 7 0 3.815703 4.289746 11.927141 10 6 0 3.051711 11.639099 5.571762 11 6 0 1.512238 12.064738 4.232934 12 6 0 -0.149036 10.399701 5.133790 13 6 0 -0.089736 9.166107 4.189695 14 6 0 -1.387738 8.311798 4.361171 15 6 0 -1.367142 7.088602 3.437484 16 6 0 -1.515316 7.866028 5.789411 17 6 0 -2.201010 7.294505 8.052836 18 6 0 -0.885712 7.039722 7.759746 19 6 0 3.020132 4.760531 11.221752 20 6 0 0.115656 6.462886 8.663405 21 6 0 -0.086645 6.433767 10.050952 22 6 0 0.860691 5.874092 10.893465 23 6 0 2.039617 5.337486 10.355796 24 6 0 2.257457 5.370823 8.971696 25 6 0 1.301095 5.929641 8.137426 26 6 0 0.045826 9.650210 2.755022 27 6 0 1.187290 9.343378 2.014958 28 6 0 1.327449 9.829055 0.722524 29 6 0 0.361937 10.624947 0.121470 30 6 0 -0.782148 10.938171 0.849585 31 6 0 -0.919453 10.450134 2.139851 32 1 0 4.009142 11.663285 6.073756 33 1 0 0.888022 12.447577 3.438019 34 1 0 0.883794 7.976152 5.342365 35 1 0 -2.247598 8.940678 4.114296 36 1 0 -2.738602 7.100016 8.970173 37 1 0 -0.983340 6.870303 10.480067 38 1 0 0.701980 5.856564 11.966863 39 1 0 3.172401 4.956724 8.560377 40 1 0 1.461709 5.952115 7.064896 41 1 0 1.964091 8.734177 2.460247 42 1 0 0.507697 10.988514 -0.889988 43 1 0 -1.569457 11.556183 0.430748 44 1 0 -0.968713 11.062318 4.851971 45 1 0 -0.299216 10.072560 6.164119 46 1 0 -0.480892 6.483535 3.640658 47 1 0 -2.257135 6.472959 3.592360 48 1 0 -1.339859 7.401341 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789897 0.000000 5 N 5.402612 3.892669 5.497211 2.810637 0.000000 6 N 5.873933 5.190206 6.102746 3.050002 1.348858 7 N 7.592632 5.337463 5.332966 4.367311 2.190176 8 N 2.554329 5.226893 7.409151 2.743292 4.323684 9 N 9.347558 12.624365 13.066379 8.946686 10.038213 10 C 7.160584 5.850452 5.962865 3.965362 2.078519 11 C 6.566304 4.031947 4.998063 3.704672 1.346617 12 C 4.052634 3.011238 5.787042 2.423315 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472751 14 C 2.852113 2.984950 5.901581 2.439509 3.829681 15 C 3.745303 3.807811 5.654885 2.936640 5.020583 16 C 1.737580 4.194404 7.176416 2.928042 4.234374 17 C 1.716066 6.288833 9.528505 4.955534 5.850722 18 C 2.542776 6.302966 8.769448 4.044550 5.262185 19 C 8.187576 11.508572 12.173123 7.912796 9.039708 20 C 3.981366 7.578750 9.445943 4.705140 5.949926 21 C 4.703011 8.659501 10.782492 6.017747 6.920547 22 C 6.077384 9.882375 11.564394 6.897499 7.821459 23 C 6.762400 10.152219 11.145254 6.701483 7.876079 24 C 6.290490 9.251951 9.856553 5.552316 7.035965 25 C 4.973135 7.936505 8.936844 4.422027 6.025518 26 C 5.250404 2.378007 3.626311 2.353177 2.973487 27 C 6.422946 3.628575 2.350430 2.641044 3.578226 28 C 7.600877 4.085240 1.343368 4.027733 4.584571 29 C 7.841009 3.621155 2.353497 4.939729 5.067494 30 C 6.915759 2.347666 3.612191 4.791647 4.657726 31 C 5.583095 1.357314 4.071554 3.680219 3.650602 32 H 7.942106 6.924696 6.600380 4.689052 3.120256 33 H 6.760044 3.424457 4.751309 4.184285 2.135287 34 H 4.108077 4.774542 5.743737 0.976449 3.174336 35 H 2.853262 2.260427 6.240755 3.359221 4.115760 36 H 2.453349 7.199907 10.607933 6.017330 6.769666 37 H 4.429222 8.663762 11.308061 6.518859 7.163489 38 H 6.780964 10.743015 12.603874 7.916828 8.661664 39 H 7.116278 9.699085 9.699571 5.747087 7.376945 40 H 4.908822 7.322819 7.945544 3.584586 5.552020 41 H 6.564430 4.515916 2.595127 2.240548 3.681897 42 H 8.880128 4.510113 2.595046 5.983957 6.030378 43 H 7.353746 2.558719 4.512692 5.761684 5.398416 44 H 4.128051 2.311023 6.100179 3.362675 2.074790 45 H 3.458508 3.834237 6.737504 2.732536 2.040991 46 H 4.225578 4.648900 5.545415 2.588090 5.124799 47 H 3.521832 4.385691 6.632687 3.925127 5.936080 48 H 4.644706 3.483515 4.930924 3.323391 5.219166 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375351 6.341128 0.000000 9 N 9.019421 11.061519 7.619273 0.000000 10 C 1.321260 1.358072 5.647891 9.746154 0.000000 11 C 2.204716 1.319584 5.592608 11.178429 2.084133 12 C 2.423554 3.593246 3.340197 9.959936 3.460161 13 C 3.273620 4.331231 2.941165 9.944818 4.230188 14 C 4.587161 5.834326 2.469413 10.024800 5.678484 15 C 5.694831 6.820099 3.160427 10.332945 6.692416 16 C 4.670907 6.373348 1.303110 8.881514 5.927999 17 C 5.933923 7.965148 2.304646 7.761421 7.254124 18 C 5.140722 7.267104 1.375900 6.858050 6.437768 19 C 8.085527 10.192682 6.473621 1.162818 8.901578 20 C 5.499919 7.730917 2.454549 5.391183 6.706106 21 C 6.380847 8.643372 3.723888 4.831690 7.550358 22 C 7.094414 9.343218 4.867315 3.508666 8.145944 23 C 7.033797 9.216189 5.076317 2.592560 7.976317 24 C 6.240066 8.360829 4.238349 3.511626 7.175073 25 C 5.423033 7.579005 2.857528 4.834713 6.499631 26 C 3.993694 4.247025 4.401534 11.272725 4.574391 27 C 4.331014 4.251187 5.169164 11.432372 4.625717 28 C 5.405825 4.795054 6.524593 12.744363 5.455681 29 C 6.107736 5.300768 7.194159 13.836081 6.161905 30 C 5.873927 5.293156 6.667717 13.713279 6.122805 31 C 4.886878 4.789415 5.334115 12.496525 5.381616 32 H 2.099530 2.149402 6.262738 9.416401 1.081321 33 H 3.232165 2.148167 6.087734 12.132054 3.144527 34 H 3.170843 4.892403 1.907552 8.095984 4.262590 35 H 5.080703 6.104600 3.318466 10.928647 6.122774 36 H 6.794600 8.857515 3.347899 7.720116 8.104333 37 H 6.739578 8.973670 4.064448 5.637740 7.944465 38 H 7.913263 10.150547 5.828676 3.485939 8.936233 39 H 6.520269 8.504361 4.881304 3.491962 7.321238 40 H 5.048283 7.074797 2.508211 5.652096 6.090924 41 H 4.104050 4.282645 4.916498 10.620900 4.393520 42 H 7.047744 6.010638 8.270984 14.835606 6.974918 43 H 6.678221 5.999587 7.427547 14.627649 6.913183 44 H 3.256401 3.979090 4.063100 10.900294 4.124875 45 H 2.506529 4.195760 2.736965 9.142533 3.746151 46 H 5.570232 6.812838 2.964503 9.588495 6.541276 47 H 6.602703 7.828142 3.475375 10.541080 7.667522 48 H 6.034204 6.809741 4.161721 11.278797 6.882264 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744562 2.547678 1.563348 0.000000 15 C 5.803921 3.914666 2.552179 1.532915 0.000000 16 C 5.405356 2.952297 2.506307 1.501619 2.481513 17 C 7.150873 4.730082 4.783747 3.914677 4.694593 18 C 6.590854 4.327562 4.230881 3.663403 4.349265 19 C 10.220996 8.882969 8.861726 8.894290 9.233792 20 C 7.277380 5.294030 5.231029 4.918119 5.468131 21 C 8.253096 6.317516 6.466840 6.131351 6.768045 22 C 9.116539 7.394223 7.528692 7.325893 7.875908 23 C 9.111722 7.595101 7.563946 7.518565 7.907936 24 C 8.235273 6.768333 6.540720 6.572193 6.834909 25 C 7.275236 5.577288 5.290907 5.211967 5.527398 26 C 3.188187 2.501648 1.520204 2.534988 3.004009 27 C 3.525736 3.553688 2.528182 3.633131 3.692252 28 C 4.165982 4.686674 3.803839 4.786863 4.705519 29 C 4.505589 5.043331 4.345421 5.136836 5.146980 30 C 4.240332 4.364080 3.843954 4.426715 4.675320 31 C 3.591804 3.091885 2.557150 3.118659 3.631003 32 H 3.127990 4.446417 5.156199 6.579645 7.535389 33 H 1.080788 2.853932 3.505577 4.809985 5.814153 34 H 4.282793 2.642693 1.921561 2.497050 3.079452 35 H 4.889805 2.751741 2.170915 1.093524 2.159505 36 H 8.072146 5.684330 5.842790 4.953398 5.700147 37 H 8.499220 6.460294 6.755592 6.299392 7.056411 38 H 9.950457 8.249557 8.489065 8.260850 8.862814 39 H 8.485680 7.238745 6.889361 7.048739 7.169127 40 H 6.736967 5.109275 4.582958 4.582312 4.738366 41 H 3.799899 3.793034 2.719515 3.876425 3.841878 42 H 5.330262 6.088013 5.429666 6.191296 6.119751 43 H 4.920578 5.047143 4.693796 5.099733 5.388940 44 H 2.746483 1.091034 2.192448 2.825213 4.236737 45 H 3.313550 1.091400 2.182633 2.745139 4.180790 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773957 4.715865 3.508201 2.174453 1.093202 48 H 5.768593 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219637 6.713636 27 C 4.871667 7.220418 6.527386 10.446380 7.324444 28 C 6.132546 8.521000 7.886758 11.780870 8.709599 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196114 7.934668 12.657109 9.049309 31 C 4.511313 6.823766 6.573832 11.418092 7.715332 32 H 6.709668 7.846591 6.941145 8.667642 6.993545 33 H 5.682928 7.575804 7.146213 11.145541 7.982339 34 H 2.442889 4.162610 3.138756 7.033588 3.729520 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748475 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024121 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678278 6.859639 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506569 8.755397 8.635979 13.553264 9.826389 44 H 3.375476 5.095146 4.964204 9.808033 6.071051 45 H 2.547173 3.860267 3.476796 8.050800 4.410022 46 H 2.756530 4.804560 4.176135 8.526364 5.058090 47 H 2.705174 4.535850 4.423700 9.433429 5.598726 48 H 3.435112 5.728541 5.400638 10.196871 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008736 8.963624 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082244 7.010790 28 C 10.027323 10.922803 10.652760 9.422822 8.377762 29 C 10.787114 11.783686 11.641017 10.465434 9.337209 30 C 10.268326 11.367644 11.388506 10.305495 9.085037 31 C 8.911245 10.036674 10.119141 9.086598 7.831768 32 H 7.742185 8.164380 7.888639 7.145735 6.668353 33 H 8.991484 9.939574 9.986751 9.087210 8.046027 34 H 5.048911 5.935816 5.782126 4.674049 3.489229 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595517 7.334657 6.366738 42 H 11.866050 12.850357 12.678665 11.483593 10.378626 43 H 10.999373 12.151552 12.255781 11.218366 9.964483 44 H 7.016476 8.170927 8.492104 7.731327 6.503124 45 H 5.328552 6.429559 6.742493 6.043624 4.859909 46 H 6.422599 7.400978 7.263571 6.095625 4.868593 47 H 6.813661 7.961508 8.092926 7.108692 5.797743 48 H 7.822455 8.914989 8.895386 7.770273 6.493754 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547463 5.460647 6.260317 7.057617 7.125603 33 H 3.000173 3.427931 3.797850 3.820764 3.430417 34 H 3.193588 3.610132 4.997300 5.877601 5.633292 35 H 2.758778 4.045720 5.007423 5.058567 4.098275 36 H 7.272182 8.295802 9.591878 10.016887 9.192556 37 H 8.274261 9.082170 10.454836 11.099895 10.456300 38 H 9.984002 10.556222 11.941819 12.773662 12.313375 39 H 8.093604 8.125633 9.411450 10.547161 10.529599 40 H 5.852833 6.089158 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956229 4.883199 4.933514 4.008654 45 H 3.452445 4.467320 5.684742 6.103758 5.406179 46 H 3.330108 3.688420 4.793548 5.499668 5.265418 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209197 3.973680 4.293692 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421712 0.000000 33 H 2.990314 4.159762 0.000000 34 H 4.430392 4.888526 4.860061 0.000000 35 H 2.817954 7.099216 4.752663 3.499154 0.000000 36 H 7.822141 8.645502 8.506088 5.200996 5.216192 37 H 9.076259 8.204459 9.175970 5.577193 6.812330 38 H 10.968140 8.909772 10.780410 6.957707 8.937257 39 H 9.388502 7.201485 9.357875 4.970942 8.063244 40 H 7.082244 6.331607 7.461527 2.719895 5.603258 41 H 3.370755 5.081275 3.987894 3.169897 4.529553 42 H 3.392128 7.823628 4.583137 6.932387 6.068619 43 H 2.137027 7.935728 3.984653 6.554314 4.568290 44 H 2.780789 5.160713 2.713976 3.632725 2.584776 45 H 4.089253 4.593531 3.805504 2.543564 3.046165 46 H 4.263645 7.273939 6.122482 2.643119 3.063190 47 H 4.440394 8.506647 6.753657 3.897120 2.522329 48 H 3.087824 7.768082 5.614753 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326691 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745222 10.012459 7.276039 5.403245 42 H 11.085199 12.184458 13.844611 11.523564 9.463384 43 H 9.702891 11.103595 13.066255 11.494735 9.198123 44 H 5.982636 7.017740 8.972891 8.257080 6.076032 45 H 4.760311 5.417553 7.242157 6.630682 4.570593 46 H 5.820741 6.868738 8.433146 6.315166 3.972594 47 H 5.435612 7.015764 8.903292 7.513988 5.114644 48 H 6.733550 8.114914 9.912824 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929193 4.489099 0.000000 45 H 4.542301 7.158946 6.056913 1.774706 0.000000 46 H 3.526571 6.465207 6.100841 4.761355 4.391123 47 H 4.920725 6.937289 6.025600 4.930402 4.837821 48 H 3.563343 5.200213 4.599529 4.427170 4.739125 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923221474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379481962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000011 0.000012 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000002824 -0.000001991 2 9 -0.000000362 -0.000001474 -0.000001068 3 9 0.000002457 0.000002868 0.000001453 4 8 0.000000812 0.000001012 -0.000000046 5 7 -0.000001776 0.000001114 0.000001261 6 7 -0.000002249 0.000000586 0.000001344 7 7 -0.000002947 0.000002554 0.000002227 8 7 0.000000518 -0.000000981 -0.000000486 9 7 -0.000000264 0.000001553 0.000001275 10 6 -0.000003168 0.000002410 0.000002272 11 6 -0.000001920 0.000000813 0.000000991 12 6 -0.000001349 0.000000001 0.000000387 13 6 0.000000364 -0.000000204 -0.000000154 14 6 0.000000762 -0.000001184 -0.000001227 15 6 0.000002381 -0.000001031 -0.000001386 16 6 0.000000127 -0.000001813 -0.000001229 17 6 -0.000000524 -0.000002981 -0.000001884 18 6 -0.000000139 -0.000001270 -0.000000965 19 6 -0.000000431 0.000001111 0.000000708 20 6 -0.000000246 -0.000000824 -0.000000552 21 6 -0.000001015 -0.000001269 -0.000000664 22 6 -0.000001103 -0.000000680 -0.000000201 23 6 -0.000000188 0.000000386 0.000000385 24 6 0.000000610 0.000000858 0.000000516 25 6 0.000000507 0.000000254 0.000000008 26 6 0.000000768 0.000000470 0.000000192 27 6 0.000001337 0.000001413 0.000000780 28 6 0.000001803 0.000001822 0.000000775 29 6 0.000001319 0.000001135 0.000000521 30 6 0.000000693 0.000000001 -0.000000087 31 6 0.000000485 -0.000000223 -0.000000462 32 1 -0.000003020 0.000002928 0.000002870 33 1 -0.000002054 0.000000814 0.000001164 34 1 0.000000507 0.000000369 0.000000430 35 1 0.000000448 -0.000001921 -0.000001414 36 1 -0.000000914 -0.000003326 -0.000002199 37 1 -0.000001602 -0.000002166 -0.000001148 38 1 -0.000001676 -0.000001041 -0.000000340 39 1 0.000001132 0.000001750 0.000000947 40 1 0.000001217 0.000000626 0.000000124 41 1 0.000001669 0.000001923 0.000001051 42 1 0.000001755 0.000001455 0.000000599 43 1 0.000000515 -0.000000571 -0.000000507 44 1 -0.000001693 -0.000001007 -0.000000180 45 1 -0.000001743 -0.000000647 0.000000003 46 1 0.000002838 -0.000000304 -0.000000885 47 1 0.000002850 -0.000001743 -0.000001969 48 1 0.000002772 -0.000000742 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000738 RMS 0.000000119 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 DE= -6.96D-11 DEPred=-2.55D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00287 0.00315 0.00395 0.00847 Eigenvalues --- 0.01000 0.01158 0.01346 0.01491 0.01628 Eigenvalues --- 0.01819 0.01901 0.02052 0.02068 0.02087 Eigenvalues --- 0.02127 0.02137 0.02168 0.02171 0.02178 Eigenvalues --- 0.02196 0.02199 0.02205 0.02212 0.02217 Eigenvalues --- 0.02228 0.02238 0.02243 0.02258 0.02404 Eigenvalues --- 0.02476 0.02487 0.03205 0.03302 0.04288 Eigenvalues --- 0.04509 0.04777 0.05232 0.05480 0.05549 Eigenvalues --- 0.05660 0.05913 0.06103 0.06563 0.07127 Eigenvalues --- 0.07263 0.08232 0.09012 0.09339 0.12594 Eigenvalues --- 0.14800 0.15502 0.15825 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16014 0.16039 0.16110 0.16695 0.18244 Eigenvalues --- 0.19310 0.20872 0.21042 0.22028 0.22178 Eigenvalues --- 0.22926 0.23028 0.23252 0.23490 0.23801 Eigenvalues --- 0.24122 0.24333 0.24765 0.24879 0.24975 Eigenvalues --- 0.25011 0.25084 0.25252 0.25883 0.26738 Eigenvalues --- 0.28294 0.28485 0.29018 0.30364 0.31195 Eigenvalues --- 0.32146 0.32630 0.33439 0.34422 0.34489 Eigenvalues --- 0.34601 0.34695 0.34880 0.35211 0.35291 Eigenvalues --- 0.35360 0.35380 0.35400 0.35430 0.35439 Eigenvalues --- 0.35669 0.35900 0.35940 0.35993 0.36377 Eigenvalues --- 0.39368 0.41041 0.41367 0.41736 0.42314 Eigenvalues --- 0.42914 0.43985 0.45375 0.46185 0.46336 Eigenvalues --- 0.46612 0.46858 0.46926 0.47235 0.47689 Eigenvalues --- 0.47826 0.47965 0.48822 0.51128 0.51729 Eigenvalues --- 0.52595 0.53148 0.54198 0.55545 0.58974 Eigenvalues --- 0.63958 0.64840 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.82229672D-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= 2.34756780D-03 Quartic linear search produced a step of -0.11073. 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 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 -0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 -0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 -0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 -0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 -0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 -0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 -0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 -0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 -0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 -0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 -0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 -0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 -0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 -0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 -0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 -0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 -0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 -0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 -0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 -0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 -0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 -0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 -0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 -0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 -0.00000 -0.00000 -0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 -0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 -0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 -0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 -0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 -0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 0.00000 1.92978 A23 1.87073 -0.00000 -0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 -0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 -0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 -0.00000 0.00000 0.00000 1.91493 A31 1.91073 0.00000 -0.00000 0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 -0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 -0.00000 0.00000 0.00000 1.91865 A34 1.93164 -0.00000 -0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 -0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 -0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 -0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 -0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 -0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 -0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 -0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 -0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 -0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 -0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 -0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 -0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 -0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 -0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 -0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 -0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D2 -3.14119 -0.00000 -0.00000 0.00001 0.00000 -3.14118 D3 0.00800 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 0.00000 -0.00000 0.00001 0.00001 1.23319 D6 -0.88151 -0.00000 -0.00000 0.00001 0.00001 -0.88150 D7 -2.98645 -0.00000 -0.00000 0.00001 0.00001 -2.98644 D8 0.01043 0.00000 0.00000 0.00001 0.00001 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01276 -0.00000 -0.00000 -0.00001 -0.00001 -0.01277 D11 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 -0.00000 -0.00000 -0.00001 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 -0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 -0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 -0.00000 -0.00000 -0.00000 -0.69442 D19 -2.74527 -0.00000 -0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 -0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00001 0.00001 0.00880 D25 -3.13781 -0.00000 -0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00001 -0.00001 3.13319 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 -0.00000 0.00000 -0.00001 -0.00000 0.90991 D31 3.03476 0.00000 0.00000 -0.00000 -0.00000 3.03476 D32 -1.13512 0.00000 0.00000 -0.00000 -0.00000 -1.13512 D33 3.03615 -0.00000 0.00000 -0.00001 -0.00001 3.03614 D34 -1.12219 -0.00000 0.00000 -0.00001 -0.00001 -1.12219 D35 0.99111 0.00000 0.00000 -0.00001 -0.00000 0.99111 D36 -1.14824 -0.00000 0.00000 -0.00001 -0.00000 -1.14825 D37 0.97661 0.00000 0.00000 -0.00001 -0.00000 0.97661 D38 3.08991 0.00000 0.00000 -0.00000 -0.00000 3.08991 D39 -1.02859 0.00000 -0.00000 0.00001 0.00001 -1.02859 D40 1.09087 0.00000 -0.00000 0.00000 0.00000 1.09088 D41 -3.12677 0.00000 -0.00000 0.00001 0.00001 -3.12677 D42 3.13600 -0.00000 -0.00000 0.00001 0.00001 3.13600 D43 -1.02772 -0.00000 -0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 -0.00000 0.00001 0.00001 1.03782 D45 1.04059 -0.00000 -0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 -0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 -0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 -0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 -0.00000 0.00001 0.00001 1.00167 D55 3.09980 0.00000 -0.00000 0.00001 0.00001 3.09981 D56 -1.08623 0.00000 -0.00000 0.00001 0.00001 -1.08622 D57 -1.11762 -0.00000 -0.00000 0.00001 0.00001 -1.11761 D58 0.98052 -0.00000 -0.00000 0.00001 0.00001 0.98053 D59 3.07768 -0.00000 -0.00000 0.00001 0.00001 3.07768 D60 3.08750 0.00000 -0.00000 0.00001 0.00001 3.08751 D61 -1.09755 0.00000 -0.00000 0.00001 0.00001 -1.09754 D62 0.99961 0.00000 -0.00000 0.00001 0.00001 0.99962 D63 2.33741 0.00000 0.00000 -0.00004 -0.00003 2.33737 D64 -0.80359 0.00000 0.00000 -0.00003 -0.00002 -0.80361 D65 -1.81264 0.00000 0.00000 -0.00004 -0.00004 -1.81268 D66 1.32955 0.00000 0.00000 -0.00003 -0.00003 1.32952 D67 0.27502 0.00000 0.00000 -0.00004 -0.00003 0.27498 D68 -2.86598 0.00000 0.00000 -0.00003 -0.00003 -2.86600 D69 -0.01419 -0.00000 -0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 -0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 0.00001 0.00001 2.85407 D74 -0.28636 0.00000 0.00000 0.00001 0.00001 -0.28635 D75 -0.30137 -0.00000 -0.00000 0.00001 0.00001 -0.30137 D76 2.84139 0.00000 -0.00000 0.00001 0.00001 2.84139 D77 3.13025 0.00000 -0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 -0.00000 0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 -0.00000 0.00000 0.00000 3.10723 D81 -3.13364 -0.00000 -0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 -0.00000 -0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 -0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 -0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 -0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 -0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 -0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 -0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 -0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 -0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 -0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 -0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 -0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13156 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.330337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996278 7.972955 6.691906 2 9 0 -2.042512 10.785536 2.824351 3 9 0 2.437565 9.519141 0.032425 4 8 0 1.047528 8.397445 4.476823 5 7 0 1.088593 11.135392 5.110546 6 7 0 2.078608 10.843473 5.978917 7 7 0 2.756043 12.416630 4.498251 8 7 0 -0.525810 7.362363 6.471543 9 7 0 3.815693 4.289706 11.927130 10 6 0 3.051696 11.639120 5.571762 11 6 0 1.512227 12.064743 4.232925 12 6 0 -0.149045 10.399709 5.133788 13 6 0 -0.089736 9.166113 4.189697 14 6 0 -1.387733 8.311794 4.361172 15 6 0 -1.367121 7.088593 3.437493 16 6 0 -1.515312 7.866032 5.789415 17 6 0 -2.201000 7.294538 8.052849 18 6 0 -0.885708 7.039731 7.759751 19 6 0 3.020124 4.760499 11.221743 20 6 0 0.115657 6.462884 8.663407 21 6 0 -0.086639 6.433770 10.050955 22 6 0 0.860694 5.874085 10.893465 23 6 0 2.039612 5.337465 10.355791 24 6 0 2.257447 5.370798 8.971690 25 6 0 1.301088 5.929625 8.137424 26 6 0 0.045826 9.650214 2.755023 27 6 0 1.187294 9.343384 2.014962 28 6 0 1.327453 9.829056 0.722527 29 6 0 0.361938 10.624940 0.121467 30 6 0 -0.782151 10.938161 0.849578 31 6 0 -0.919455 10.450130 2.139846 32 1 0 4.009125 11.663313 6.073759 33 1 0 0.888012 12.447573 3.438004 34 1 0 0.883797 7.976159 5.342365 35 1 0 -2.247597 8.940665 4.114290 36 1 0 -2.738589 7.100064 8.970190 37 1 0 -0.983327 6.870315 10.480073 38 1 0 0.701988 5.856560 11.966863 39 1 0 3.172384 4.956688 8.560368 40 1 0 1.461697 5.952096 7.064893 41 1 0 1.964096 8.734188 2.460256 42 1 0 0.507698 10.988503 -0.889992 43 1 0 -1.569462 11.556166 0.430736 44 1 0 -0.968723 11.062324 4.851964 45 1 0 -0.299228 10.072572 6.164118 46 1 0 -0.480870 6.483532 3.640679 47 1 0 -2.257113 6.472947 3.592363 48 1 0 -1.339829 7.401327 2.390407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876296 0.000000 3 F 8.733042 5.428600 0.000000 4 O 4.630243 4.240518 4.789893 0.000000 5 N 5.402581 3.892673 5.497209 2.810630 0.000000 6 N 5.873900 5.190210 6.102743 3.049995 1.348857 7 N 7.592600 5.337466 5.332961 4.367302 2.190175 8 N 2.554329 5.226902 7.409151 2.743300 4.323696 9 N 9.347558 12.624379 13.066378 8.946694 10.038242 10 C 7.160550 5.850456 5.962862 3.965354 2.078518 11 C 6.566273 4.031950 4.998053 3.704660 1.346617 12 C 4.052605 3.011242 5.787042 2.423314 1.439971 13 C 4.016548 2.880978 4.877991 1.402378 2.472747 14 C 2.852113 2.984954 5.901579 2.439510 3.829680 15 C 3.745324 3.807818 5.654882 2.936636 5.020579 16 C 1.737580 4.194406 7.176415 2.928045 4.234371 17 C 1.716066 6.288829 9.528501 4.955532 5.850703 18 C 2.542776 6.302970 8.769446 4.044553 5.262185 19 C 8.187576 11.508586 12.173122 7.912803 9.039735 20 C 3.981365 7.578759 9.445941 4.705145 5.949937 21 C 4.703010 8.659510 10.782489 6.017749 6.920554 22 C 6.077384 9.882386 11.564391 6.897502 7.821473 23 C 6.762400 10.152231 11.145253 6.701490 7.876103 24 C 6.290490 9.251963 9.856554 5.552326 7.035993 25 C 4.973135 7.936515 8.936845 4.422038 6.025541 26 C 5.250395 2.378007 3.626311 2.353176 2.973484 27 C 6.422939 3.628575 2.350430 2.641040 3.578221 28 C 7.600871 4.085240 1.343368 4.027730 4.584569 29 C 7.841002 3.621154 2.353497 4.939726 5.067494 30 C 6.915750 2.347666 3.612191 4.791646 4.657727 31 C 5.583085 1.357314 4.071554 3.680218 3.650602 32 H 7.942073 6.924699 6.600378 4.689046 3.120255 33 H 6.760014 3.424457 4.751295 4.184272 2.135286 34 H 4.108072 4.774545 5.743731 0.976449 3.174339 35 H 2.853259 2.260432 6.240754 3.359222 4.115764 36 H 2.453349 7.199900 10.607928 6.017327 6.769641 37 H 4.429221 8.663770 11.308056 6.518858 7.163488 38 H 6.780964 10.743026 12.603870 7.916830 8.661675 39 H 7.116278 9.699098 9.699574 5.747100 7.376980 40 H 4.908822 7.322828 7.945547 3.584602 5.552047 41 H 6.564423 4.515917 2.595127 2.240544 3.681891 42 H 8.880122 4.510113 2.595046 5.983954 6.030379 43 H 7.353738 2.558719 4.512692 5.761682 5.398419 44 H 4.128022 2.311027 6.100177 3.362674 2.074789 45 H 3.458472 3.834240 6.737506 2.732539 2.040992 46 H 4.225594 4.648909 5.545420 2.588088 5.124795 47 H 3.521867 4.385694 6.632681 3.925126 5.936077 48 H 4.644725 3.483525 4.930915 3.323381 5.219160 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375363 6.341139 0.000000 9 N 9.019455 11.061555 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746193 0.000000 11 C 2.204717 1.319584 5.592618 11.178459 2.084132 12 C 2.423553 3.593245 3.340211 9.959959 3.460159 13 C 3.273616 4.331227 2.941172 9.944827 4.230185 14 C 4.587158 5.834325 2.469412 10.024797 5.678482 15 C 5.694823 6.820093 3.160414 10.332922 6.692409 16 C 4.670903 6.373344 1.303110 8.881513 5.927995 17 C 5.933901 7.965128 2.304646 7.761421 7.254102 18 C 5.140720 7.267102 1.375899 6.858050 6.437766 19 C 8.085558 10.192714 6.473620 1.162818 8.901613 20 C 5.499929 7.730928 2.454549 5.391183 6.706117 21 C 6.380852 8.643378 3.723889 4.831690 7.550363 22 C 7.094428 9.343233 4.867315 3.508666 8.145958 23 C 7.033824 9.216215 5.076316 2.592560 7.976346 24 C 6.240100 8.360862 4.238347 3.511626 7.175110 25 C 5.423061 7.579030 2.857525 4.834713 6.499660 26 C 3.993691 4.247020 4.401539 11.272732 4.574388 27 C 4.331010 4.251180 5.169166 11.432376 4.625713 28 C 5.405822 4.795050 6.524595 12.744366 5.455678 29 C 6.107736 5.300767 7.194162 13.836087 6.161905 30 C 5.873928 5.293156 6.667723 13.713288 6.122805 31 C 4.886878 4.789414 5.334122 12.496535 5.381616 32 H 2.099530 2.149402 6.262749 9.416445 1.081321 33 H 3.232166 2.148167 6.087742 12.132080 3.144527 34 H 3.170846 4.892403 1.907558 8.095991 4.262592 35 H 5.080706 6.104603 3.318468 10.928649 6.122777 36 H 6.794572 8.857488 3.347899 7.720117 8.104304 37 H 6.739573 8.973667 4.064450 5.637740 7.944459 38 H 7.913273 10.150558 5.828677 3.485939 8.936243 39 H 6.520313 8.504403 4.881301 3.491962 7.321286 40 H 5.048316 7.074827 2.508207 5.652096 6.090958 41 H 4.104044 4.282637 4.916499 10.620901 4.393515 42 H 7.047745 6.010637 8.270987 14.835610 6.974919 43 H 6.678223 5.999589 7.427553 14.627659 6.913186 44 H 3.256401 3.979087 4.063116 10.900319 4.124872 45 H 2.506531 4.195760 2.736984 9.142561 3.746152 46 H 5.570222 6.812833 2.964482 9.588462 6.541268 47 H 6.602697 7.828137 3.475363 10.541055 7.667516 48 H 6.034194 6.809731 4.161708 11.278771 6.882253 11 12 13 14 15 11 C 0.000000 12 C 2.518673 0.000000 13 C 3.312130 1.554537 0.000000 14 C 4.744558 2.547680 1.563349 0.000000 15 C 5.803914 3.914667 2.552178 1.532915 0.000000 16 C 5.405351 2.952296 2.506307 1.501618 2.481513 17 C 7.150855 4.730066 4.783740 3.914677 4.694601 18 C 6.590853 4.327564 4.230882 3.663402 4.349260 19 C 10.221023 8.882991 8.861735 8.894287 9.233770 20 C 7.277389 5.294040 5.231034 4.918117 5.468119 21 C 8.253103 6.317524 6.466843 6.131350 6.768036 22 C 9.116553 7.394236 7.528696 7.325893 7.875894 23 C 9.111745 7.595120 7.563953 7.518563 7.907916 24 C 8.235299 6.768356 6.540730 6.572190 6.834885 25 C 7.275257 5.577308 5.290916 5.211964 5.527377 26 C 3.188178 2.501648 1.520204 2.534990 3.004011 27 C 3.525724 3.553688 2.528182 3.633131 3.692250 28 C 4.165973 4.686674 3.803838 4.786862 4.705518 29 C 4.505583 5.043332 4.345421 5.136837 5.146982 30 C 4.240329 4.364082 3.843954 4.426717 4.675325 31 C 3.591801 3.091887 2.557151 3.118662 3.631008 32 H 3.127990 4.446416 5.156196 6.579643 7.535382 33 H 1.080788 2.853930 3.505569 4.809981 5.814146 34 H 4.282791 2.642700 1.921562 2.497046 3.079439 35 H 4.889807 2.751747 2.170916 1.093524 2.159505 36 H 8.072122 5.684310 5.842781 4.953398 5.700157 37 H 8.499220 6.460295 6.755592 6.299394 7.056407 38 H 9.950469 8.249568 8.489068 8.260850 8.862803 39 H 8.485713 7.238772 6.889372 7.048734 7.169099 40 H 6.736991 5.109297 4.582968 4.582307 4.738340 41 H 3.799886 3.793033 2.719514 3.876423 3.841873 42 H 5.330257 6.088014 5.429666 6.191296 6.119753 43 H 4.920579 5.047146 4.693797 5.099735 5.388946 44 H 2.746482 1.091034 2.192448 2.825218 4.236742 45 H 3.313551 1.091400 2.182635 2.745141 4.180791 46 H 5.955930 4.204275 2.765981 2.164268 1.092165 47 H 6.773951 4.715867 3.508201 2.174453 1.093202 48 H 5.768582 4.234903 2.813299 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612366 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315293 5.207348 4.265516 1.429744 2.798631 24 C 5.530531 4.941942 3.759462 2.452933 2.423830 25 C 4.146676 3.759622 2.481339 3.719539 1.402237 26 C 3.850713 6.218070 5.720986 10.219644 6.713639 27 C 4.871667 7.220414 6.527385 10.446383 7.324445 28 C 6.132546 8.520996 7.886757 11.780872 8.709600 29 C 6.577330 8.975915 8.529580 12.832527 9.505162 30 C 5.863232 8.196111 7.934669 12.657117 9.049314 31 C 4.511314 6.823761 6.573834 11.418102 7.715337 32 H 6.709664 7.846569 6.941143 8.667681 6.993556 33 H 5.682923 7.575787 7.146211 11.145564 7.982347 34 H 2.442889 4.162608 3.138758 7.033595 3.729525 35 H 2.120641 4.268975 4.331014 9.784609 5.693754 36 H 3.492914 1.080896 2.214039 6.611039 2.940550 37 H 4.824597 2.748474 2.727340 4.585741 2.161954 38 H 6.864056 5.080809 4.649781 2.670264 3.409433 39 H 6.173893 5.881868 4.631216 2.672937 3.409227 40 H 3.761991 4.024122 2.678822 4.596521 2.151273 41 H 4.893187 7.120233 6.251178 9.678278 6.859638 42 H 7.645709 10.047728 9.610018 13.848987 10.578391 43 H 6.506571 8.755394 8.635981 13.553274 9.826394 44 H 3.375478 5.095133 4.964209 9.808057 6.071064 45 H 2.547171 3.860248 3.476799 8.050826 4.410036 46 H 2.756527 4.804563 4.176124 8.526332 5.058070 47 H 2.705178 4.535867 4.423699 9.433406 5.598716 48 H 3.435112 5.728548 5.400633 10.196846 6.507660 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008740 8.963630 7.864580 6.662485 27 C 8.640946 9.537846 9.292108 8.082248 7.010794 28 C 10.027322 10.922803 10.652762 9.422826 8.377765 29 C 10.787116 11.783689 11.641021 10.465439 9.337213 30 C 10.268331 11.367650 11.388513 10.305503 9.085043 31 C 8.911250 10.036681 10.119149 9.086607 7.831776 32 H 7.742189 8.164394 7.888671 7.145777 6.668384 33 H 8.991490 9.939587 9.986771 9.087232 8.046044 34 H 5.048914 5.935820 5.782133 4.674058 3.489238 35 H 6.796930 8.063659 8.385675 7.525537 6.151839 36 H 2.940211 4.261085 5.278054 5.286845 4.287472 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973110 8.595517 7.334659 6.366741 42 H 11.866051 12.850359 12.678669 11.483598 10.378629 43 H 10.999379 12.151560 12.255790 11.218374 9.964490 44 H 7.016488 8.170944 8.492126 7.731350 6.503144 45 H 5.328563 6.429575 6.742517 6.043652 4.859934 46 H 6.422580 7.400954 7.263542 6.095592 4.868562 47 H 6.813655 7.961497 8.092906 7.108666 5.797720 48 H 7.822445 8.914974 8.895364 7.770246 6.493731 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728209 2.397161 1.386296 32 H 5.547461 5.460644 6.260315 7.057618 7.125604 33 H 3.000160 3.427916 3.797836 3.820754 3.430411 34 H 3.193587 3.610128 4.997295 5.877598 5.633291 35 H 2.758778 4.045718 5.007422 5.058567 4.098276 36 H 7.272175 8.295796 9.591873 10.016882 9.192550 37 H 8.274261 9.082168 10.454834 11.099895 10.456303 38 H 9.984005 10.556221 11.941818 12.773664 12.313381 39 H 8.093614 8.125640 9.411455 10.547167 10.529608 40 H 5.852841 6.089165 7.434678 8.441333 8.278033 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724064 3.956227 4.883197 4.933514 4.008655 45 H 3.452446 4.467321 5.684743 6.103760 5.406181 46 H 3.330115 3.688425 4.793555 5.499676 5.265428 47 H 4.012441 4.753056 5.687577 6.012121 5.443943 48 H 2.666548 3.209189 3.973674 4.293691 3.897994 31 32 33 34 35 31 C 0.000000 32 H 6.421712 0.000000 33 H 2.990307 4.159762 0.000000 34 H 4.430393 4.888528 4.860057 0.000000 35 H 2.817956 7.099219 4.752664 3.499153 0.000000 36 H 7.822135 8.645472 8.506066 5.200994 5.216191 37 H 9.076263 8.204450 9.175971 5.577194 6.812336 38 H 10.968146 8.909782 10.780422 6.957710 8.937262 39 H 9.388512 7.201540 9.357902 4.970953 8.063242 40 H 7.082251 6.331645 7.461545 2.719908 5.603255 41 H 3.370755 5.081271 3.987879 3.169891 4.529550 42 H 3.392128 7.823630 4.583130 6.932384 6.068619 43 H 2.137027 7.935731 3.984651 6.554314 4.568291 44 H 2.780790 5.160711 2.713975 3.632731 2.584786 45 H 4.089254 4.593531 3.805505 2.543575 3.046170 46 H 4.263655 7.273930 6.122475 2.643102 3.063190 47 H 4.440396 8.506642 6.753650 3.897110 2.522326 48 H 3.087830 7.768070 5.614743 3.740188 2.483018 36 37 38 39 40 36 H 0.000000 37 H 2.326687 0.000000 38 H 4.729050 2.465468 0.000000 39 H 6.300922 4.961570 4.303120 0.000000 40 H 4.752935 4.299387 4.961411 2.480672 0.000000 41 H 8.195417 8.745216 10.012454 7.276045 5.403251 42 H 11.085194 12.184458 13.844613 11.523569 9.463387 43 H 9.702885 11.103600 13.066263 11.494744 9.198128 44 H 5.982618 7.017746 8.972906 8.257107 6.076053 45 H 4.760286 5.417556 7.242171 6.630715 4.570621 46 H 5.820747 6.868725 8.433125 6.315129 3.972560 47 H 5.435634 7.015766 8.903283 7.513957 5.114616 48 H 6.733560 8.114910 9.912811 8.025256 5.639116 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443187 5.929192 4.489100 0.000000 45 H 4.542302 7.158948 6.056915 1.774706 0.000000 46 H 3.526572 6.465215 6.100851 4.761360 4.391122 47 H 4.920720 6.937286 6.025601 4.930407 4.837823 48 H 3.563330 5.200213 4.599536 4.427175 4.739124 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335680 0.0738940 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4925397841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4381657855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000033 0.000010 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 606. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000434 -0.000003259 -0.000002229 2 9 -0.000000294 -0.000001480 -0.000000843 3 9 0.000002377 0.000002894 0.000001498 4 8 0.000000590 0.000000508 0.000000590 5 7 -0.000001870 0.000000426 0.000001063 6 7 -0.000002455 0.000001549 0.000001525 7 7 -0.000002347 0.000001993 0.000002152 8 7 0.000000327 -0.000000730 -0.000000844 9 7 -0.000000302 0.000001563 0.000001236 10 6 -0.000002695 0.000002444 0.000002210 11 6 -0.000002369 0.000001554 0.000001729 12 6 -0.000001355 -0.000000252 0.000000028 13 6 0.000000051 -0.000000350 -0.000000205 14 6 0.000000908 -0.000001145 -0.000001204 15 6 0.000002300 -0.000001093 -0.000001379 16 6 0.000000593 -0.000001483 -0.000001109 17 6 -0.000000502 -0.000002612 -0.000001747 18 6 -0.000000132 -0.000001538 -0.000001076 19 6 -0.000000384 0.000001107 0.000000769 20 6 -0.000000174 -0.000000895 -0.000000618 21 6 -0.000000994 -0.000001299 -0.000000631 22 6 -0.000001002 -0.000000707 -0.000000207 23 6 -0.000000232 0.000000393 0.000000354 24 6 0.000000553 0.000000864 0.000000553 25 6 0.000000566 0.000000257 0.000000034 26 6 0.000000722 0.000000325 0.000000050 27 6 0.000001404 0.000001435 0.000000604 28 6 0.000001793 0.000001806 0.000000876 29 6 0.000001495 0.000001106 0.000000434 30 6 0.000000743 0.000000068 -0.000000245 31 6 0.000000350 -0.000000437 -0.000000300 32 1 -0.000003035 0.000002935 0.000002827 33 1 -0.000002111 0.000000905 0.000001125 34 1 0.000000605 0.000000542 0.000000261 35 1 0.000000519 -0.000001765 -0.000001425 36 1 -0.000000926 -0.000003290 -0.000002133 37 1 -0.000001631 -0.000002138 -0.000001136 38 1 -0.000001665 -0.000001040 -0.000000351 39 1 0.000001110 0.000001749 0.000000966 40 1 0.000001186 0.000000612 0.000000162 41 1 0.000001591 0.000002018 0.000000980 42 1 0.000001738 0.000001469 0.000000607 43 1 0.000000460 -0.000000534 -0.000000514 44 1 -0.000001883 -0.000001012 -0.000000196 45 1 -0.000001606 -0.000000638 -0.000000108 46 1 0.000002798 -0.000000287 -0.000000933 47 1 0.000002851 -0.000001778 -0.000001969 48 1 0.000002766 -0.000000759 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000069 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 37 DE= 5.73D-11 DEPred=-8.33D-12 R=-6.88D+00 Trust test=-6.88D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00274 0.00324 0.00425 0.00850 Eigenvalues --- 0.00999 0.01150 0.01350 0.01490 0.01629 Eigenvalues --- 0.01819 0.01901 0.02052 0.02068 0.02089 Eigenvalues --- 0.02127 0.02137 0.02168 0.02171 0.02179 Eigenvalues --- 0.02196 0.02199 0.02205 0.02212 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02258 0.02405 Eigenvalues --- 0.02466 0.02487 0.03181 0.03272 0.04246 Eigenvalues --- 0.04510 0.04774 0.05235 0.05499 0.05547 Eigenvalues --- 0.05660 0.05920 0.06155 0.06575 0.07065 Eigenvalues --- 0.07278 0.08232 0.08997 0.09336 0.12605 Eigenvalues --- 0.14748 0.15475 0.15821 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16013 0.16040 0.16109 0.16687 0.18250 Eigenvalues --- 0.19323 0.20874 0.21060 0.22027 0.22166 Eigenvalues --- 0.22922 0.22989 0.23255 0.23507 0.23811 Eigenvalues --- 0.24080 0.24253 0.24757 0.24889 0.24973 Eigenvalues --- 0.25012 0.25085 0.25255 0.25883 0.26759 Eigenvalues --- 0.28334 0.28476 0.29022 0.30357 0.31214 Eigenvalues --- 0.32158 0.32655 0.33446 0.34418 0.34489 Eigenvalues --- 0.34584 0.34696 0.34884 0.35238 0.35295 Eigenvalues --- 0.35360 0.35379 0.35401 0.35432 0.35440 Eigenvalues --- 0.35668 0.35900 0.35946 0.35993 0.36388 Eigenvalues --- 0.39224 0.41093 0.41289 0.41724 0.42315 Eigenvalues --- 0.42899 0.43969 0.45376 0.46218 0.46334 Eigenvalues --- 0.46620 0.46847 0.46918 0.47242 0.47692 Eigenvalues --- 0.47838 0.47968 0.48854 0.51010 0.51723 Eigenvalues --- 0.52600 0.53114 0.54201 0.55525 0.58994 Eigenvalues --- 0.63898 0.64699 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.06329157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43356532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14118 -0.00000 0.00000 -0.00001 -0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23319 -0.00000 0.00000 -0.00002 -0.00002 1.23317 D6 -0.88150 -0.00000 0.00000 -0.00002 -0.00002 -0.88152 D7 -2.98644 -0.00000 0.00000 -0.00002 -0.00002 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69442 -0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13319 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 -0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03476 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13512 -0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03614 0.00000 0.00000 0.00002 0.00002 3.03615 D34 -1.12219 0.00000 0.00000 0.00002 0.00002 -1.12218 D35 0.99111 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14825 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08991 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00001 -0.00001 -1.02859 D40 1.09088 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00001 -0.00001 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00001 -0.00001 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00001 -0.00001 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00167 -0.00000 0.00000 -0.00001 -0.00001 1.00166 D55 3.09981 -0.00000 0.00000 -0.00001 -0.00001 3.09980 D56 -1.08622 -0.00000 0.00000 -0.00001 -0.00001 -1.08623 D57 -1.11761 0.00000 0.00000 -0.00001 -0.00001 -1.11762 D58 0.98053 0.00000 0.00000 -0.00001 -0.00001 0.98052 D59 3.07768 0.00000 0.00000 -0.00001 -0.00001 3.07767 D60 3.08751 -0.00000 0.00000 -0.00001 -0.00001 3.08750 D61 -1.09754 -0.00000 0.00000 -0.00001 -0.00001 -1.09755 D62 0.99962 -0.00000 0.00000 -0.00001 -0.00001 0.99961 D63 2.33737 0.00000 0.00000 0.00006 0.00006 2.33743 D64 -0.80361 0.00000 0.00000 0.00004 0.00004 -0.80357 D65 -1.81268 0.00000 0.00000 0.00006 0.00006 -1.81262 D66 1.32952 0.00000 0.00000 0.00004 0.00004 1.32956 D67 0.27498 0.00000 0.00000 0.00006 0.00006 0.27504 D68 -2.86600 0.00000 0.00000 0.00004 0.00004 -2.86596 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85407 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D74 -0.28635 -0.00000 0.00000 -0.00001 -0.00001 -0.28636 D75 -0.30137 -0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84139 0.00000 0.00000 -0.00001 -0.00001 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.081319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972886 6.691884 2 9 0 -2.042498 10.785556 2.824374 3 9 0 2.437553 9.519135 0.032418 4 8 0 1.047522 8.397418 4.476815 5 7 0 1.088615 11.135376 5.110541 6 7 0 2.078643 10.843449 5.978896 7 7 0 2.756060 12.416614 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289772 11.927155 10 6 0 3.051726 11.639096 5.571731 11 6 0 1.512237 12.064734 4.232922 12 6 0 -0.149024 10.399696 5.133797 13 6 0 -0.089734 9.166103 4.189699 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367153 7.088609 3.437482 16 6 0 -1.515318 7.866024 5.789412 17 6 0 -2.201022 7.294474 8.052828 18 6 0 -0.885718 7.039711 7.759745 19 6 0 3.020133 4.760549 11.221763 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086658 6.433753 10.050953 22 6 0 0.860680 5.874085 10.893469 23 6 0 2.039616 5.337497 10.355804 24 6 0 2.257464 5.370844 8.971706 25 6 0 1.301100 5.929655 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343376 2.014959 28 6 0 1.327447 9.829056 0.722527 29 6 0 0.361939 10.624956 0.121477 30 6 0 -0.782144 10.938183 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009163 11.663282 6.073714 33 1 0 0.888011 12.447572 3.438015 34 1 0 0.883795 7.976144 5.342363 35 1 0 -2.247597 8.940687 4.114305 36 1 0 -2.738617 7.099971 8.970159 37 1 0 -0.983361 6.870275 10.480065 38 1 0 0.701963 5.856549 11.966865 39 1 0 3.172416 4.956759 8.560390 40 1 0 1.461721 5.952136 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507698 10.988525 -0.889980 43 1 0 -1.569450 11.556200 0.430762 44 1 0 -0.968704 11.062313 4.851988 45 1 0 -0.299193 10.072553 6.164127 46 1 0 -0.480906 6.483537 3.640650 47 1 0 -2.257150 6.472971 3.592357 48 1 0 -1.339872 7.401353 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876319 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630256 4.240517 4.789896 0.000000 5 N 5.402641 3.892660 5.497200 2.810642 0.000000 6 N 5.873972 5.190198 6.102724 3.050004 1.348857 7 N 7.592661 5.337443 5.332946 4.367321 2.190175 8 N 2.554329 5.226890 7.409152 2.743292 4.323684 9 N 9.347558 12.624356 13.066381 8.946685 10.038204 10 C 7.160620 5.850438 5.962838 3.965369 2.078518 11 C 6.566326 4.031928 4.998052 3.704679 1.346617 12 C 4.052657 3.011240 5.787041 2.423316 1.439971 13 C 4.016570 2.880976 4.877991 1.402378 2.472750 14 C 2.852112 2.984949 5.901580 2.439509 3.829681 15 C 3.745291 3.807808 5.654884 2.936640 5.020582 16 C 1.737581 4.194405 7.176417 2.928044 4.234382 17 C 1.716066 6.288840 9.528509 4.955542 5.850751 18 C 2.542776 6.302966 8.769451 4.044554 5.262199 19 C 8.187576 11.508565 12.173125 7.912795 9.039701 20 C 3.981366 7.578748 9.445946 4.705143 5.949934 21 C 4.703010 8.659500 10.782499 6.017754 6.920563 22 C 6.077384 9.882372 11.564400 6.897504 7.821469 23 C 6.762400 10.152213 11.145257 6.701484 7.876076 24 C 6.290490 9.251943 9.856552 5.552311 7.035952 25 C 4.973135 7.936499 8.936843 4.422022 6.025508 26 C 5.250411 2.378007 3.626311 2.353176 2.973478 27 C 6.422951 3.628575 2.350430 2.641042 3.578216 28 C 7.600881 4.085240 1.343368 4.027732 4.584559 29 C 7.841014 3.621155 2.353497 4.939728 5.067480 30 C 6.915765 2.347666 3.612191 4.791647 4.657712 31 C 5.583103 1.357314 4.071554 3.680218 3.650590 32 H 7.942146 6.924681 6.600347 4.689058 3.120254 33 H 6.760056 3.424432 4.751307 4.184292 2.135286 34 H 4.108086 4.774542 5.743736 0.976449 3.174340 35 H 2.853263 2.260427 6.240757 3.359221 4.115757 36 H 2.453349 7.199916 10.607937 6.017339 6.769701 37 H 4.429221 8.663763 11.308070 6.518870 7.163515 38 H 6.780964 10.743012 12.603882 7.916835 8.661679 39 H 7.116278 9.699076 9.699567 5.747077 7.376922 40 H 4.908823 7.322812 7.945539 3.584574 5.552000 41 H 6.564433 4.515917 2.595127 2.240547 3.681891 42 H 8.880132 4.510113 2.595046 5.983956 6.030363 43 H 7.353753 2.558719 4.512693 5.761683 5.398402 44 H 4.128066 2.311027 6.100185 3.362676 2.074789 45 H 3.458544 3.834245 6.737501 2.732534 2.040991 46 H 4.225566 4.648897 5.545412 2.588089 5.124800 47 H 3.521812 4.385688 6.632686 3.925127 5.936079 48 H 4.644694 3.483511 4.930924 3.323391 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341135 0.000000 9 N 9.019416 11.061525 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746160 0.000000 11 C 2.204717 1.319584 5.592609 11.178427 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460159 13 C 3.273618 4.331230 2.941162 9.944813 4.230187 14 C 4.587164 5.834325 2.469415 10.024801 5.678486 15 C 5.694833 6.820096 3.160436 10.332961 6.692417 16 C 4.670923 6.373358 1.303110 8.881513 5.928014 17 C 5.933965 7.965183 2.304645 7.761421 7.254167 18 C 5.140747 7.267125 1.375900 6.858050 6.437796 19 C 8.085526 10.192691 6.473620 1.162818 8.901587 20 C 5.499937 7.730937 2.454549 5.391183 6.706130 21 C 6.380878 8.643403 3.723888 4.831690 7.550396 22 C 7.094437 9.343245 4.867315 3.508665 8.145976 23 C 7.033801 9.216201 5.076317 2.592560 7.976332 24 C 6.240056 8.360828 4.238349 3.511626 7.175072 25 C 5.423028 7.579007 2.857528 4.834713 6.499633 26 C 3.993681 4.247010 4.401533 11.272721 4.574376 27 C 4.330997 4.251173 5.169164 11.432372 4.625699 28 C 5.405803 4.795031 6.524593 12.744363 5.455655 29 C 6.107714 5.300737 7.194159 13.836079 6.161875 30 C 5.873908 5.293125 6.667717 13.713275 6.122777 31 C 4.886864 4.789392 5.334114 12.496519 5.381596 32 H 2.099530 2.149401 6.262752 9.416414 1.081321 33 H 3.232166 2.148167 6.087730 12.132049 3.144526 34 H 3.170847 4.892413 1.907553 8.095982 4.262599 35 H 5.080705 6.104593 3.318465 10.928645 6.122772 36 H 6.794651 8.857557 3.347899 7.720116 8.104384 37 H 6.739621 8.973711 4.064447 5.637740 7.944515 38 H 7.913292 10.150580 5.828676 3.485938 8.936273 39 H 6.520243 8.504348 4.881304 3.491963 7.321221 40 H 5.048262 7.074786 2.508212 5.652096 6.090910 41 H 4.104035 4.282640 4.916499 10.620902 4.393508 42 H 7.047721 6.010605 8.270985 14.835604 6.974886 43 H 6.678203 5.999553 7.427546 14.627643 6.913155 44 H 3.256401 3.979088 4.063087 10.900270 4.124872 45 H 2.506530 4.195760 2.736957 9.142507 3.746151 46 H 5.570235 6.812840 2.964515 9.588516 6.541281 47 H 6.602707 7.828139 3.475386 10.541100 7.667524 48 H 6.034201 6.809732 4.161729 11.278814 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547679 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952301 2.506308 1.501619 2.481513 17 C 7.150899 4.730099 4.783754 3.914677 4.694586 18 C 6.590867 4.327565 4.230883 3.663404 4.349269 19 C 10.220996 8.882953 8.861721 8.894291 9.233806 20 C 7.277389 5.294025 5.231028 4.918120 5.468139 21 C 8.253115 6.317517 6.466843 6.131352 6.768051 22 C 9.116553 7.394219 7.528692 7.325895 7.875916 23 C 9.111725 7.595088 7.563942 7.518567 7.907949 24 C 8.235265 6.768314 6.540713 6.572195 6.834925 25 C 7.275231 5.577271 5.290900 5.211969 5.527413 26 C 3.188174 2.501648 1.520204 2.534988 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165967 4.686673 3.803839 4.786863 4.705518 29 C 4.505567 5.043330 4.345421 5.136836 5.146979 30 C 4.240307 4.364079 3.843954 4.426715 4.675319 31 C 3.591783 3.091885 2.557151 3.118659 3.631001 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505574 4.809976 5.814142 34 H 4.282799 2.642691 1.921561 2.497053 3.079458 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842798 4.953398 5.700137 37 H 8.499247 6.460302 6.755598 6.299393 7.056412 38 H 9.950476 8.249556 8.489067 8.260851 8.862821 39 H 8.485663 7.238719 6.889350 7.048741 7.169146 40 H 6.736952 5.109252 4.582947 4.582314 4.738385 41 H 3.799898 3.793034 2.719515 3.876425 3.841877 42 H 5.330239 6.088012 5.429666 6.191296 6.119749 43 H 4.920552 5.047143 4.693797 5.099733 5.388938 44 H 2.746482 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182635 2.745146 4.180797 46 H 5.955935 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768582 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218081 5.720988 10.219634 6.713636 27 C 4.871668 7.220423 6.527388 10.446380 7.324446 28 C 6.132548 8.521004 7.886760 11.780870 8.709601 29 C 6.577331 8.975923 8.529582 12.832521 9.505161 30 C 5.863232 8.196120 7.934669 12.657105 9.049309 31 C 4.511315 6.823772 6.573834 11.418087 7.715332 32 H 6.709686 7.846641 6.941179 8.667659 6.993576 33 H 5.682926 7.575820 7.146218 11.145537 7.982342 34 H 2.442893 4.162618 3.138761 7.033585 3.729523 35 H 2.120641 4.268975 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631216 2.672937 3.409227 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678279 6.859642 42 H 7.645710 10.047735 9.610020 13.848982 10.578391 43 H 6.506571 8.755403 8.635981 13.553259 9.826388 44 H 3.375473 5.095154 4.964199 9.808011 6.071039 45 H 2.547184 3.860294 3.476800 8.050775 4.410014 46 H 2.756530 4.804553 4.176140 8.526384 5.058102 47 H 2.705173 4.535837 4.423703 9.433447 5.598735 48 H 3.435112 5.728535 5.400641 10.196885 6.507681 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864568 6.662473 27 C 8.640952 9.537850 9.292106 8.082240 7.010787 28 C 10.027329 10.922808 10.652761 9.422820 8.377760 29 C 10.787118 11.783689 11.641017 10.465431 9.337206 30 C 10.268328 11.367644 11.388503 10.305491 9.085033 31 C 8.911247 10.036674 10.119137 9.086592 7.831764 32 H 7.742232 8.164422 7.888661 7.145739 6.668360 33 H 8.991494 9.939581 9.986750 9.087201 8.046019 34 H 5.048918 5.935820 5.782125 4.674043 3.489223 35 H 6.796923 8.063653 8.385671 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595519 7.334654 6.366735 42 H 11.866053 12.850360 12.678665 11.483591 10.378624 43 H 10.999374 12.151551 12.255778 11.218361 9.964479 44 H 7.016467 8.170915 8.492084 7.731303 6.503103 45 H 5.328551 6.429550 6.742473 6.043596 4.859885 46 H 6.422608 7.400991 7.263589 6.095646 4.868612 47 H 6.813665 7.961517 8.092942 7.108714 5.797762 48 H 7.822461 8.914997 8.895399 7.770289 6.493769 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547447 5.460625 6.260286 7.057583 7.125573 33 H 3.000162 3.427928 3.797842 3.820747 3.430391 34 H 3.193588 3.610132 4.997299 5.877601 5.633293 35 H 2.758779 4.045720 5.007425 5.058568 4.098276 36 H 7.272189 8.295807 9.591883 10.016893 9.192563 37 H 8.274267 9.082178 10.454844 11.099901 10.456304 38 H 9.984005 10.556228 11.941825 12.773666 12.313377 39 H 8.093596 8.125626 9.411444 10.547155 10.529592 40 H 5.852825 6.089151 7.434667 8.441323 8.278021 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933521 4.008661 45 H 3.452446 4.467318 5.684740 6.103758 5.406182 46 H 3.330106 3.688417 4.793546 5.499665 5.265415 47 H 4.012441 4.753058 5.687580 6.012122 5.443941 48 H 2.666548 3.209197 3.973679 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421691 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888536 4.860065 0.000000 35 H 2.817955 7.099215 4.752647 3.499156 0.000000 36 H 7.822149 8.645562 8.506109 5.201005 5.216192 37 H 9.076263 8.204519 9.175987 5.577203 6.812327 38 H 10.968140 8.909824 10.780422 6.957713 8.937254 39 H 9.388493 7.201469 9.357858 4.970932 8.063243 40 H 7.082237 6.331596 7.461512 2.719881 5.603259 41 H 3.370755 5.081260 3.987900 3.169896 4.529553 42 H 3.392128 7.823591 4.583120 6.932387 6.068621 43 H 2.137027 7.935698 3.984624 6.554315 4.568291 44 H 2.780795 5.160711 2.713974 3.632721 2.584771 45 H 4.089256 4.593530 3.805504 2.543558 3.046174 46 H 4.263643 7.273945 6.122476 2.643126 3.063190 47 H 4.440393 8.506652 6.753645 3.897125 2.522328 48 H 3.087822 7.768077 5.614738 3.740211 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745231 10.012467 7.276033 5.403236 42 H 11.085205 12.184463 13.844615 11.523558 9.463379 43 H 9.702898 11.103598 13.066255 11.494728 9.198117 44 H 5.982648 7.017738 8.972880 8.257052 6.076008 45 H 4.760342 5.417563 7.242152 6.630648 4.570564 46 H 5.820732 6.868742 8.433158 6.315191 3.972618 47 H 5.435595 7.015761 8.903298 7.514015 5.114670 48 H 6.733541 8.114915 9.912831 8.025308 5.639162 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929200 4.489105 0.000000 45 H 4.542297 7.158946 6.056917 1.774705 0.000000 46 H 3.526569 6.465204 6.100838 4.761353 4.391127 47 H 4.920725 6.937287 6.025598 4.930398 4.837829 48 H 3.563344 5.200211 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922906570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379166660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000047 -0.000017 0.000014 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2112 317. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003023 -0.000002100 2 9 -0.000000358 -0.000001393 -0.000000993 3 9 0.000002410 0.000002899 0.000001474 4 8 0.000000702 0.000000930 0.000000390 5 7 -0.000002261 0.000000825 0.000000949 6 7 -0.000002086 0.000001423 0.000001393 7 7 -0.000002882 0.000002327 0.000002505 8 7 0.000000347 -0.000000952 -0.000000698 9 7 -0.000000359 0.000001563 0.000001194 10 6 -0.000002322 0.000002133 0.000002399 11 6 -0.000002236 0.000001062 0.000001180 12 6 -0.000001426 -0.000000444 0.000000059 13 6 0.000000324 0.000000041 -0.000000027 14 6 0.000000769 -0.000001293 -0.000001042 15 6 0.000002439 -0.000000983 -0.000001285 16 6 0.000000271 -0.000001641 -0.000001351 17 6 -0.000000480 -0.000002676 -0.000001744 18 6 -0.000000160 -0.000001517 -0.000001004 19 6 -0.000000218 0.000001037 0.000000887 20 6 -0.000000194 -0.000000814 -0.000000545 21 6 -0.000000996 -0.000001299 -0.000000731 22 6 -0.000001074 -0.000000657 -0.000000251 23 6 -0.000000295 0.000000421 0.000000363 24 6 0.000000506 0.000000901 0.000000443 25 6 0.000000547 0.000000252 0.000000066 26 6 0.000000707 0.000000289 0.000000055 27 6 0.000001344 0.000001443 0.000000722 28 6 0.000001732 0.000001817 0.000000836 29 6 0.000001425 0.000001140 0.000000481 30 6 0.000000756 -0.000000005 -0.000000162 31 6 0.000000419 -0.000000391 -0.000000391 32 1 -0.000002958 0.000002972 0.000002885 33 1 -0.000002059 0.000000855 0.000001154 34 1 0.000000474 0.000000553 0.000000151 35 1 0.000000460 -0.000001889 -0.000001465 36 1 -0.000000905 -0.000003298 -0.000002134 37 1 -0.000001624 -0.000002144 -0.000001133 38 1 -0.000001666 -0.000001042 -0.000000320 39 1 0.000001142 0.000001714 0.000000960 40 1 0.000001193 0.000000595 0.000000146 41 1 0.000001641 0.000001978 0.000001047 42 1 0.000001742 0.000001455 0.000000630 43 1 0.000000477 -0.000000565 -0.000000516 44 1 -0.000001736 -0.000000993 -0.000000286 45 1 -0.000001725 -0.000000736 -0.000000066 46 1 0.000002785 -0.000000298 -0.000000918 47 1 0.000002818 -0.000001808 -0.000001973 48 1 0.000002778 -0.000000764 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 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 0.000000055 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 38 DE= -1.50D-11 DEPred=-3.08D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00257 0.00319 0.00455 0.00850 Eigenvalues --- 0.01006 0.01149 0.01350 0.01514 0.01629 Eigenvalues --- 0.01820 0.01905 0.02054 0.02068 0.02109 Eigenvalues --- 0.02127 0.02136 0.02168 0.02171 0.02179 Eigenvalues --- 0.02197 0.02199 0.02206 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02260 0.02408 Eigenvalues --- 0.02470 0.02488 0.03187 0.03268 0.04313 Eigenvalues --- 0.04510 0.04784 0.05234 0.05500 0.05546 Eigenvalues --- 0.05660 0.05920 0.06122 0.06575 0.07044 Eigenvalues --- 0.07289 0.08235 0.09016 0.09364 0.12622 Eigenvalues --- 0.14650 0.15486 0.15824 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16012 0.16043 0.16108 0.16674 0.18261 Eigenvalues --- 0.19365 0.20892 0.21034 0.22028 0.22176 Eigenvalues --- 0.22897 0.22937 0.23283 0.23495 0.23803 Eigenvalues --- 0.24097 0.24318 0.24748 0.24897 0.24974 Eigenvalues --- 0.25013 0.25095 0.25258 0.25883 0.26710 Eigenvalues --- 0.28236 0.28484 0.29034 0.30366 0.31295 Eigenvalues --- 0.32228 0.32655 0.33447 0.34422 0.34489 Eigenvalues --- 0.34590 0.34710 0.34891 0.35247 0.35298 Eigenvalues --- 0.35360 0.35382 0.35403 0.35431 0.35440 Eigenvalues --- 0.35670 0.35900 0.35957 0.35996 0.36396 Eigenvalues --- 0.39284 0.41088 0.41389 0.41726 0.42317 Eigenvalues --- 0.42912 0.43965 0.45376 0.46227 0.46346 Eigenvalues --- 0.46631 0.46840 0.46922 0.47250 0.47694 Eigenvalues --- 0.47829 0.47964 0.48844 0.51089 0.51626 Eigenvalues --- 0.52604 0.53140 0.54228 0.55499 0.58944 Eigenvalues --- 0.63918 0.64663 1.26024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.91953761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13050774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28636 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84139 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.574055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972921 6.691897 2 9 0 -2.042504 10.785543 2.824360 3 9 0 2.437565 9.519137 0.032425 4 8 0 1.047526 8.397432 4.476822 5 7 0 1.088602 11.135388 5.110541 6 7 0 2.078626 10.843470 5.978903 7 7 0 2.756044 12.416633 4.498237 8 7 0 -0.525809 7.362371 6.471546 9 7 0 3.815696 4.289726 11.927140 10 6 0 3.051708 11.639120 5.571742 11 6 0 1.512226 12.064744 4.232920 12 6 0 -0.149034 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367140 7.088602 3.437489 16 6 0 -1.515314 7.866029 5.789415 17 6 0 -2.201009 7.294508 8.052841 18 6 0 -0.885711 7.039722 7.759750 19 6 0 3.020126 4.760514 11.221751 20 6 0 0.115655 6.462883 8.663408 21 6 0 -0.086646 6.433763 10.050955 22 6 0 0.860689 5.874084 10.893467 23 6 0 2.039613 5.337475 10.355797 24 6 0 2.257452 5.370813 8.971697 25 6 0 1.301092 5.929635 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343380 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361943 10.624944 0.121472 30 6 0 -0.782145 10.938167 0.849585 31 6 0 -0.919450 10.450133 2.139851 32 1 0 4.009141 11.663314 6.073732 33 1 0 0.888003 12.447576 3.438006 34 1 0 0.883796 7.976154 5.342367 35 1 0 -2.247596 8.940678 4.114300 36 1 0 -2.738601 7.100019 8.970177 37 1 0 -0.983339 6.870301 10.480071 38 1 0 0.701978 5.856555 11.966865 39 1 0 3.172395 4.956711 8.560377 40 1 0 1.461706 5.952109 7.064898 41 1 0 1.964095 8.734180 2.460254 42 1 0 0.507703 10.988510 -0.889986 43 1 0 -1.569454 11.556178 0.430746 44 1 0 -0.968716 11.062316 4.851977 45 1 0 -0.299207 10.072563 6.164123 46 1 0 -0.480889 6.483536 3.640663 47 1 0 -2.257133 6.472960 3.592365 48 1 0 -1.339856 7.401340 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240518 4.789894 0.000000 5 N 5.402612 3.892665 5.497202 2.810639 0.000000 6 N 5.873940 5.190203 6.102728 3.050003 1.348857 7 N 7.592631 5.337451 5.332952 4.367318 2.190175 8 N 2.554329 5.226896 7.409151 2.743295 4.323693 9 N 9.347558 12.624372 13.066378 8.946690 10.038235 10 C 7.160589 5.850445 5.962846 3.965367 2.078519 11 C 6.566299 4.031935 4.998052 3.704674 1.346617 12 C 4.052631 3.011242 5.787040 2.423315 1.439971 13 C 4.016560 2.880977 4.877991 1.402378 2.472749 14 C 2.852113 2.984951 5.901581 2.439510 3.829681 15 C 3.745306 3.807810 5.654886 2.936641 5.020582 16 C 1.737580 4.194406 7.176416 2.928044 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850729 18 C 2.542776 6.302969 8.769448 4.044552 5.262195 19 C 8.187576 11.508579 12.173122 7.912800 9.039729 20 C 3.981365 7.578755 9.445942 4.705143 5.949940 21 C 4.703011 8.659507 10.782491 6.017750 6.920562 22 C 6.077384 9.882381 11.564393 6.897502 7.821477 23 C 6.762400 10.152225 11.145253 6.701487 7.876099 24 C 6.290489 9.251956 9.856552 5.552320 7.035984 25 C 4.973135 7.936509 8.936843 4.422031 6.025534 26 C 5.250404 2.378007 3.626311 2.353176 2.973480 27 C 6.422946 3.628575 2.350430 2.641041 3.578217 28 C 7.600877 4.085240 1.343368 4.027731 4.584562 29 C 7.841009 3.621154 2.353497 4.939727 5.067484 30 C 6.915759 2.347666 3.612191 4.791646 4.657718 31 C 5.583095 1.357314 4.071554 3.680218 3.650595 32 H 7.942114 6.924688 6.600358 4.689058 3.120255 33 H 6.760034 3.424440 4.751303 4.184286 2.135287 34 H 4.108078 4.774543 5.743734 0.976449 3.174342 35 H 2.853261 2.260428 6.240757 3.359221 4.115758 36 H 2.453349 7.199910 10.607932 6.017332 6.769673 37 H 4.429222 8.663767 11.308060 6.518861 7.163502 38 H 6.780964 10.743021 12.603873 7.916831 8.661682 39 H 7.116277 9.699090 9.699570 5.747091 7.376965 40 H 4.908822 7.322823 7.945543 3.584590 5.552036 41 H 6.564429 4.515917 2.595127 2.240545 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030368 43 H 7.353747 2.558719 4.512692 5.761683 5.398408 44 H 4.128040 2.311029 6.100183 3.362675 2.074790 45 H 3.458510 3.834246 6.737501 2.732533 2.040991 46 H 4.225581 4.648899 5.545415 2.588091 5.124800 47 H 3.521837 4.385690 6.632688 3.925128 5.936079 48 H 4.644708 3.483512 4.930927 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375367 6.341142 0.000000 9 N 9.019451 11.061559 7.619273 0.000000 10 C 1.321260 1.358072 5.647908 9.746197 0.000000 11 C 2.204717 1.319584 5.592616 11.178457 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273619 4.331230 2.941167 9.944822 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820098 3.160426 10.332941 6.692419 16 C 4.670917 6.373353 1.303110 8.881513 5.928009 17 C 5.933938 7.965158 2.304645 7.761420 7.254140 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085557 10.192720 6.473621 1.162818 8.901619 20 C 5.499942 7.730940 2.454549 5.391183 6.706134 21 C 6.380872 8.643396 3.723888 4.831690 7.550388 22 C 7.094442 9.343248 4.867315 3.508666 8.145978 23 C 7.033826 9.216223 5.076317 2.592560 7.976355 24 C 6.240094 8.360862 4.238349 3.511626 7.175110 25 C 5.423059 7.579033 2.857527 4.834713 6.499663 26 C 3.993685 4.247016 4.401536 11.272728 4.574382 27 C 4.331000 4.251177 5.169164 11.432374 4.625705 28 C 5.405809 4.795039 6.524593 12.744364 5.455663 29 C 6.107721 5.300749 7.194160 13.836084 6.161886 30 C 5.873915 5.293137 6.667719 13.713283 6.122788 31 C 4.886869 4.789401 5.334118 12.496529 5.381604 32 H 2.099530 2.149402 6.262758 9.416454 1.081321 33 H 3.232165 2.148167 6.087737 12.132077 3.144527 34 H 3.170851 4.892414 1.907555 8.095988 4.262602 35 H 5.080705 6.104595 3.318466 10.928648 6.122774 36 H 6.794617 8.857525 3.347899 7.720116 8.104349 37 H 6.739600 8.973691 4.064448 5.637740 7.944491 38 H 7.913290 10.150577 5.828676 3.485939 8.936267 39 H 6.520297 8.504397 4.881303 3.491962 7.321277 40 H 5.048305 7.074823 2.508210 5.652096 6.090953 41 H 4.104036 4.282641 4.916498 10.620901 4.393511 42 H 7.047728 6.010617 8.270985 14.835607 6.974897 43 H 6.678210 5.999566 7.427549 14.627654 6.913166 44 H 3.256401 3.979089 4.063098 10.900298 4.124873 45 H 2.506530 4.195760 2.736969 9.142538 3.746151 46 H 5.570234 6.812841 2.964501 9.588490 6.541281 47 H 6.602706 7.828141 3.475373 10.541074 7.667525 48 H 6.034202 6.809736 4.161720 11.278794 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952298 2.506307 1.501619 2.481513 17 C 7.150878 4.730082 4.783747 3.914677 4.694594 18 C 6.590863 4.327565 4.230882 3.663403 4.349265 19 C 10.221023 8.882977 8.861730 8.894290 9.233788 20 C 7.277395 5.294034 5.231031 4.918119 5.468129 21 C 8.253113 6.317520 6.466842 6.131351 6.768044 22 C 9.116560 7.394229 7.528694 7.325894 7.875905 23 C 9.111746 7.595108 7.563949 7.518566 7.907933 24 C 8.235295 6.768340 6.540723 6.572193 6.834905 25 C 7.275254 5.577294 5.290910 5.211967 5.527395 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525725 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686673 3.803838 4.786863 4.705520 29 C 4.505572 5.043331 4.345421 5.136837 5.146981 30 C 4.240314 4.364081 3.843954 4.426715 4.675320 31 C 3.591789 3.091887 2.557151 3.118660 3.631002 32 H 3.127990 4.446417 5.156199 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809977 5.814144 34 H 4.282799 2.642694 1.921561 2.497050 3.079452 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072151 5.684331 5.842790 4.953398 5.700147 37 H 8.499234 6.460297 6.755594 6.299393 7.056410 38 H 9.950478 8.249563 8.489067 8.260851 8.862812 39 H 8.485704 7.238752 6.889364 7.048738 7.169122 40 H 6.736984 5.109280 4.582960 4.582311 4.738362 41 H 3.799893 3.793032 2.719514 3.876426 3.841880 42 H 5.330245 6.088013 5.429666 6.191297 6.119751 43 H 4.920561 5.047145 4.693797 5.099734 5.388939 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955935 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219640 6.713637 27 C 4.871668 7.220418 6.527386 10.446381 7.324445 28 C 6.132547 8.521000 7.886758 11.780871 8.709600 29 C 6.577331 8.975920 8.529581 12.832524 9.505161 30 C 5.863232 8.196116 7.934669 12.657112 9.049312 31 C 4.511315 6.823768 6.573834 11.418097 7.715335 32 H 6.709680 7.846611 6.941169 8.667693 6.993578 33 H 5.682924 7.575804 7.146217 11.145562 7.982349 34 H 2.442890 4.162611 3.138758 7.033591 3.729523 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678278 6.859638 42 H 7.645710 10.047732 9.610019 13.848985 10.578390 43 H 6.506571 8.755400 8.635982 13.553269 9.826392 44 H 3.375471 5.095140 4.964201 9.808037 6.071050 45 H 2.547177 3.860271 3.476800 8.050804 4.410025 46 H 2.756530 4.804560 4.176135 8.526360 5.058088 47 H 2.705174 4.535850 4.423699 9.433423 5.598723 48 H 3.435112 5.728541 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963627 7.864575 6.662480 27 C 8.640947 9.537847 9.292106 8.082244 7.010790 28 C 10.027324 10.922804 10.652761 9.422823 8.377762 29 C 10.787116 11.783688 11.641019 10.465435 9.337210 30 C 10.268329 11.367647 11.388509 10.305498 9.085039 31 C 8.911249 10.036678 10.119145 9.086601 7.831771 32 H 7.742220 8.164421 7.888685 7.145781 6.668391 33 H 8.991495 9.939589 9.986770 9.087227 8.046040 34 H 5.048914 5.935819 5.782129 4.674053 3.489232 35 H 6.796926 8.063656 8.385674 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973112 8.595517 7.334656 6.366738 42 H 11.866051 12.850359 12.678666 11.483594 10.378626 43 H 10.999377 12.151556 12.255785 11.218369 9.964486 44 H 7.016475 8.170928 8.492107 7.731330 6.503125 45 H 5.328556 6.429563 6.742497 6.043627 4.859912 46 H 6.422597 7.400975 7.263567 6.095620 4.868589 47 H 6.813658 7.961505 8.092921 7.108686 5.797738 48 H 7.822454 8.914987 8.895383 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547454 5.460633 6.260297 7.057596 7.125585 33 H 3.000162 3.427924 3.797840 3.820749 3.430398 34 H 3.193587 3.610130 4.997297 5.877599 5.633291 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274263 9.082171 10.454837 11.099897 10.456303 38 H 9.984005 10.556222 11.941820 12.773664 12.313379 39 H 8.093607 8.125634 9.411450 10.547162 10.529602 40 H 5.852834 6.089159 7.434673 8.441329 8.278028 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933521 4.008661 45 H 3.452445 4.467317 5.684740 6.103759 5.406183 46 H 3.330108 3.688420 4.793549 5.499667 5.265417 47 H 4.012442 4.753061 5.687582 6.012124 5.443943 48 H 2.666550 3.209199 3.973682 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990296 4.159762 0.000000 34 H 4.430392 4.888539 4.860064 0.000000 35 H 2.817955 7.099217 4.752651 3.499154 0.000000 36 H 7.822143 8.645523 8.506088 5.200998 5.216192 37 H 9.076263 8.204490 9.175979 5.577195 6.812331 38 H 10.968144 8.909814 10.780426 6.957710 8.937258 39 H 9.388505 7.201532 9.357894 4.970946 8.063243 40 H 7.082246 6.331642 7.461539 2.719899 5.603257 41 H 3.370755 5.081265 3.987892 3.169894 4.529553 42 H 3.392128 7.823605 4.583123 6.932385 6.068622 43 H 2.137027 7.935710 3.984633 6.554314 4.568291 44 H 2.780795 5.160712 2.713976 3.632724 2.584773 45 H 4.089257 4.593530 3.805505 2.543562 3.046171 46 H 4.263645 7.273946 6.122476 2.643118 3.063190 47 H 4.440394 8.506653 6.753647 3.897119 2.522328 48 H 3.087823 7.768081 5.614741 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745220 10.012458 7.276040 5.403245 42 H 11.085200 12.184459 13.844613 11.523564 9.463384 43 H 9.702893 11.103599 13.066260 11.494738 9.198124 44 H 5.982629 7.017738 8.972892 8.257084 6.076033 45 H 4.760315 5.417557 7.242162 6.630686 4.570596 46 H 5.820742 6.868737 8.433144 6.315161 3.972590 47 H 5.435612 7.015763 8.903288 7.513982 5.114639 48 H 6.733550 8.114913 9.912822 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929200 4.489106 0.000000 45 H 4.542296 7.158947 6.056918 1.774706 0.000000 46 H 3.526572 6.465206 6.100839 4.761354 4.391124 47 H 4.920727 6.937289 6.025599 4.930399 4.837825 48 H 3.563346 5.200213 4.599527 4.427170 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921265444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377525627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000021 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000327 -0.000003077 -0.000002107 2 9 -0.000000259 -0.000001489 -0.000000952 3 9 0.000002426 0.000002879 0.000001463 4 8 0.000000713 0.000000706 0.000000362 5 7 -0.000001654 0.000000544 0.000000930 6 7 -0.000002401 0.000001266 0.000001656 7 7 -0.000002590 0.000002093 0.000001975 8 7 0.000000472 -0.000000931 -0.000000751 9 7 -0.000000316 0.000001578 0.000001224 10 6 -0.000003013 0.000002357 0.000002235 11 6 -0.000002215 0.000001543 0.000001693 12 6 -0.000001341 -0.000000240 0.000000137 13 6 0.000000221 -0.000000175 -0.000000183 14 6 0.000000781 -0.000001211 -0.000001121 15 6 0.000002395 -0.000000980 -0.000001323 16 6 0.000000364 -0.000001580 -0.000001172 17 6 -0.000000606 -0.000002701 -0.000001814 18 6 -0.000000128 -0.000001438 -0.000001080 19 6 -0.000000389 0.000001113 0.000000753 20 6 -0.000000213 -0.000000884 -0.000000538 21 6 -0.000001008 -0.000001279 -0.000000616 22 6 -0.000001003 -0.000000729 -0.000000217 23 6 -0.000000244 0.000000395 0.000000365 24 6 0.000000586 0.000000858 0.000000564 25 6 0.000000597 0.000000222 0.000000009 26 6 0.000000620 0.000000376 0.000000042 27 6 0.000001402 0.000001422 0.000000666 28 6 0.000001816 0.000001788 0.000000871 29 6 0.000001403 0.000001142 0.000000450 30 6 0.000000715 0.000000039 -0.000000154 31 6 0.000000342 -0.000000334 -0.000000317 32 1 -0.000003021 0.000002924 0.000002831 33 1 -0.000002076 0.000000885 0.000001139 34 1 0.000000564 0.000000414 0.000000313 35 1 0.000000477 -0.000001877 -0.000001456 36 1 -0.000000915 -0.000003306 -0.000002132 37 1 -0.000001630 -0.000002136 -0.000001140 38 1 -0.000001677 -0.000001033 -0.000000345 39 1 0.000001114 0.000001758 0.000000956 40 1 0.000001200 0.000000635 0.000000120 41 1 0.000001612 0.000001980 0.000000999 42 1 0.000001749 0.000001467 0.000000589 43 1 0.000000487 -0.000000551 -0.000000515 44 1 -0.000001776 -0.000000940 -0.000000255 45 1 -0.000001720 -0.000000662 -0.000000034 46 1 0.000002826 -0.000000318 -0.000000902 47 1 0.000002865 -0.000001758 -0.000001981 48 1 0.000002775 -0.000000754 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001413 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 0.000000051 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 39 DE= -3.14D-11 DEPred=-7.57D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00278 0.00323 0.00432 0.00851 Eigenvalues --- 0.01002 0.01149 0.01347 0.01482 0.01629 Eigenvalues --- 0.01820 0.01905 0.02053 0.02068 0.02082 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02178 Eigenvalues --- 0.02196 0.02199 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02260 0.02406 Eigenvalues --- 0.02472 0.02488 0.03179 0.03276 0.04241 Eigenvalues --- 0.04508 0.04781 0.05238 0.05492 0.05540 Eigenvalues --- 0.05660 0.05914 0.06092 0.06572 0.07042 Eigenvalues --- 0.07287 0.08234 0.09012 0.09313 0.12601 Eigenvalues --- 0.14733 0.15445 0.15815 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16011 0.16041 0.16108 0.16733 0.18254 Eigenvalues --- 0.19313 0.20905 0.21047 0.22027 0.22160 Eigenvalues --- 0.22892 0.22926 0.23257 0.23500 0.23800 Eigenvalues --- 0.24117 0.24314 0.24748 0.24911 0.24972 Eigenvalues --- 0.25013 0.25102 0.25258 0.25883 0.26823 Eigenvalues --- 0.28179 0.28491 0.29022 0.30359 0.31416 Eigenvalues --- 0.32192 0.32652 0.33452 0.34424 0.34489 Eigenvalues --- 0.34586 0.34700 0.34883 0.35256 0.35306 Eigenvalues --- 0.35360 0.35383 0.35402 0.35429 0.35440 Eigenvalues --- 0.35668 0.35900 0.35956 0.36000 0.36397 Eigenvalues --- 0.39313 0.41088 0.41427 0.41734 0.42315 Eigenvalues --- 0.42911 0.43969 0.45376 0.46190 0.46355 Eigenvalues --- 0.46630 0.46841 0.46927 0.47228 0.47689 Eigenvalues --- 0.47831 0.47965 0.48794 0.51010 0.51702 Eigenvalues --- 0.52589 0.53138 0.54249 0.55514 0.58957 Eigenvalues --- 0.63895 0.64905 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.77078108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41976387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 -0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99112 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11762 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84139 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.709185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972883 6.691883 2 9 0 -2.042498 10.785557 2.824374 3 9 0 2.437553 9.519135 0.032418 4 8 0 1.047522 8.397418 4.476814 5 7 0 1.088616 11.135374 5.110542 6 7 0 2.078643 10.843447 5.978897 7 7 0 2.756061 12.416612 4.498232 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289774 11.927156 10 6 0 3.051727 11.639093 5.571733 11 6 0 1.512238 12.064734 4.232924 12 6 0 -0.149024 10.399695 5.133797 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387740 8.311802 4.361174 15 6 0 -1.367154 7.088610 3.437481 16 6 0 -1.515318 7.866023 5.789412 17 6 0 -2.201022 7.294471 8.052827 18 6 0 -0.885718 7.039710 7.759745 19 6 0 3.020133 4.760551 11.221763 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086658 6.433754 10.050953 22 6 0 0.860680 5.874087 10.893469 23 6 0 2.039616 5.337498 10.355804 24 6 0 2.257464 5.370845 8.971706 25 6 0 1.301101 5.929654 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014959 28 6 0 1.327447 9.829057 0.722527 29 6 0 0.361939 10.624956 0.121477 30 6 0 -0.782144 10.938183 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009164 11.663279 6.073715 33 1 0 0.888012 12.447573 3.438016 34 1 0 0.883795 7.976144 5.342363 35 1 0 -2.247598 8.940687 4.114305 36 1 0 -2.738618 7.099967 8.970158 37 1 0 -0.983361 6.870277 10.480064 38 1 0 0.701963 5.856552 11.966866 39 1 0 3.172416 4.956759 8.560390 40 1 0 1.461721 5.952136 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507698 10.988526 -0.889980 43 1 0 -1.569451 11.556201 0.430762 44 1 0 -0.968704 11.062313 4.851988 45 1 0 -0.299193 10.072552 6.164127 46 1 0 -0.480906 6.483538 3.640648 47 1 0 -2.257150 6.472971 3.592357 48 1 0 -1.339874 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402643 3.892661 5.497200 2.810641 0.000000 6 N 5.873973 5.190199 6.102723 3.050003 1.348857 7 N 7.592662 5.337444 5.332947 4.367320 2.190175 8 N 2.554329 5.226891 7.409152 2.743292 4.323683 9 N 9.347558 12.624357 13.066381 8.946685 10.038201 10 C 7.160621 5.850439 5.962839 3.965368 2.078518 11 C 6.566328 4.031929 4.998053 3.704679 1.346617 12 C 4.052659 3.011240 5.787041 2.423316 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901581 2.439509 3.829681 15 C 3.745290 3.807808 5.654884 2.936640 5.020582 16 C 1.737581 4.194406 7.176417 2.928045 4.234382 17 C 1.716066 6.288842 9.528509 4.955542 5.850752 18 C 2.542776 6.302967 8.769451 4.044555 5.262199 19 C 8.187575 11.508565 12.173125 7.912796 9.039699 20 C 3.981365 7.578749 9.445946 4.705143 5.949932 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152214 11.145257 6.701484 7.876074 24 C 6.290490 9.251944 9.856552 5.552311 7.035950 25 C 4.973135 7.936500 8.936843 4.422023 6.025507 26 C 5.250412 2.378007 3.626311 2.353176 2.973478 27 C 6.422951 3.628575 2.350430 2.641042 3.578216 28 C 7.600882 4.085240 1.343368 4.027732 4.584559 29 C 7.841015 3.621154 2.353497 4.939728 5.067480 30 C 6.915766 2.347666 3.612191 4.791647 4.657713 31 C 5.583104 1.357314 4.071554 3.680218 3.650591 32 H 7.942148 6.924682 6.600347 4.689057 3.120254 33 H 6.760059 3.424433 4.751308 4.184292 2.135287 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260427 6.240757 3.359221 4.115757 36 H 2.453349 7.199918 10.607937 6.017340 6.769702 37 H 4.429220 8.663763 11.308069 6.518869 7.163513 38 H 6.780964 10.743012 12.603882 7.916835 8.661677 39 H 7.116278 9.699077 9.699568 5.747078 7.376921 40 H 4.908823 7.322814 7.945539 3.584575 5.552000 41 H 6.564433 4.515917 2.595127 2.240546 3.681891 42 H 8.880133 4.510113 2.595046 5.983956 6.030364 43 H 7.353755 2.558719 4.512693 5.761683 5.398403 44 H 4.128068 2.311028 6.100184 3.362676 2.074789 45 H 3.458546 3.834246 6.737500 2.732534 2.040991 46 H 4.225565 4.648896 5.545411 2.588089 5.124799 47 H 3.521809 4.385689 6.632686 3.925126 5.936079 48 H 4.644693 3.483510 4.930925 3.323392 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341134 0.000000 9 N 9.019412 11.061521 7.619272 0.000000 10 C 1.321260 1.358072 5.647900 9.746156 0.000000 11 C 2.204717 1.319584 5.592608 11.178424 2.084132 12 C 2.423553 3.593246 3.340189 9.959917 3.460159 13 C 3.273618 4.331230 2.941162 9.944813 4.230186 14 C 4.587164 5.834325 2.469415 10.024801 5.678485 15 C 5.694832 6.820096 3.160437 10.332962 6.692417 16 C 4.670922 6.373358 1.303110 8.881513 5.928014 17 C 5.933966 7.965184 2.304646 7.761420 7.254168 18 C 5.140746 7.267124 1.375900 6.858050 6.437794 19 C 8.085523 10.192688 6.473620 1.162818 8.901583 20 C 5.499935 7.730935 2.454549 5.391183 6.706128 21 C 6.380875 8.643400 3.723888 4.831690 7.550393 22 C 7.094434 9.343242 4.867315 3.508665 8.145972 23 C 7.033798 9.216198 5.076317 2.592560 7.976328 24 C 6.240053 8.360826 4.238350 3.511626 7.175069 25 C 5.423026 7.579005 2.857528 4.834713 6.499631 26 C 3.993682 4.247011 4.401533 11.272721 4.574377 27 C 4.330996 4.251173 5.169164 11.432372 4.625699 28 C 5.405803 4.795032 6.524593 12.744363 5.455655 29 C 6.107714 5.300739 7.194159 13.836079 6.161877 30 C 5.873909 5.293127 6.667717 13.713275 6.122779 31 C 4.886864 4.789393 5.334115 12.496519 5.381597 32 H 2.099530 2.149401 6.262750 9.416409 1.081321 33 H 3.232166 2.148167 6.087729 12.132047 3.144527 34 H 3.170846 4.892412 1.907553 8.095982 4.262597 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794652 8.857558 3.347899 7.720115 8.104385 37 H 6.739619 8.973708 4.064446 5.637740 7.944512 38 H 7.913289 10.150576 5.828676 3.485938 8.936269 39 H 6.520241 8.504345 4.881304 3.491963 7.321218 40 H 5.048260 7.074785 2.508212 5.652096 6.090909 41 H 4.104034 4.282641 4.916499 10.620902 4.393508 42 H 7.047721 6.010606 8.270985 14.835604 6.974887 43 H 6.678204 5.999556 7.427547 14.627643 6.913157 44 H 3.256401 3.979088 4.063087 10.900269 4.124872 45 H 2.506530 4.195760 2.736956 9.142506 3.746151 46 H 5.570234 6.812839 2.964516 9.588518 6.541279 47 H 6.602706 7.828139 3.475386 10.541100 7.667524 48 H 6.034201 6.809732 4.161730 11.278816 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481513 17 C 7.150900 4.730101 4.783755 3.914677 4.694586 18 C 6.590867 4.327565 4.230883 3.663404 4.349269 19 C 10.220993 8.882952 8.861721 8.894291 9.233808 20 C 7.277388 5.294025 5.231029 4.918120 5.468140 21 C 8.253112 6.317516 6.466842 6.131351 6.768052 22 C 9.116551 7.394218 7.528692 7.325895 7.875917 23 C 9.111723 7.595087 7.563942 7.518567 7.907950 24 C 8.235264 6.768313 6.540713 6.572195 6.834927 25 C 7.275230 5.577271 5.290901 5.211969 5.527414 26 C 3.188175 2.501648 1.520205 2.534989 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165968 4.686673 3.803839 4.786863 4.705518 29 C 4.505568 5.043330 4.345421 5.136836 5.146979 30 C 4.240308 4.364080 3.843954 4.426715 4.675318 31 C 3.591784 3.091886 2.557151 3.118659 3.631001 32 H 3.127989 4.446416 5.156197 6.579648 7.535391 33 H 1.080788 2.853931 3.505575 4.809976 5.814143 34 H 4.282798 2.642690 1.921561 2.497053 3.079459 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684353 5.842799 4.953398 5.700137 37 H 8.499245 6.460301 6.755597 6.299392 7.056412 38 H 9.950474 8.249555 8.489066 8.260851 8.862822 39 H 8.485662 7.238719 6.889350 7.048741 7.169148 40 H 6.736952 5.109252 4.582948 4.582315 4.738386 41 H 3.799898 3.793033 2.719515 3.876425 3.841878 42 H 5.330240 6.088012 5.429666 6.191296 6.119749 43 H 4.920553 5.047143 4.693797 5.099734 5.388938 44 H 2.746481 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955935 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219634 6.713636 27 C 4.871668 7.220424 6.527389 10.446380 7.324447 28 C 6.132548 8.521005 7.886761 11.780870 8.709602 29 C 6.577332 8.975924 8.529582 12.832521 9.505161 30 C 5.863233 8.196121 7.934670 12.657105 9.049310 31 C 4.511316 6.823773 6.573834 11.418088 7.715332 32 H 6.709685 7.846641 6.941177 8.667654 6.993573 33 H 5.682927 7.575822 7.146218 11.145535 7.982341 34 H 2.442893 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678279 6.859642 42 H 7.645711 10.047736 9.610020 13.848982 10.578391 43 H 6.506572 8.755404 8.635981 13.553259 9.826389 44 H 3.375473 5.095156 4.964199 9.808010 6.071039 45 H 2.547183 3.860295 3.476800 8.050774 4.410013 46 H 2.756531 4.804554 4.176142 8.526386 5.058104 47 H 2.705173 4.535836 4.423702 9.433448 5.598735 48 H 3.435112 5.728534 5.400642 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864568 6.662474 27 C 8.640952 9.537850 9.292106 8.082241 7.010787 28 C 10.027328 10.922807 10.652761 9.422820 8.377760 29 C 10.787118 11.783688 11.641017 10.465432 9.337207 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911247 10.036674 10.119137 9.086593 7.831765 32 H 7.742228 8.164418 7.888656 7.145735 6.668357 33 H 8.991492 9.939580 9.986748 9.087200 8.046019 34 H 5.048918 5.935820 5.782125 4.674044 3.489224 35 H 6.796923 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595519 7.334655 6.366736 42 H 11.866053 12.850360 12.678665 11.483591 10.378624 43 H 10.999373 12.151551 12.255778 11.218361 9.964480 44 H 7.016466 8.170914 8.492084 7.731303 6.503103 45 H 5.328550 6.429548 6.742472 6.043596 4.859885 46 H 6.422610 7.400993 7.263591 6.095649 4.868614 47 H 6.813665 7.961517 8.092942 7.108714 5.797763 48 H 7.822462 8.914999 8.895401 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460626 6.260287 7.057585 7.125575 33 H 3.000163 3.427929 3.797843 3.820748 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272190 8.295808 9.591884 10.016894 9.192564 37 H 8.274266 9.082178 10.454843 11.099900 10.456303 38 H 9.984005 10.556227 11.941825 12.773665 12.313376 39 H 8.093597 8.125627 9.411445 10.547156 10.529593 40 H 5.852826 6.089152 7.434668 8.441324 8.278022 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956234 4.883204 4.933521 4.008661 45 H 3.452445 4.467317 5.684740 6.103758 5.406182 46 H 3.330105 3.688416 4.793545 5.499663 5.265414 47 H 4.012441 4.753059 5.687580 6.012122 5.443942 48 H 2.666548 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421692 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888534 4.860064 0.000000 35 H 2.817955 7.099215 4.752648 3.499155 0.000000 36 H 7.822150 8.645563 8.506111 5.201006 5.216192 37 H 9.076262 8.204516 9.175985 5.577203 6.812326 38 H 10.968140 8.909819 10.780419 6.957713 8.937254 39 H 9.388494 7.201465 9.357858 4.970933 8.063244 40 H 7.082238 6.331593 7.461512 2.719882 5.603259 41 H 3.370755 5.081260 3.987900 3.169896 4.529553 42 H 3.392128 7.823592 4.583122 6.932387 6.068622 43 H 2.137027 7.935699 3.984626 6.554315 4.568292 44 H 2.780794 5.160711 2.713974 3.632721 2.584771 45 H 4.089256 4.593530 3.805504 2.543557 3.046173 46 H 4.263642 7.273943 6.122476 2.643126 3.063190 47 H 4.440393 8.506651 6.753646 3.897125 2.522329 48 H 3.087821 7.768077 5.614739 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745231 10.012467 7.276034 5.403237 42 H 11.085205 12.184463 13.844615 11.523559 9.463380 43 H 9.702900 11.103597 13.066254 11.494728 9.198119 44 H 5.982651 7.017736 8.972879 8.257052 6.076008 45 H 4.760343 5.417561 7.242151 6.630647 4.570563 46 H 5.820732 6.868744 8.433160 6.315194 3.972620 47 H 5.435594 7.015761 8.903298 7.514016 5.114670 48 H 6.733540 8.114915 9.912832 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929199 4.489105 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526568 6.465203 6.100837 4.761352 4.391126 47 H 4.920725 6.937288 6.025599 4.930398 4.837828 48 H 3.563345 5.200212 4.599525 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922653690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378913821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1323 702. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000003022 -0.000002157 2 9 -0.000000370 -0.000001411 -0.000000955 3 9 0.000002400 0.000002904 0.000001479 4 8 0.000000668 0.000000898 0.000000383 5 7 -0.000002265 0.000000819 0.000000986 6 7 -0.000002132 0.000001374 0.000001412 7 7 -0.000002831 0.000002299 0.000002466 8 7 0.000000297 -0.000000872 -0.000000883 9 7 -0.000000317 0.000001547 0.000001230 10 6 -0.000002387 0.000002247 0.000002313 11 6 -0.000002135 0.000001072 0.000001275 12 6 -0.000001410 -0.000000401 0.000000092 13 6 0.000000265 -0.000000034 -0.000000108 14 6 0.000000779 -0.000001253 -0.000000991 15 6 0.000002406 -0.000001036 -0.000001328 16 6 0.000000257 -0.000001602 -0.000001348 17 6 -0.000000549 -0.000002617 -0.000001750 18 6 -0.000000149 -0.000001577 -0.000000916 19 6 -0.000000428 0.000001151 0.000000705 20 6 -0.000000151 -0.000000833 -0.000000573 21 6 -0.000000983 -0.000001329 -0.000000648 22 6 -0.000000931 -0.000000716 -0.000000272 23 6 -0.000000234 0.000000384 0.000000415 24 6 0.000000500 0.000000879 0.000000592 25 6 0.000000618 0.000000240 0.000000065 26 6 0.000000741 0.000000281 0.000000059 27 6 0.000001300 0.000001463 0.000000723 28 6 0.000001752 0.000001800 0.000000872 29 6 0.000001457 0.000001125 0.000000455 30 6 0.000000737 0.000000023 -0.000000194 31 6 0.000000470 -0.000000446 -0.000000334 32 1 -0.000002997 0.000002970 0.000002873 33 1 -0.000002066 0.000000849 0.000001168 34 1 0.000000521 0.000000522 0.000000191 35 1 0.000000479 -0.000001920 -0.000001447 36 1 -0.000000910 -0.000003305 -0.000002114 37 1 -0.000001640 -0.000002131 -0.000001135 38 1 -0.000001673 -0.000001034 -0.000000361 39 1 0.000001100 0.000001731 0.000000960 40 1 0.000001175 0.000000597 0.000000139 41 1 0.000001624 0.000002000 0.000001028 42 1 0.000001742 0.000001459 0.000000621 43 1 0.000000464 -0.000000552 -0.000000522 44 1 -0.000001746 -0.000000986 -0.000000258 45 1 -0.000001724 -0.000000679 -0.000000072 46 1 0.000002777 -0.000000301 -0.000000930 47 1 0.000002845 -0.000001796 -0.000001992 48 1 0.000002782 -0.000000782 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001411 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 0.000000049 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 40 DE= 4.96D-11 DEPred=-8.71D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00264 0.00319 0.00450 0.00853 Eigenvalues --- 0.01004 0.01142 0.01350 0.01512 0.01629 Eigenvalues --- 0.01821 0.01906 0.02054 0.02068 0.02094 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02179 Eigenvalues --- 0.02196 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02262 0.02410 Eigenvalues --- 0.02470 0.02488 0.03187 0.03279 0.04328 Eigenvalues --- 0.04506 0.04778 0.05239 0.05494 0.05540 Eigenvalues --- 0.05660 0.05926 0.06131 0.06591 0.07001 Eigenvalues --- 0.07291 0.08236 0.09035 0.09341 0.12615 Eigenvalues --- 0.14685 0.15466 0.15819 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16011 0.16041 0.16109 0.16703 0.18257 Eigenvalues --- 0.19326 0.20945 0.21052 0.22029 0.22173 Eigenvalues --- 0.22869 0.22932 0.23269 0.23505 0.23801 Eigenvalues --- 0.24101 0.24287 0.24736 0.24903 0.24972 Eigenvalues --- 0.25013 0.25102 0.25264 0.25883 0.26786 Eigenvalues --- 0.28196 0.28476 0.29045 0.30364 0.31380 Eigenvalues --- 0.32214 0.32678 0.33467 0.34425 0.34489 Eigenvalues --- 0.34601 0.34705 0.34886 0.35258 0.35306 Eigenvalues --- 0.35360 0.35381 0.35402 0.35429 0.35441 Eigenvalues --- 0.35667 0.35901 0.35958 0.36001 0.36410 Eigenvalues --- 0.39346 0.41127 0.41339 0.41743 0.42316 Eigenvalues --- 0.42897 0.43985 0.45376 0.46168 0.46337 Eigenvalues --- 0.46634 0.46844 0.46924 0.47236 0.47687 Eigenvalues --- 0.47834 0.47977 0.48767 0.51067 0.51601 Eigenvalues --- 0.52603 0.53163 0.54245 0.55529 0.58964 Eigenvalues --- 0.63889 0.64901 1.26019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.71071078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21385022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03478 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.902628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996286 7.972929 6.691899 2 9 0 -2.042504 10.785539 2.824358 3 9 0 2.437569 9.519140 0.032428 4 8 0 1.047527 8.397433 4.476823 5 7 0 1.088599 11.135392 5.110539 6 7 0 2.078625 10.843477 5.978900 7 7 0 2.756037 12.416641 4.498233 8 7 0 -0.525809 7.362369 6.471547 9 7 0 3.815692 4.289716 11.927138 10 6 0 3.051705 11.639130 5.571739 11 6 0 1.512220 12.064749 4.232918 12 6 0 -0.149035 10.399703 5.133792 13 6 0 -0.089733 9.166108 4.189699 14 6 0 -1.387735 8.311798 4.361174 15 6 0 -1.367136 7.088600 3.437490 16 6 0 -1.515313 7.866030 5.789416 17 6 0 -2.201007 7.294515 8.052843 18 6 0 -0.885710 7.039724 7.759751 19 6 0 3.020123 4.760506 11.221750 20 6 0 0.115655 6.462882 8.663408 21 6 0 -0.086643 6.433767 10.050956 22 6 0 0.860691 5.874085 10.893467 23 6 0 2.039611 5.337469 10.355796 24 6 0 2.257448 5.370803 8.971696 25 6 0 1.301089 5.929627 8.137427 26 6 0 0.045830 9.650210 2.755025 27 6 0 1.187297 9.343380 2.014964 28 6 0 1.327457 9.829055 0.722530 29 6 0 0.361944 10.624943 0.121472 30 6 0 -0.782144 10.938165 0.849585 31 6 0 -0.919450 10.450131 2.139851 32 1 0 4.009138 11.663326 6.073727 33 1 0 0.887995 12.447579 3.438005 34 1 0 0.883798 7.976154 5.342368 35 1 0 -2.247595 8.940676 4.114299 36 1 0 -2.738599 7.100029 8.970181 37 1 0 -0.983333 6.870310 10.480073 38 1 0 0.701983 5.856560 11.966865 39 1 0 3.172387 4.956695 8.560374 40 1 0 1.461700 5.952098 7.064896 41 1 0 1.964098 8.734182 2.460256 42 1 0 0.507705 10.988509 -0.889986 43 1 0 -1.569454 11.556174 0.430744 44 1 0 -0.968719 11.062314 4.851977 45 1 0 -0.299206 10.072564 6.164123 46 1 0 -0.480886 6.483535 3.640666 47 1 0 -2.257129 6.472957 3.592366 48 1 0 -1.339852 7.401338 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876305 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402607 3.892663 5.497200 2.810641 0.000000 6 N 5.873937 5.190202 6.102725 3.050005 1.348857 7 N 7.592626 5.337448 5.332950 4.367321 2.190175 8 N 2.554329 5.226896 7.409151 2.743295 4.323697 9 N 9.347558 12.624373 13.066378 8.946690 10.038244 10 C 7.160585 5.850443 5.962842 3.965370 2.078519 11 C 6.566293 4.031932 4.998051 3.704677 1.346617 12 C 4.052625 3.011242 5.787040 2.423315 1.439971 13 C 4.016557 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901582 2.439510 3.829681 15 C 3.745310 3.807809 5.654888 2.936641 5.020583 16 C 1.737580 4.194405 7.176417 2.928044 4.234378 17 C 1.716066 6.288834 9.528505 4.955535 5.850726 18 C 2.542776 6.302968 8.769448 4.044552 5.262197 19 C 8.187575 11.508580 12.173122 7.912800 9.039737 20 C 3.981366 7.578755 9.445942 4.705143 5.949945 21 C 4.703011 8.659506 10.782490 6.017748 6.920563 22 C 6.077384 9.882381 11.564391 6.897501 7.821480 23 C 6.762400 10.152226 11.145253 6.701487 7.876107 24 C 6.290489 9.251958 9.856554 5.552322 7.035995 25 C 4.973134 7.936511 8.936845 4.422034 6.025545 26 C 5.250402 2.378007 3.626311 2.353176 2.973479 27 C 6.422945 3.628575 2.350430 2.641041 3.578216 28 C 7.600876 4.085240 1.343368 4.027731 4.584560 29 C 7.841008 3.621154 2.353497 4.939727 5.067482 30 C 6.915757 2.347666 3.612191 4.791646 4.657715 31 C 5.583092 1.357314 4.071554 3.680218 3.650593 32 H 7.942111 6.924686 6.600353 4.689061 3.120255 33 H 6.760027 3.424436 4.751304 4.184289 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174346 35 H 2.853261 2.260427 6.240757 3.359221 4.115758 36 H 2.453349 7.199907 10.607932 6.017331 6.769670 37 H 4.429222 8.663765 11.308057 6.518858 7.163499 38 H 6.780965 10.743020 12.603871 7.916829 8.661683 39 H 7.116277 9.699093 9.699574 5.747095 7.376980 40 H 4.908821 7.322825 7.945547 3.584596 5.552049 41 H 6.564429 4.515917 2.595127 2.240545 3.681889 42 H 8.880127 4.510113 2.595046 5.983955 6.030366 43 H 7.353744 2.558719 4.512692 5.761683 5.398405 44 H 4.128031 2.311030 6.100184 3.362675 2.074789 45 H 3.458505 3.834247 6.737500 2.732533 2.040991 46 H 4.225584 4.648898 5.545418 2.588091 5.124801 47 H 3.521842 4.385689 6.632690 3.925128 5.936080 48 H 4.644711 3.483512 4.930928 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375373 6.341147 0.000000 9 N 9.019463 11.061574 7.619272 0.000000 10 C 1.321260 1.358072 5.647915 9.746213 0.000000 11 C 2.204717 1.319584 5.592620 11.178468 2.084132 12 C 2.423553 3.593246 3.340201 9.959948 3.460160 13 C 3.273619 4.331231 2.941167 9.944823 4.230189 14 C 4.587165 5.834327 2.469413 10.024799 5.678488 15 C 5.694834 6.820099 3.160424 10.332937 6.692420 16 C 4.670919 6.373354 1.303110 8.881513 5.928011 17 C 5.933938 7.965157 2.304646 7.761420 7.254139 18 C 5.140744 7.267122 1.375900 6.858050 6.437792 19 C 8.085569 10.192734 6.473620 1.162818 8.901634 20 C 5.499949 7.730947 2.454549 5.391183 6.706142 21 C 6.380875 8.643400 3.723888 4.831690 7.550392 22 C 7.094448 9.343254 4.867315 3.508665 8.145985 23 C 7.033837 9.216235 5.076317 2.592560 7.976369 24 C 6.240110 8.360879 4.238349 3.511625 7.175129 25 C 5.423073 7.579048 2.857528 4.834713 6.499679 26 C 3.993684 4.247015 4.401536 11.272729 4.574381 27 C 4.330998 4.251176 5.169165 11.432374 4.625703 28 C 5.405805 4.795036 6.524594 12.744364 5.455659 29 C 6.107717 5.300744 7.194160 13.836084 6.161882 30 C 5.873912 5.293132 6.667719 13.713284 6.122784 31 C 4.886867 4.789397 5.334118 12.496530 5.381602 32 H 2.099530 2.149402 6.262766 9.416473 1.081321 33 H 3.232165 2.148167 6.087740 12.132087 3.144527 34 H 3.170855 4.892420 1.907555 8.095988 4.262607 35 H 5.080705 6.104594 3.318466 10.928647 6.122774 36 H 6.794615 8.857522 3.347899 7.720116 8.104348 37 H 6.739599 8.973689 4.064448 5.637740 7.944490 38 H 7.913293 10.150580 5.828676 3.485938 8.936272 39 H 6.520316 8.504419 4.881304 3.491962 7.321300 40 H 5.048323 7.074842 2.508211 5.652096 6.090974 41 H 4.104034 4.282642 4.916499 10.620901 4.393510 42 H 7.047724 6.010612 8.270985 14.835608 6.974892 43 H 6.678207 5.999561 7.427549 14.627654 6.913162 44 H 3.256401 3.979088 4.063099 10.900302 4.124873 45 H 2.506530 4.195759 2.736972 9.142541 3.746151 46 H 5.570236 6.812844 2.964499 9.588485 6.541284 47 H 6.602708 7.828142 3.475371 10.541068 7.667527 48 H 6.034203 6.809737 4.161718 11.278790 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952297 2.506307 1.501619 2.481513 17 C 7.150875 4.730079 4.783746 3.914677 4.694595 18 C 6.590865 4.327564 4.230882 3.663403 4.349264 19 C 10.221033 8.882980 8.861731 8.894289 9.233784 20 C 7.277400 5.294036 5.231032 4.918118 5.468127 21 C 8.253114 6.317520 6.466841 6.131351 6.768043 22 C 9.116564 7.394229 7.528694 7.325893 7.875904 23 C 9.111755 7.595111 7.563950 7.518565 7.907929 24 C 8.235308 6.768346 6.540726 6.572192 6.834901 25 C 7.275266 5.577299 5.290912 5.211966 5.527391 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525725 3.553686 2.528182 3.633132 3.692254 28 C 4.165967 4.686672 3.803838 4.786864 4.705522 29 C 4.505569 5.043330 4.345421 5.136837 5.146982 30 C 4.240311 4.364081 3.843954 4.426715 4.675320 31 C 3.591787 3.091887 2.557151 3.118659 3.631002 32 H 3.127990 4.446417 5.156200 6.579651 7.535395 33 H 1.080788 2.853931 3.505574 4.809977 5.814144 34 H 4.282803 2.642695 1.921562 2.497050 3.079451 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072147 5.684326 5.842788 4.953398 5.700149 37 H 8.499231 6.460293 6.755591 6.299393 7.056410 38 H 9.950480 8.249562 8.489066 8.260850 8.862811 39 H 8.485721 7.238760 6.889368 7.048738 7.169117 40 H 6.736999 5.109288 4.582965 4.582311 4.738357 41 H 3.799894 3.793031 2.719514 3.876427 3.841881 42 H 5.330242 6.088013 5.429666 6.191297 6.119752 43 H 4.920557 5.047145 4.693797 5.099733 5.388939 44 H 2.746482 1.091034 2.192448 2.825209 4.236734 45 H 3.313551 1.091400 2.182634 2.745144 4.180794 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218075 5.720987 10.219641 6.713638 27 C 4.871668 7.220418 6.527386 10.446382 7.324445 28 C 6.132547 8.521000 7.886758 11.780871 8.709600 29 C 6.577331 8.975919 8.529581 12.832525 9.505161 30 C 5.863231 8.196115 7.934669 12.657113 9.049312 31 C 4.511314 6.823766 6.573834 11.418097 7.715335 32 H 6.709683 7.846612 6.941175 8.667711 6.993588 33 H 5.682923 7.575800 7.146217 11.145571 7.982352 34 H 2.442890 4.162611 3.138758 7.033591 3.729523 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940550 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120237 6.251179 9.678278 6.859639 42 H 7.645710 10.047731 9.610019 13.848985 10.578390 43 H 6.506570 8.755398 8.635981 13.553270 9.826392 44 H 3.375469 5.095134 4.964199 9.808040 6.071050 45 H 2.547178 3.860268 3.476800 8.050807 4.410027 46 H 2.756530 4.804562 4.176134 8.526355 5.058086 47 H 2.705175 4.535853 4.423699 9.433418 5.598721 48 H 3.435112 5.728543 5.400637 10.196863 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963628 7.864577 6.662482 27 C 8.640946 9.537846 9.292106 8.082247 7.010793 28 C 10.027322 10.922803 10.652761 9.422825 8.377764 29 C 10.787115 11.783687 11.641019 10.465437 9.337212 30 C 10.268329 11.367647 11.388510 10.305500 9.085040 31 C 8.911248 10.036677 10.119145 9.086603 7.831773 32 H 7.742226 8.164431 7.888702 7.145802 6.668410 33 H 8.991495 9.939592 9.986777 9.087238 8.046050 34 H 5.048912 5.935817 5.782129 4.674055 3.489235 35 H 6.796927 8.063656 8.385674 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595517 7.334659 6.366740 42 H 11.866050 12.850358 12.678667 11.483596 10.378628 43 H 10.999376 12.151556 12.255786 11.218371 9.964487 44 H 7.016473 8.170928 8.492110 7.731335 6.503129 45 H 5.328555 6.429563 6.742500 6.043633 4.859918 46 H 6.422595 7.400972 7.263563 6.095615 4.868584 47 H 6.813658 7.961503 8.092916 7.108680 5.797733 48 H 7.822453 8.914985 8.895379 7.770265 6.493748 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260293 7.057591 7.125581 33 H 3.000162 3.427925 3.797841 3.820748 3.430395 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272181 8.295801 9.591878 10.016887 9.192556 37 H 8.274260 9.082168 10.454834 11.099894 10.456301 38 H 9.984003 10.556220 11.941818 12.773662 12.313378 39 H 8.093610 8.125638 9.411454 10.547165 10.529605 40 H 5.852838 6.089163 7.434677 8.441332 8.278031 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956233 4.883204 4.933522 4.008662 45 H 3.452445 4.467317 5.684739 6.103759 5.406183 46 H 3.330109 3.688422 4.793550 5.499668 5.265418 47 H 4.012443 4.753062 5.687584 6.012124 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990294 4.159762 0.000000 34 H 4.430393 4.888545 4.860068 0.000000 35 H 2.817955 7.099217 4.752649 3.499154 0.000000 36 H 7.822141 8.645523 8.506083 5.200997 5.216191 37 H 9.076260 8.204490 9.175976 5.577193 6.812331 38 H 10.968142 8.909820 10.780427 6.957708 8.937258 39 H 9.388508 7.201560 9.357909 4.970949 8.063244 40 H 7.082248 6.331665 7.461552 2.719904 5.603257 41 H 3.370755 5.081264 3.987895 3.169894 4.529554 42 H 3.392128 7.823599 4.583122 6.932385 6.068621 43 H 2.137027 7.935705 3.984630 6.554314 4.568291 44 H 2.780796 5.160712 2.713976 3.632724 2.584772 45 H 4.089257 4.593530 3.805505 2.543563 3.046173 46 H 4.263645 7.273949 6.122478 2.643117 3.063190 47 H 4.440394 8.506655 6.753646 3.897118 2.522328 48 H 3.087824 7.768082 5.614741 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012456 7.276044 5.403250 42 H 11.085199 12.184457 13.844611 11.523568 9.463387 43 H 9.702891 11.103597 13.066259 11.494741 9.198127 44 H 5.982623 7.017733 8.972890 8.257091 6.076040 45 H 4.760311 5.417553 7.242161 6.630693 4.570604 46 H 5.820744 6.868736 8.433141 6.315154 3.972583 47 H 5.435616 7.015765 8.903288 7.513974 5.114631 48 H 6.733552 8.114913 9.912821 8.025279 5.639136 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929200 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526574 6.465208 6.100840 4.761353 4.391125 47 H 4.920729 6.937290 6.025599 4.930398 4.837827 48 H 3.563347 5.200215 4.599527 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920705092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376965260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000013 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2384 2217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2350 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000454 -0.000003111 -0.000002079 2 9 -0.000000286 -0.000001462 -0.000000950 3 9 0.000002410 0.000002876 0.000001481 4 8 0.000000731 0.000000754 0.000000374 5 7 -0.000001629 0.000000466 0.000001052 6 7 -0.000002420 0.000001312 0.000001594 7 7 -0.000002535 0.000002186 0.000002064 8 7 0.000000522 -0.000001033 -0.000000562 9 7 -0.000000311 0.000001578 0.000001225 10 6 -0.000002981 0.000002266 0.000002245 11 6 -0.000002307 0.000001473 0.000001570 12 6 -0.000001318 -0.000000200 0.000000135 13 6 0.000000224 -0.000000183 -0.000000101 14 6 0.000000851 -0.000001170 -0.000001206 15 6 0.000002428 -0.000001006 -0.000001318 16 6 0.000000426 -0.000001586 -0.000001090 17 6 -0.000000465 -0.000002718 -0.000001800 18 6 -0.000000159 -0.000001395 -0.000001189 19 6 -0.000000297 0.000001047 0.000000840 20 6 -0.000000257 -0.000000860 -0.000000555 21 6 -0.000001032 -0.000001257 -0.000000677 22 6 -0.000001099 -0.000000683 -0.000000197 23 6 -0.000000239 0.000000407 0.000000355 24 6 0.000000589 0.000000876 0.000000470 25 6 0.000000527 0.000000244 -0.000000006 26 6 0.000000584 0.000000371 0.000000095 27 6 0.000001461 0.000001400 0.000000637 28 6 0.000001803 0.000001826 0.000000789 29 6 0.000001384 0.000001139 0.000000497 30 6 0.000000747 0.000000022 -0.000000161 31 6 0.000000308 -0.000000289 -0.000000423 32 1 -0.000003005 0.000002922 0.000002835 33 1 -0.000002098 0.000000903 0.000001100 34 1 0.000000507 0.000000441 0.000000276 35 1 0.000000430 -0.000001855 -0.000001475 36 1 -0.000000906 -0.000003294 -0.000002169 37 1 -0.000001610 -0.000002155 -0.000001153 38 1 -0.000001675 -0.000001041 -0.000000324 39 1 0.000001139 0.000001751 0.000000953 40 1 0.000001202 0.000000633 0.000000149 41 1 0.000001635 0.000001954 0.000001019 42 1 0.000001748 0.000001458 0.000000610 43 1 0.000000501 -0.000000562 -0.000000501 44 1 -0.000001781 -0.000000963 -0.000000259 45 1 -0.000001724 -0.000000685 -0.000000063 46 1 0.000002827 -0.000000306 -0.000000889 47 1 0.000002829 -0.000001763 -0.000001962 48 1 0.000002775 -0.000000731 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001413 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 0.000000055 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 41 DE= -2.00D-11 DEPred=-9.90D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00244 0.00275 0.00324 0.00433 0.00852 Eigenvalues --- 0.01004 0.01152 0.01350 0.01487 0.01629 Eigenvalues --- 0.01821 0.01907 0.02053 0.02068 0.02083 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02179 Eigenvalues --- 0.02196 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02261 0.02408 Eigenvalues --- 0.02473 0.02488 0.03179 0.03285 0.04264 Eigenvalues --- 0.04508 0.04778 0.05238 0.05489 0.05535 Eigenvalues --- 0.05660 0.05915 0.06099 0.06574 0.07019 Eigenvalues --- 0.07285 0.08234 0.09032 0.09329 0.12613 Eigenvalues --- 0.14716 0.15459 0.15816 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16040 0.16109 0.16736 0.18249 Eigenvalues --- 0.19300 0.20952 0.21063 0.22027 0.22167 Eigenvalues --- 0.22879 0.22926 0.23254 0.23498 0.23801 Eigenvalues --- 0.24113 0.24298 0.24741 0.24916 0.24973 Eigenvalues --- 0.25013 0.25102 0.25262 0.25882 0.26796 Eigenvalues --- 0.28198 0.28474 0.29027 0.30360 0.31410 Eigenvalues --- 0.32228 0.32653 0.33459 0.34422 0.34489 Eigenvalues --- 0.34588 0.34702 0.34887 0.35255 0.35309 Eigenvalues --- 0.35360 0.35384 0.35401 0.35429 0.35440 Eigenvalues --- 0.35667 0.35901 0.35951 0.36004 0.36406 Eigenvalues --- 0.39376 0.41088 0.41351 0.41735 0.42315 Eigenvalues --- 0.42919 0.43973 0.45376 0.46187 0.46335 Eigenvalues --- 0.46631 0.46840 0.46932 0.47225 0.47685 Eigenvalues --- 0.47825 0.47971 0.48743 0.51017 0.51740 Eigenvalues --- 0.52589 0.53124 0.54240 0.55527 0.58965 Eigenvalues --- 0.63895 0.64954 1.26004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.39262846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44044082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99112 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.233030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972879 6.691882 2 9 0 -2.042499 10.785558 2.824373 3 9 0 2.437552 9.519135 0.032417 4 8 0 1.047521 8.397418 4.476813 5 7 0 1.088616 11.135372 5.110543 6 7 0 2.078642 10.843444 5.978899 7 7 0 2.756064 12.416608 4.498236 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815708 4.289780 11.927156 10 6 0 3.051728 11.639088 5.571737 11 6 0 1.512242 12.064731 4.232926 12 6 0 -0.149024 10.399695 5.133797 13 6 0 -0.089735 9.166104 4.189698 14 6 0 -1.387742 8.311802 4.361173 15 6 0 -1.367156 7.088611 3.437480 16 6 0 -1.515319 7.866023 5.789412 17 6 0 -2.201023 7.294468 8.052826 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020135 4.760556 11.221763 20 6 0 0.115652 6.462883 8.663406 21 6 0 -0.086658 6.433755 10.050953 22 6 0 0.860681 5.874089 10.893468 23 6 0 2.039618 5.337501 10.355804 24 6 0 2.257466 5.370848 8.971706 25 6 0 1.301102 5.929656 8.137432 26 6 0 0.045826 9.650212 2.755026 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829056 0.722526 29 6 0 0.361938 10.624957 0.121477 30 6 0 -0.782144 10.938184 0.849595 31 6 0 -0.919449 10.450144 2.139860 32 1 0 4.009164 11.663272 6.073720 33 1 0 0.888017 12.447571 3.438017 34 1 0 0.883794 7.976145 5.342362 35 1 0 -2.247599 8.940688 4.114306 36 1 0 -2.738619 7.099962 8.970157 37 1 0 -0.983361 6.870277 10.480064 38 1 0 0.701964 5.856554 11.966865 39 1 0 3.172418 4.956763 8.560390 40 1 0 1.461722 5.952137 7.064903 41 1 0 1.964085 8.734168 2.460244 42 1 0 0.507698 10.988526 -0.889980 43 1 0 -1.569450 11.556202 0.430761 44 1 0 -0.968703 11.062315 4.851988 45 1 0 -0.299195 10.072552 6.164127 46 1 0 -0.480907 6.483539 3.640647 47 1 0 -2.257152 6.472972 3.592357 48 1 0 -1.339876 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892663 5.497201 2.810640 0.000000 6 N 5.873973 5.190201 6.102725 3.050002 1.348857 7 N 7.592664 5.337447 5.332948 4.367318 2.190175 8 N 2.554329 5.226892 7.409151 2.743292 4.323681 9 N 9.347557 12.624357 13.066379 8.946684 10.038196 10 C 7.160622 5.850442 5.962841 3.965366 2.078518 11 C 6.566331 4.031933 4.998053 3.704676 1.346617 12 C 4.052662 3.011241 5.787041 2.423316 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745288 3.807809 5.654883 2.936640 5.020582 16 C 1.737581 4.194408 7.176417 2.928044 4.234382 17 C 1.716066 6.288844 9.528509 4.955543 5.850752 18 C 2.542776 6.302968 8.769450 4.044554 5.262197 19 C 8.187575 11.508565 12.173124 7.912795 9.039694 20 C 3.981365 7.578750 9.445945 4.705143 5.949929 21 C 4.703010 8.659501 10.782498 6.017754 6.920558 22 C 6.077383 9.882372 11.564399 6.897504 7.821463 23 C 6.762400 10.152214 11.145256 6.701483 7.876070 24 C 6.290490 9.251945 9.856551 5.552311 7.035946 25 C 4.973135 7.936501 8.936842 4.422023 6.025503 26 C 5.250413 2.378007 3.626311 2.353176 2.973479 27 C 6.422952 3.628575 2.350430 2.641042 3.578216 28 C 7.600883 4.085240 1.343368 4.027731 4.584560 29 C 7.841016 3.621154 2.353497 4.939728 5.067482 30 C 6.915768 2.347666 3.612191 4.791646 4.657715 31 C 5.583106 1.357314 4.071554 3.680218 3.650593 32 H 7.942148 6.924685 6.600351 4.689056 3.120254 33 H 6.760063 3.424437 4.751306 4.184289 2.135287 34 H 4.108087 4.774543 5.743735 0.976449 3.174337 35 H 2.853263 2.260429 6.240758 3.359221 4.115758 36 H 2.453349 7.199921 10.607937 6.017340 6.769703 37 H 4.429220 8.663763 11.308068 6.518869 7.163510 38 H 6.780964 10.743012 12.603881 7.916835 8.661673 39 H 7.116278 9.699077 9.699566 5.747077 7.376916 40 H 4.908822 7.322814 7.945538 3.584574 5.551996 41 H 6.564433 4.515917 2.595127 2.240546 3.681890 42 H 8.880134 4.510113 2.595046 5.983955 6.030366 43 H 7.353757 2.558719 4.512693 5.761683 5.398405 44 H 4.128073 2.311028 6.100183 3.362675 2.074789 45 H 3.458547 3.834246 6.737501 2.732534 2.040991 46 H 4.225564 4.648896 5.545410 2.588089 5.124798 47 H 3.521807 4.385690 6.632686 3.925126 5.936079 48 H 4.644692 3.483509 4.930925 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375353 6.341130 0.000000 9 N 9.019405 11.061512 7.619272 0.000000 10 C 1.321260 1.358072 5.647895 9.746146 0.000000 11 C 2.204717 1.319584 5.592605 11.178417 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460159 13 C 3.273617 4.331229 2.941162 9.944812 4.230186 14 C 4.587163 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820096 3.160438 10.332963 6.692416 16 C 4.670920 6.373357 1.303110 8.881513 5.928012 17 C 5.933965 7.965184 2.304645 7.761420 7.254166 18 C 5.140742 7.267121 1.375900 6.858049 6.437790 19 C 8.085515 10.192678 6.473620 1.162818 8.901573 20 C 5.499929 7.730929 2.454549 5.391183 6.706122 21 C 6.380870 8.643394 3.723888 4.831690 7.550387 22 C 7.094428 9.343235 4.867315 3.508665 8.145965 23 C 7.033791 9.216190 5.076317 2.592560 7.976319 24 C 6.240046 8.360818 4.238350 3.511625 7.175060 25 C 5.423020 7.578998 2.857529 4.834713 6.499623 26 C 3.993683 4.247013 4.401533 11.272720 4.574378 27 C 4.330998 4.251174 5.169163 11.432370 4.625701 28 C 5.405805 4.795034 6.524593 12.744362 5.455658 29 C 6.107717 5.300743 7.194159 13.836078 6.161880 30 C 5.873911 5.293131 6.667717 13.713274 6.122782 31 C 4.886866 4.789396 5.334115 12.496518 5.381600 32 H 2.099530 2.149401 6.262745 9.416396 1.081321 33 H 3.232166 2.148167 6.087728 12.132041 3.144527 34 H 3.170843 4.892408 1.907553 8.095982 4.262594 35 H 5.080704 6.104594 3.318465 10.928644 6.122772 36 H 6.794651 8.857559 3.347899 7.720115 8.104384 37 H 6.739614 8.973704 4.064446 5.637740 7.944506 38 H 7.913283 10.150570 5.828675 3.485938 8.936261 39 H 6.520233 8.504336 4.881304 3.491962 7.321208 40 H 5.048254 7.074778 2.508213 5.652096 6.090901 41 H 4.104035 4.282640 4.916498 10.620900 4.393509 42 H 7.047724 6.010610 8.270985 14.835603 6.974891 43 H 6.678206 5.999560 7.427547 14.627642 6.913161 44 H 3.256401 3.979088 4.063087 10.900267 4.124873 45 H 2.506530 4.195760 2.736955 9.142505 3.746151 46 H 5.570232 6.812838 2.964517 9.588520 6.541278 47 H 6.602705 7.828139 3.475386 10.541102 7.667523 48 H 6.034201 6.809733 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730102 4.783756 3.914677 4.694585 18 C 6.590865 4.327565 4.230883 3.663404 4.349269 19 C 10.220987 8.882950 8.861721 8.894291 9.233809 20 C 7.277385 5.294024 5.231028 4.918120 5.468141 21 C 8.253109 6.317515 6.466842 6.131351 6.768052 22 C 9.116546 7.394216 7.528692 7.325894 7.875918 23 C 9.111717 7.595085 7.563941 7.518567 7.907952 24 C 8.235258 6.768312 6.540713 6.572196 6.834928 25 C 7.275225 5.577270 5.290900 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165968 4.686673 3.803839 4.786863 4.705518 29 C 4.505570 5.043330 4.345421 5.136837 5.146979 30 C 4.240311 4.364080 3.843954 4.426716 4.675318 31 C 3.591787 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156197 6.579647 7.535390 33 H 1.080788 2.853931 3.505574 4.809977 5.814143 34 H 4.282795 2.642690 1.921561 2.497052 3.079459 35 H 4.889797 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684355 5.842800 4.953398 5.700136 37 H 8.499242 6.460300 6.755597 6.299392 7.056412 38 H 9.950469 8.249554 8.489066 8.260851 8.862823 39 H 8.485655 7.238717 6.889350 7.048742 7.169150 40 H 6.736947 5.109251 4.582947 4.582315 4.738388 41 H 3.799896 3.793033 2.719514 3.876425 3.841877 42 H 5.330243 6.088012 5.429666 6.191297 6.119749 43 H 4.920557 5.047144 4.693797 5.099734 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236734 45 H 3.313550 1.091400 2.182634 2.745144 4.180795 46 H 5.955933 4.204274 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219633 6.713636 27 C 4.871668 7.220424 6.527388 10.446379 7.324446 28 C 6.132548 8.521005 7.886760 11.780869 8.709601 29 C 6.577332 8.975925 8.529582 12.832520 9.505161 30 C 5.863234 8.196122 7.934670 12.657104 9.049310 31 C 4.511316 6.823775 6.573835 11.418087 7.715332 32 H 6.709683 7.846638 6.941173 8.667642 6.993566 33 H 5.682928 7.575824 7.146218 11.145530 7.982339 34 H 2.442893 4.162619 3.138761 7.033585 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678278 6.859641 42 H 7.645711 10.047737 9.610020 13.848981 10.578390 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375475 5.095159 4.964201 9.808009 6.071039 45 H 2.547183 3.860296 3.476800 8.050773 4.410013 46 H 2.756531 4.804553 4.176142 8.526388 5.058105 47 H 2.705172 4.535834 4.423702 9.433449 5.598736 48 H 3.435112 5.728534 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008737 8.963622 7.864568 6.662474 27 C 8.640951 9.537849 9.292105 8.082240 7.010786 28 C 10.027328 10.922807 10.652760 9.422819 8.377759 29 C 10.787117 11.783688 11.641016 10.465431 9.337206 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911247 10.036674 10.119137 9.086592 7.831765 32 H 7.742221 8.164408 7.888646 7.145724 6.668348 33 H 8.991490 9.939576 9.986744 9.087195 8.046015 34 H 5.048917 5.935820 5.782125 4.674043 3.489223 35 H 6.796923 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595518 7.334653 6.366735 42 H 11.866053 12.850359 12.678664 11.483590 10.378624 43 H 10.999374 12.151551 12.255778 11.218361 9.964480 44 H 7.016467 8.170913 8.492083 7.731302 6.503102 45 H 5.328549 6.429548 6.742470 6.043595 4.859884 46 H 6.422611 7.400994 7.263593 6.095651 4.868616 47 H 6.813666 7.961518 8.092944 7.108716 5.797764 48 H 7.822462 8.914999 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547449 5.460628 6.260290 7.057589 7.125579 33 H 3.000163 3.427927 3.797843 3.820749 3.430396 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192566 37 H 8.274266 9.082177 10.454843 11.099900 10.456303 38 H 9.984005 10.556227 11.941824 12.773665 12.313376 39 H 8.093596 8.125626 9.411443 10.547154 10.529592 40 H 5.852825 6.089151 7.434667 8.441323 8.278022 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933520 4.008660 45 H 3.452445 4.467317 5.684740 6.103758 5.406182 46 H 3.330104 3.688415 4.793543 5.499662 5.265413 47 H 4.012441 4.753059 5.687581 6.012123 5.443942 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421695 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888531 4.860062 0.000000 35 H 2.817956 7.099215 4.752650 3.499155 0.000000 36 H 7.822152 8.645560 8.506114 5.201006 5.216192 37 H 9.076262 8.204509 9.175984 5.577203 6.812325 38 H 10.968140 8.909810 10.780416 6.957713 8.937253 39 H 9.388494 7.201453 9.357852 4.970932 8.063244 40 H 7.082238 6.331585 7.461508 2.719881 5.603260 41 H 3.370755 5.081261 3.987897 3.169895 4.529553 42 H 3.392128 7.823597 4.583123 6.932386 6.068622 43 H 2.137027 7.935704 3.984630 6.554315 4.568293 44 H 2.780794 5.160711 2.713975 3.632720 2.584772 45 H 4.089256 4.593530 3.805504 2.543557 3.046171 46 H 4.263641 7.273942 6.122475 2.643126 3.063190 47 H 4.440394 8.506650 6.753647 3.897125 2.522329 48 H 3.087821 7.768078 5.614740 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745230 10.012466 7.276032 5.403236 42 H 11.085206 12.184463 13.844614 11.523558 9.463379 43 H 9.702902 11.103597 13.066254 11.494728 9.198119 44 H 5.982655 7.017737 8.972879 8.257051 6.076008 45 H 4.760345 5.417560 7.242150 6.630646 4.570563 46 H 5.820731 6.868744 8.433161 6.315196 3.972622 47 H 5.435592 7.015761 8.903298 7.514018 5.114672 48 H 6.733539 8.114915 9.912833 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929199 4.489105 0.000000 45 H 4.542297 7.158946 6.056917 1.774706 0.000000 46 H 3.526567 6.465201 6.100836 4.761353 4.391126 47 H 4.920725 6.937288 6.025599 4.930399 4.837827 48 H 3.563345 5.200212 4.599525 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923012227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379272401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000029 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3227 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000180 -0.000003005 -0.000002137 2 9 -0.000000347 -0.000001442 -0.000000926 3 9 0.000002394 0.000002903 0.000001481 4 8 0.000000673 0.000000818 0.000000390 5 7 -0.000002163 0.000000845 0.000000983 6 7 -0.000002154 0.000001346 0.000001445 7 7 -0.000002835 0.000002317 0.000002355 8 7 0.000000292 -0.000000868 -0.000000797 9 7 -0.000000321 0.000001540 0.000001228 10 6 -0.000002507 0.000002207 0.000002333 11 6 -0.000002133 0.000001118 0.000001301 12 6 -0.000001459 -0.000000380 0.000000111 13 6 0.000000322 -0.000000014 -0.000000103 14 6 0.000000780 -0.000001273 -0.000001044 15 6 0.000002432 -0.000001040 -0.000001334 16 6 0.000000273 -0.000001605 -0.000001345 17 6 -0.000000506 -0.000002622 -0.000001746 18 6 -0.000000136 -0.000001589 -0.000000988 19 6 -0.000000316 0.000001098 0.000000803 20 6 -0.000000159 -0.000000836 -0.000000577 21 6 -0.000000991 -0.000001322 -0.000000706 22 6 -0.000001020 -0.000000673 -0.000000232 23 6 -0.000000279 0.000000407 0.000000381 24 6 0.000000500 0.000000886 0.000000475 25 6 0.000000576 0.000000272 0.000000076 26 6 0.000000709 0.000000298 0.000000046 27 6 0.000001324 0.000001459 0.000000696 28 6 0.000001760 0.000001795 0.000000875 29 6 0.000001452 0.000001116 0.000000455 30 6 0.000000754 0.000000025 -0.000000213 31 6 0.000000448 -0.000000428 -0.000000310 32 1 -0.000002991 0.000002973 0.000002868 33 1 -0.000002051 0.000000845 0.000001194 34 1 0.000000548 0.000000506 0.000000220 35 1 0.000000462 -0.000001895 -0.000001448 36 1 -0.000000916 -0.000003308 -0.000002129 37 1 -0.000001627 -0.000002143 -0.000001122 38 1 -0.000001664 -0.000001042 -0.000000336 39 1 0.000001129 0.000001721 0.000000966 40 1 0.000001187 0.000000590 0.000000159 41 1 0.000001610 0.000002007 0.000001026 42 1 0.000001743 0.000001463 0.000000618 43 1 0.000000460 -0.000000545 -0.000000520 44 1 -0.000001732 -0.000000981 -0.000000255 45 1 -0.000001729 -0.000000668 -0.000000080 46 1 0.000002774 -0.000000302 -0.000000931 47 1 0.000002831 -0.000001798 -0.000001989 48 1 0.000002781 -0.000000777 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 42 DE= 2.77D-11 DEPred=-1.23D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00227 0.00267 0.00320 0.00447 0.00852 Eigenvalues --- 0.01004 0.01144 0.01351 0.01507 0.01629 Eigenvalues --- 0.01822 0.01907 0.02053 0.02068 0.02092 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02180 Eigenvalues --- 0.02197 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02413 Eigenvalues --- 0.02471 0.02488 0.03184 0.03290 0.04303 Eigenvalues --- 0.04507 0.04778 0.05239 0.05494 0.05537 Eigenvalues --- 0.05661 0.05929 0.06140 0.06591 0.07008 Eigenvalues --- 0.07287 0.08235 0.09044 0.09341 0.12620 Eigenvalues --- 0.14695 0.15470 0.15818 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16011 0.16041 0.16110 0.16718 0.18249 Eigenvalues --- 0.19314 0.20970 0.21062 0.22029 0.22176 Eigenvalues --- 0.22859 0.22934 0.23266 0.23504 0.23802 Eigenvalues --- 0.24100 0.24281 0.24735 0.24911 0.24973 Eigenvalues --- 0.25013 0.25103 0.25265 0.25882 0.26809 Eigenvalues --- 0.28204 0.28468 0.29044 0.30360 0.31364 Eigenvalues --- 0.32226 0.32661 0.33465 0.34422 0.34489 Eigenvalues --- 0.34595 0.34706 0.34891 0.35255 0.35305 Eigenvalues --- 0.35360 0.35383 0.35401 0.35430 0.35440 Eigenvalues --- 0.35667 0.35900 0.35959 0.36004 0.36411 Eigenvalues --- 0.39355 0.41102 0.41339 0.41723 0.42316 Eigenvalues --- 0.42903 0.43987 0.45376 0.46197 0.46337 Eigenvalues --- 0.46632 0.46844 0.46929 0.47233 0.47689 Eigenvalues --- 0.47829 0.47974 0.48739 0.51068 0.51654 Eigenvalues --- 0.52599 0.53153 0.54242 0.55543 0.58955 Eigenvalues --- 0.63892 0.64945 1.26024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.27535527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27390782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.456115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972917 6.691895 2 9 0 -2.042502 10.785544 2.824364 3 9 0 2.437564 9.519138 0.032424 4 8 0 1.047527 8.397429 4.476821 5 7 0 1.088603 11.135388 5.110539 6 7 0 2.078631 10.843471 5.978897 7 7 0 2.756041 12.416638 4.498230 8 7 0 -0.525809 7.362371 6.471547 9 7 0 3.815693 4.289728 11.927144 10 6 0 3.051711 11.639123 5.571734 11 6 0 1.512222 12.064747 4.232918 12 6 0 -0.149031 10.399701 5.133793 13 6 0 -0.089732 9.166107 4.189699 14 6 0 -1.387735 8.311799 4.361175 15 6 0 -1.367140 7.088603 3.437488 16 6 0 -1.515314 7.866028 5.789415 17 6 0 -2.201011 7.294503 8.052839 18 6 0 -0.885712 7.039720 7.759750 19 6 0 3.020124 4.760515 11.221754 20 6 0 0.115654 6.462882 8.663409 21 6 0 -0.086647 6.433763 10.050956 22 6 0 0.860688 5.874085 10.893468 23 6 0 2.039612 5.337475 10.355799 24 6 0 2.257451 5.370812 8.971699 25 6 0 1.301092 5.929633 8.137429 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327454 9.829055 0.722529 29 6 0 0.361943 10.624947 0.121474 30 6 0 -0.782144 10.938170 0.849588 31 6 0 -0.919449 10.450134 2.139854 32 1 0 4.009145 11.663318 6.073719 33 1 0 0.887996 12.447579 3.438008 34 1 0 0.883798 7.976152 5.342367 35 1 0 -2.247595 8.940679 4.114301 36 1 0 -2.738604 7.100012 8.970174 37 1 0 -0.983340 6.870302 10.480071 38 1 0 0.701977 5.856557 11.966866 39 1 0 3.172394 4.956709 8.560379 40 1 0 1.461705 5.952106 7.064899 41 1 0 1.964096 8.734178 2.460252 42 1 0 0.507703 10.988513 -0.889984 43 1 0 -1.569453 11.556181 0.430750 44 1 0 -0.968715 11.062313 4.851981 45 1 0 -0.299201 10.072561 6.164124 46 1 0 -0.480890 6.483535 3.640662 47 1 0 -2.257134 6.472961 3.592364 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402617 3.892661 5.497200 2.810642 0.000000 6 N 5.873948 5.190200 6.102722 3.050004 1.348857 7 N 7.592636 5.337444 5.332950 4.367323 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323695 9 N 9.347557 12.624369 13.066382 8.946690 10.038237 10 C 7.160596 5.850440 5.962840 3.965371 2.078519 11 C 6.566302 4.031929 4.998053 3.704680 1.346617 12 C 4.052634 3.011241 5.787040 2.423315 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807809 5.654886 2.936641 5.020583 16 C 1.737580 4.194404 7.176417 2.928044 4.234380 17 C 1.716066 6.288835 9.528506 4.955537 5.850735 18 C 2.542776 6.302967 8.769449 4.044553 5.262199 19 C 8.187575 11.508576 12.173125 7.912800 9.039731 20 C 3.981365 7.578753 9.445944 4.705144 5.949944 21 C 4.703011 8.659504 10.782493 6.017750 6.920565 22 C 6.077384 9.882378 11.564395 6.897502 7.821479 23 C 6.762400 10.152223 11.145256 6.701487 7.876101 24 C 6.290489 9.251954 9.856556 5.552320 7.035987 25 C 4.973135 7.936508 8.936847 4.422032 6.025538 26 C 5.250404 2.378007 3.626311 2.353176 2.973478 27 C 6.422947 3.628575 2.350430 2.641042 3.578216 28 C 7.600878 4.085240 1.343368 4.027731 4.584559 29 C 7.841009 3.621154 2.353497 4.939728 5.067480 30 C 6.915758 2.347666 3.612191 4.791647 4.657713 31 C 5.583095 1.357314 4.071554 3.680218 3.650591 32 H 7.942123 6.924683 6.600350 4.689061 3.120255 33 H 6.760034 3.424433 4.751308 4.184292 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174345 35 H 2.853261 2.260426 6.240757 3.359221 4.115757 36 H 2.453349 7.199909 10.607934 6.017333 6.769680 37 H 4.429221 8.663763 11.308061 6.518861 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661684 39 H 7.116277 9.699089 9.699575 5.747092 7.376968 40 H 4.908821 7.322822 7.945547 3.584592 5.552040 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030364 43 H 7.353746 2.558719 4.512692 5.761683 5.398403 44 H 4.128040 2.311028 6.100185 3.362675 2.074789 45 H 3.458517 3.834247 6.737500 2.732533 2.040991 46 H 4.225579 4.648898 5.545416 2.588090 5.124801 47 H 3.521834 4.385688 6.632689 3.925127 5.936080 48 H 4.644706 3.483512 4.930927 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375371 6.341146 0.000000 9 N 9.019455 11.061568 7.619272 0.000000 10 C 1.321260 1.358072 5.647913 9.746206 0.000000 11 C 2.204717 1.319584 5.592618 11.178462 2.084132 12 C 2.423553 3.593246 3.340198 9.959941 3.460160 13 C 3.273618 4.331231 2.941166 9.944821 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694834 6.820099 3.160428 10.332943 6.692420 16 C 4.670921 6.373356 1.303110 8.881513 5.928013 17 C 5.933948 7.965166 2.304645 7.761420 7.254150 18 C 5.140748 7.267126 1.375900 6.858050 6.437796 19 C 8.085562 10.192729 6.473620 1.162818 8.901628 20 C 5.499949 7.730948 2.454549 5.391183 6.706143 21 C 6.380879 8.643403 3.723888 4.831690 7.550397 22 C 7.094448 9.343256 4.867315 3.508665 8.145987 23 C 7.033832 9.216232 5.076317 2.592560 7.976365 24 C 6.240100 8.360872 4.238349 3.511625 7.175120 25 C 5.423065 7.579042 2.857528 4.834713 6.499673 26 C 3.993682 4.247014 4.401536 11.272728 4.574378 27 C 4.330996 4.251176 5.169165 11.432375 4.625701 28 C 5.405803 4.795035 6.524594 12.744366 5.455657 29 C 6.107714 5.300742 7.194160 13.836085 6.161878 30 C 5.873909 5.293128 6.667719 13.713283 6.122780 31 C 4.886865 4.789394 5.334117 12.496528 5.381598 32 H 2.099530 2.149402 6.262765 9.416466 1.081321 33 H 3.232165 2.148167 6.087738 12.132081 3.144527 34 H 3.170854 4.892420 1.907555 8.095987 4.262606 35 H 5.080705 6.104593 3.318466 10.928647 6.122773 36 H 6.794628 8.857534 3.347899 7.720115 8.104361 37 H 6.739608 8.973697 4.064447 5.637740 7.944499 38 H 7.913296 10.150584 5.828676 3.485938 8.936276 39 H 6.520302 8.504407 4.881304 3.491962 7.321286 40 H 5.048311 7.074833 2.508211 5.652096 6.090963 41 H 4.104033 4.282644 4.916500 10.620903 4.393510 42 H 7.047721 6.010609 8.270985 14.835609 6.974888 43 H 6.678204 5.999557 7.427548 14.627653 6.913158 44 H 3.256401 3.979088 4.063095 10.900294 4.124873 45 H 2.506530 4.195760 2.736968 9.142533 3.746151 46 H 5.570236 6.812844 2.964504 9.588494 6.541284 47 H 6.602708 7.828142 3.475375 10.541076 7.667527 48 H 6.034202 6.809736 4.161721 11.278797 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730085 4.783748 3.914677 4.694593 18 C 6.590867 4.327565 4.230882 3.663404 4.349265 19 C 10.221027 8.882974 8.861729 8.894290 9.233790 20 C 7.277400 5.294033 5.231031 4.918119 5.468131 21 C 8.253116 6.317519 6.466842 6.131351 6.768045 22 C 9.116563 7.394227 7.528694 7.325894 7.875907 23 C 9.111751 7.595106 7.563948 7.518566 7.907935 24 C 8.235301 6.768339 6.540723 6.572193 6.834908 25 C 7.275260 5.577293 5.290910 5.211967 5.527397 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786863 4.705520 29 C 4.505568 5.043330 4.345421 5.136836 5.146981 30 C 4.240309 4.364080 3.843954 4.426715 4.675320 31 C 3.591785 3.091886 2.557151 3.118659 3.631002 32 H 3.127990 4.446417 5.156199 6.579651 7.535395 33 H 1.080788 2.853931 3.505575 4.809976 5.814144 34 H 4.282804 2.642694 1.921562 2.497051 3.079453 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072157 5.684334 5.842791 4.953398 5.700146 37 H 8.499236 6.460295 6.755593 6.299392 7.056411 38 H 9.950481 8.249561 8.489066 8.260850 8.862814 39 H 8.485711 7.238751 6.889364 7.048739 7.169125 40 H 6.736991 5.109280 4.582961 4.582312 4.738365 41 H 3.799898 3.793032 2.719514 3.876426 3.841880 42 H 5.330241 6.088012 5.429666 6.191296 6.119751 43 H 4.920554 5.047144 4.693797 5.099733 5.388939 44 H 2.746482 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219640 6.713638 27 C 4.871668 7.220420 6.527387 10.446383 7.324446 28 C 6.132547 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832526 9.505161 30 C 5.863231 8.196116 7.934669 12.657112 9.049311 31 C 4.511314 6.823767 6.573834 11.418096 7.715334 32 H 6.709686 7.846623 6.941180 8.667705 6.993590 33 H 5.682924 7.575805 7.146218 11.145566 7.982351 34 H 2.442891 4.162613 3.138759 7.033591 3.729524 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848986 10.578391 43 H 6.506570 8.755399 8.635981 13.553268 9.826391 44 H 3.375469 5.095139 4.964199 9.808033 6.071047 45 H 2.547180 3.860276 3.476800 8.050799 4.410024 46 H 2.756531 4.804560 4.176136 8.526363 5.058090 47 H 2.705174 4.535848 4.423699 9.433425 5.598725 48 H 3.435112 5.728540 5.400638 10.196870 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422825 8.377764 29 C 10.787116 11.783688 11.641020 10.465437 9.337212 30 C 10.268328 11.367646 11.388509 10.305499 9.085039 31 C 8.911247 10.036677 10.119144 9.086601 7.831771 32 H 7.742233 8.164434 7.888698 7.145793 6.668403 33 H 8.991496 9.939591 9.986773 9.087232 8.046045 34 H 5.048914 5.935819 5.782129 4.674053 3.489233 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595519 7.334660 6.366741 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999375 12.151555 12.255785 11.218369 9.964486 44 H 7.016471 8.170924 8.492103 7.731327 6.503123 45 H 5.328554 6.429560 6.742493 6.043624 4.859910 46 H 6.422599 7.400977 7.263570 6.095624 4.868592 47 H 6.813660 7.961507 8.092923 7.108689 5.797740 48 H 7.822455 8.914988 8.895385 7.770272 6.493754 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547450 5.460628 6.260289 7.057587 7.125577 33 H 3.000163 3.427929 3.797843 3.820749 3.430394 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007425 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192557 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093608 8.125637 9.411454 10.547165 10.529603 40 H 5.852836 6.089162 7.434677 8.441331 8.278030 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467317 5.684739 6.103759 5.406183 46 H 3.330108 3.688421 4.793549 5.499667 5.265417 47 H 4.012442 4.753061 5.687582 6.012123 5.443942 48 H 2.666550 3.209200 3.973682 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421694 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888544 4.860069 0.000000 35 H 2.817954 7.099217 4.752647 3.499155 0.000000 36 H 7.822143 8.645538 8.506090 5.201000 5.216192 37 H 9.076260 8.204502 9.175978 5.577195 6.812329 38 H 10.968142 8.909827 10.780427 6.957710 8.937257 39 H 9.388506 7.201544 9.357901 4.970946 8.063244 40 H 7.082247 6.331653 7.461545 2.719899 5.603258 41 H 3.370755 5.081263 3.987899 3.169895 4.529553 42 H 3.392128 7.823594 4.583122 6.932386 6.068621 43 H 2.137027 7.935701 3.984626 6.554314 4.568290 44 H 2.780795 5.160711 2.713974 3.632723 2.584771 45 H 4.089257 4.593531 3.805504 2.543561 3.046174 46 H 4.263644 7.273949 6.122478 2.643120 3.063190 47 H 4.440393 8.506655 6.753646 3.897121 2.522329 48 H 3.087823 7.768081 5.614741 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012460 7.276043 5.403248 42 H 11.085201 12.184458 13.844613 11.523568 9.463386 43 H 9.702893 11.103596 13.066257 11.494739 9.198125 44 H 5.982630 7.017733 8.972887 8.257082 6.076032 45 H 4.760320 5.417555 7.242158 6.630682 4.570594 46 H 5.820741 6.868738 8.433146 6.315165 3.972593 47 H 5.435609 7.015763 8.903290 7.513984 5.114641 48 H 6.733548 8.114914 9.912824 8.025287 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526573 6.465206 6.100839 4.761352 4.391125 47 H 4.920728 6.937289 6.025598 4.930397 4.837827 48 H 3.563346 5.200213 4.599527 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920152907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376413082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2931 2772. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000349 -0.000003125 -0.000002111 2 9 -0.000000302 -0.000001436 -0.000000985 3 9 0.000002424 0.000002877 0.000001468 4 8 0.000000707 0.000000819 0.000000367 5 7 -0.000001805 0.000000513 0.000001044 6 7 -0.000002379 0.000001371 0.000001559 7 7 -0.000002550 0.000002165 0.000002200 8 7 0.000000440 -0.000000997 -0.000000754 9 7 -0.000000339 0.000001600 0.000001199 10 6 -0.000002812 0.000002301 0.000002204 11 6 -0.000002273 0.000001380 0.000001555 12 6 -0.000001286 -0.000000266 0.000000099 13 6 0.000000157 -0.000000161 -0.000000126 14 6 0.000000826 -0.000001172 -0.000001122 15 6 0.000002405 -0.000000993 -0.000001301 16 6 0.000000421 -0.000001576 -0.000001164 17 6 -0.000000561 -0.000002677 -0.000001777 18 6 -0.000000132 -0.000001419 -0.000001092 19 6 -0.000000288 0.000001034 0.000000848 20 6 -0.000000235 -0.000000860 -0.000000531 21 6 -0.000001015 -0.000001283 -0.000000648 22 6 -0.000001069 -0.000000696 -0.000000217 23 6 -0.000000252 0.000000412 0.000000349 24 6 0.000000588 0.000000870 0.000000513 25 6 0.000000568 0.000000234 0.000000005 26 6 0.000000651 0.000000342 0.000000080 27 6 0.000001395 0.000001411 0.000000684 28 6 0.000001792 0.000001813 0.000000829 29 6 0.000001405 0.000001143 0.000000473 30 6 0.000000717 0.000000023 -0.000000136 31 6 0.000000353 -0.000000334 -0.000000396 32 1 -0.000003017 0.000002928 0.000002838 33 1 -0.000002106 0.000000909 0.000001096 34 1 0.000000504 0.000000460 0.000000245 35 1 0.000000465 -0.000001898 -0.000001463 36 1 -0.000000915 -0.000003298 -0.000002136 37 1 -0.000001623 -0.000002145 -0.000001144 38 1 -0.000001671 -0.000001039 -0.000000330 39 1 0.000001131 0.000001750 0.000000959 40 1 0.000001200 0.000000631 0.000000121 41 1 0.000001639 0.000001963 0.000001022 42 1 0.000001748 0.000001462 0.000000603 43 1 0.000000493 -0.000000558 -0.000000508 44 1 -0.000001776 -0.000000967 -0.000000256 45 1 -0.000001721 -0.000000689 -0.000000050 46 1 0.000002820 -0.000000310 -0.000000898 47 1 0.000002849 -0.000001762 -0.000001972 48 1 0.000002778 -0.000000749 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000035 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 43 DE= -5.68D-11 DEPred=-6.46D-12 R= 8.80D+00 Trust test= 8.80D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00244 0.00273 0.00324 0.00436 0.00851 Eigenvalues --- 0.01003 0.01152 0.01350 0.01489 0.01629 Eigenvalues --- 0.01821 0.01908 0.02053 0.02068 0.02083 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02179 Eigenvalues --- 0.02197 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02411 Eigenvalues --- 0.02475 0.02488 0.03180 0.03295 0.04277 Eigenvalues --- 0.04509 0.04777 0.05238 0.05490 0.05533 Eigenvalues --- 0.05661 0.05916 0.06096 0.06578 0.07014 Eigenvalues --- 0.07289 0.08234 0.09043 0.09334 0.12618 Eigenvalues --- 0.14725 0.15463 0.15815 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16011 0.16040 0.16110 0.16740 0.18244 Eigenvalues --- 0.19301 0.20969 0.21068 0.22028 0.22171 Eigenvalues --- 0.22866 0.22927 0.23256 0.23501 0.23800 Eigenvalues --- 0.24110 0.24279 0.24737 0.24915 0.24973 Eigenvalues --- 0.25013 0.25103 0.25263 0.25882 0.26789 Eigenvalues --- 0.28191 0.28468 0.29036 0.30362 0.31371 Eigenvalues --- 0.32233 0.32645 0.33460 0.34424 0.34489 Eigenvalues --- 0.34594 0.34704 0.34888 0.35257 0.35312 Eigenvalues --- 0.35360 0.35385 0.35401 0.35429 0.35440 Eigenvalues --- 0.35666 0.35901 0.35954 0.36001 0.36408 Eigenvalues --- 0.39373 0.41088 0.41346 0.41719 0.42315 Eigenvalues --- 0.42916 0.43979 0.45376 0.46213 0.46329 Eigenvalues --- 0.46631 0.46840 0.46933 0.47226 0.47690 Eigenvalues --- 0.47827 0.47969 0.48727 0.51028 0.51726 Eigenvalues --- 0.52591 0.53130 0.54231 0.55536 0.58966 Eigenvalues --- 0.63887 0.64947 1.26002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.19784686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43839181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.518216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972880 6.691882 2 9 0 -2.042499 10.785558 2.824372 3 9 0 2.437553 9.519134 0.032418 4 8 0 1.047520 8.397419 4.476814 5 7 0 1.088616 11.135372 5.110544 6 7 0 2.078641 10.843443 5.978901 7 7 0 2.756065 12.416608 4.498239 8 7 0 -0.525812 7.362375 6.471546 9 7 0 3.815709 4.289779 11.927154 10 6 0 3.051727 11.639087 5.571740 11 6 0 1.512242 12.064731 4.232927 12 6 0 -0.149025 10.399696 5.133797 13 6 0 -0.089736 9.166104 4.189698 14 6 0 -1.387742 8.311802 4.361173 15 6 0 -1.367156 7.088611 3.437480 16 6 0 -1.515320 7.866023 5.789412 17 6 0 -2.201023 7.294469 8.052826 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020136 4.760555 11.221762 20 6 0 0.115652 6.462883 8.663406 21 6 0 -0.086657 6.433756 10.050952 22 6 0 0.860682 5.874089 10.893468 23 6 0 2.039618 5.337502 10.355803 24 6 0 2.257466 5.370848 8.971705 25 6 0 1.301101 5.929656 8.137432 26 6 0 0.045826 9.650212 2.755026 27 6 0 1.187287 9.343376 2.014959 28 6 0 1.327447 9.829056 0.722527 29 6 0 0.361939 10.624956 0.121476 30 6 0 -0.782144 10.938183 0.849594 31 6 0 -0.919449 10.450144 2.139859 32 1 0 4.009163 11.663271 6.073724 33 1 0 0.888019 12.447571 3.438018 34 1 0 0.883793 7.976145 5.342362 35 1 0 -2.247599 8.940687 4.114305 36 1 0 -2.738618 7.099963 8.970157 37 1 0 -0.983360 6.870278 10.480064 38 1 0 0.701965 5.856555 11.966865 39 1 0 3.172418 4.956763 8.560389 40 1 0 1.461721 5.952137 7.064902 41 1 0 1.964085 8.734169 2.460244 42 1 0 0.507699 10.988525 -0.889981 43 1 0 -1.569450 11.556201 0.430760 44 1 0 -0.968704 11.062315 4.851987 45 1 0 -0.299197 10.072553 6.164126 46 1 0 -0.480907 6.483539 3.640647 47 1 0 -2.257151 6.472972 3.592357 48 1 0 -1.339876 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789894 0.000000 5 N 5.402643 3.892664 5.497201 2.810639 0.000000 6 N 5.873971 5.190202 6.102727 3.050001 1.348857 7 N 7.592663 5.337450 5.332950 4.367317 2.190175 8 N 2.554329 5.226892 7.409150 2.743291 4.323680 9 N 9.347557 12.624357 13.066377 8.946684 10.038195 10 C 7.160620 5.850444 5.962843 3.965365 2.078518 11 C 6.566330 4.031935 4.998053 3.704675 1.346617 12 C 4.052661 3.011242 5.787041 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745289 3.807809 5.654883 2.936640 5.020582 16 C 1.737581 4.194409 7.176416 2.928044 4.234381 17 C 1.716066 6.288845 9.528508 4.955542 5.850751 18 C 2.542776 6.302969 8.769449 4.044554 5.262196 19 C 8.187575 11.508566 12.173122 7.912795 9.039693 20 C 3.981365 7.578750 9.445943 4.705142 5.949928 21 C 4.703010 8.659502 10.782496 6.017753 6.920556 22 C 6.077383 9.882373 11.564397 6.897504 7.821461 23 C 6.762400 10.152215 11.145254 6.701483 7.876068 24 C 6.290490 9.251945 9.856549 5.552311 7.035945 25 C 4.973135 7.936501 8.936841 4.422023 6.025502 26 C 5.250413 2.378007 3.626311 2.353176 2.973479 27 C 6.422952 3.628575 2.350430 2.641041 3.578217 28 C 7.600883 4.085240 1.343368 4.027731 4.584561 29 C 7.841016 3.621154 2.353497 4.939727 5.067483 30 C 6.915769 2.347666 3.612191 4.791646 4.657716 31 C 5.583107 1.357314 4.071554 3.680218 3.650594 32 H 7.942145 6.924687 6.600353 4.689055 3.120255 33 H 6.760063 3.424440 4.751306 4.184288 2.135287 34 H 4.108086 4.774543 5.743735 0.976449 3.174336 35 H 2.853263 2.260430 6.240758 3.359221 4.115758 36 H 2.453349 7.199922 10.607936 6.017339 6.769701 37 H 4.429220 8.663764 11.308067 6.518868 7.163508 38 H 6.780964 10.743013 12.603879 7.916834 8.661671 39 H 7.116278 9.699077 9.699564 5.747077 7.376915 40 H 4.908822 7.322815 7.945537 3.584574 5.551996 41 H 6.564433 4.515917 2.595127 2.240545 3.681890 42 H 8.880135 4.510113 2.595046 5.983955 6.030367 43 H 7.353758 2.558719 4.512693 5.761683 5.398407 44 H 4.128073 2.311029 6.100183 3.362675 2.074790 45 H 3.458546 3.834246 6.737501 2.732534 2.040991 46 H 4.225564 4.648897 5.545409 2.588089 5.124798 47 H 3.521808 4.385690 6.632686 3.925126 5.936079 48 H 4.644692 3.483510 4.930925 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375352 6.341129 0.000000 9 N 9.019403 11.061509 7.619272 0.000000 10 C 1.321260 1.358072 5.647894 9.746142 0.000000 11 C 2.204717 1.319584 5.592605 11.178415 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273617 4.331230 2.941162 9.944812 4.230187 14 C 4.587162 5.834325 2.469415 10.024801 5.678485 15 C 5.694831 6.820096 3.160437 10.332963 6.692416 16 C 4.670919 6.373356 1.303110 8.881513 5.928011 17 C 5.933962 7.965181 2.304646 7.761420 7.254163 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085513 10.192675 6.473620 1.162818 8.901570 20 C 5.499927 7.730927 2.454549 5.391183 6.706119 21 C 6.380866 8.643391 3.723888 4.831690 7.550383 22 C 7.094425 9.343232 4.867315 3.508665 8.145961 23 C 7.033789 9.216187 5.076317 2.592560 7.976316 24 C 6.240044 8.360815 4.238350 3.511625 7.175057 25 C 5.423018 7.578996 2.857529 4.834713 6.499621 26 C 3.993684 4.247014 4.401533 11.272720 4.574380 27 C 4.330999 4.251176 5.169163 11.432369 4.625702 28 C 5.405807 4.795037 6.524592 12.744360 5.455660 29 C 6.107719 5.300746 7.194159 13.836077 6.161883 30 C 5.873913 5.293134 6.667717 13.713273 6.122785 31 C 4.886867 4.789399 5.334115 12.496518 5.381602 32 H 2.099530 2.149401 6.262744 9.416392 1.081321 33 H 3.232166 2.148167 6.087728 12.132039 3.144527 34 H 3.170842 4.892407 1.907553 8.095981 4.262593 35 H 5.080704 6.104595 3.318465 10.928644 6.122773 36 H 6.794647 8.857556 3.347899 7.720115 8.104381 37 H 6.739610 8.973700 4.064446 5.637740 7.944502 38 H 7.913280 10.150566 5.828675 3.485938 8.936257 39 H 6.520233 8.504334 4.881305 3.491962 7.321206 40 H 5.048254 7.074777 2.508213 5.652096 6.090900 41 H 4.104035 4.282640 4.916497 10.620899 4.393509 42 H 7.047726 6.010614 8.270984 14.835601 6.974894 43 H 6.678208 5.999564 7.427547 14.627642 6.913163 44 H 3.256401 3.979088 4.063088 10.900268 4.124873 45 H 2.506530 4.195760 2.736955 9.142506 3.746151 46 H 5.570232 6.812837 2.964517 9.588519 6.541277 47 H 6.602704 7.828139 3.475386 10.541101 7.667523 48 H 6.034201 6.809734 4.161730 11.278817 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150900 4.730102 4.783755 3.914677 4.694585 18 C 6.590864 4.327565 4.230883 3.663404 4.349269 19 C 10.220985 8.882950 8.861720 8.894291 9.233808 20 C 7.277383 5.294024 5.231028 4.918120 5.468140 21 C 8.253107 6.317514 6.466842 6.131351 6.768052 22 C 9.116544 7.394216 7.528691 7.325894 7.875918 23 C 9.111715 7.595085 7.563941 7.518567 7.907951 24 C 8.235256 6.768312 6.540713 6.572196 6.834928 25 C 7.275223 5.577270 5.290901 5.211970 5.527415 26 C 3.188177 2.501648 1.520204 2.534989 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786863 4.705518 29 C 4.505572 5.043330 4.345421 5.136837 5.146979 30 C 4.240314 4.364080 3.843954 4.426716 4.675318 31 C 3.591789 3.091887 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156197 6.579647 7.535390 33 H 1.080788 2.853931 3.505575 4.809978 5.814144 34 H 4.282794 2.642690 1.921561 2.497052 3.079459 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684355 5.842800 4.953398 5.700136 37 H 8.499240 6.460300 6.755597 6.299392 7.056412 38 H 9.950467 8.249553 8.489066 8.260851 8.862823 39 H 8.485654 7.238718 6.889350 7.048742 7.169149 40 H 6.736946 5.109252 4.582947 4.582315 4.738387 41 H 3.799896 3.793033 2.719514 3.876425 3.841877 42 H 5.330245 6.088013 5.429666 6.191297 6.119749 43 H 4.920560 5.047144 4.693797 5.099734 5.388938 44 H 2.746482 1.091034 2.192448 2.825211 4.236735 45 H 3.313550 1.091400 2.182634 2.745144 4.180795 46 H 5.955933 4.204274 2.765977 2.164267 1.092165 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219633 6.713636 27 C 4.871668 7.220423 6.527387 10.446378 7.324445 28 C 6.132548 8.521005 7.886760 11.780867 8.709600 29 C 6.577332 8.975925 8.529582 12.832519 9.505160 30 C 5.863234 8.196123 7.934670 12.657104 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715332 32 H 6.709682 7.846635 6.941169 8.667638 6.993562 33 H 5.682928 7.575823 7.146217 11.145528 7.982338 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678276 6.859640 42 H 7.645711 10.047737 9.610020 13.848980 10.578390 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375476 5.095160 4.964201 9.808010 6.071040 45 H 2.547182 3.860295 3.476800 8.050774 4.410013 46 H 2.756531 4.804553 4.176142 8.526387 5.058104 47 H 2.705172 4.535835 4.423702 9.433449 5.598736 48 H 3.435112 5.728534 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963621 7.864567 6.662473 27 C 8.640950 9.537848 9.292104 8.082239 7.010786 28 C 10.027327 10.922805 10.652759 9.422818 8.377758 29 C 10.787117 11.783687 11.641015 10.465430 9.337205 30 C 10.268328 11.367644 11.388502 10.305491 9.085033 31 C 8.911247 10.036674 10.119137 9.086592 7.831765 32 H 7.742216 8.164403 7.888641 7.145721 6.668345 33 H 8.991489 9.939575 9.986742 9.087194 8.046014 34 H 5.048917 5.935819 5.782125 4.674043 3.489223 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192453 8.973116 8.595516 7.334652 6.366733 42 H 11.866052 12.850358 12.678663 11.483589 10.378623 43 H 10.999374 12.151551 12.255778 11.218361 9.964480 44 H 7.016467 8.170914 8.492084 7.731303 6.503104 45 H 5.328549 6.429548 6.742471 6.043596 4.859885 46 H 6.422611 7.400993 7.263593 6.095650 4.868615 47 H 6.813666 7.961518 8.092943 7.108715 5.797763 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547451 5.460629 6.260293 7.057592 7.125581 33 H 3.000164 3.427928 3.797843 3.820751 3.430399 34 H 3.193587 3.610130 4.997298 5.877600 5.633292 35 H 2.758780 4.045721 5.007426 5.058570 4.098279 36 H 7.272191 8.295807 9.591884 10.016895 9.192566 37 H 8.274265 9.082176 10.454842 11.099899 10.456303 38 H 9.984004 10.556225 11.941823 12.773664 12.313376 39 H 8.093596 8.125625 9.411442 10.547154 10.529592 40 H 5.852825 6.089150 7.434666 8.441322 8.278022 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956232 4.883203 4.933520 4.008660 45 H 3.452445 4.467317 5.684740 6.103759 5.406182 46 H 3.330104 3.688415 4.793543 5.499662 5.265413 47 H 4.012441 4.753058 5.687580 6.012123 5.443942 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888529 4.860061 0.000000 35 H 2.817957 7.099215 4.752652 3.499155 0.000000 36 H 7.822152 8.645556 8.506114 5.201005 5.216192 37 H 9.076262 8.204504 9.175983 5.577202 6.812325 38 H 10.968140 8.909804 10.780415 6.957712 8.937253 39 H 9.388494 7.201451 9.357851 4.970932 8.063244 40 H 7.082238 6.331583 7.461507 2.719882 5.603260 41 H 3.370755 5.081262 3.987897 3.169894 4.529553 42 H 3.392128 7.823600 4.583125 6.932386 6.068623 43 H 2.137027 7.935707 3.984633 6.554314 4.568293 44 H 2.780794 5.160712 2.713975 3.632720 2.584773 45 H 4.089256 4.593530 3.805504 2.543558 3.046171 46 H 4.263641 7.273941 6.122475 2.643126 3.063190 47 H 4.440394 8.506649 6.753648 3.897125 2.522329 48 H 3.087821 7.768078 5.614741 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195426 8.745228 10.012464 7.276031 5.403235 42 H 11.085207 12.184462 13.844614 11.523557 9.463378 43 H 9.702902 11.103598 13.066255 11.494728 9.198118 44 H 5.982655 7.017738 8.972880 8.257052 6.076009 45 H 4.760344 5.417560 7.242150 6.630648 4.570564 46 H 5.820732 6.868744 8.433161 6.315195 3.972621 47 H 5.435593 7.015761 8.903298 7.514017 5.114671 48 H 6.733540 8.114915 9.912833 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542297 7.158946 6.056917 1.774706 0.000000 46 H 3.526566 6.465201 6.100836 4.761353 4.391126 47 H 4.920724 6.937288 6.025600 4.930400 4.837827 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923151345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379411559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000164 -0.000002977 -0.000002110 2 9 -0.000000306 -0.000001476 -0.000000925 3 9 0.000002411 0.000002901 0.000001473 4 8 0.000000714 0.000000794 0.000000394 5 7 -0.000002090 0.000000841 0.000000940 6 7 -0.000002182 0.000001254 0.000001545 7 7 -0.000002840 0.000002231 0.000002326 8 7 0.000000365 -0.000000882 -0.000000783 9 7 -0.000000341 0.000001561 0.000001208 10 6 -0.000002593 0.000002317 0.000002253 11 6 -0.000002104 0.000001198 0.000001332 12 6 -0.000001428 -0.000000368 0.000000101 13 6 0.000000302 -0.000000078 -0.000000143 14 6 0.000000797 -0.000001257 -0.000001047 15 6 0.000002401 -0.000001021 -0.000001343 16 6 0.000000207 -0.000001623 -0.000001329 17 6 -0.000000529 -0.000002628 -0.000001795 18 6 -0.000000149 -0.000001593 -0.000000935 19 6 -0.000000124 0.000000972 0.000000980 20 6 -0.000000168 -0.000000828 -0.000000577 21 6 -0.000001022 -0.000001298 -0.000000751 22 6 -0.000001156 -0.000000608 -0.000000186 23 6 -0.000000326 0.000000434 0.000000317 24 6 0.000000528 0.000000885 0.000000341 25 6 0.000000538 0.000000294 0.000000054 26 6 0.000000675 0.000000344 0.000000027 27 6 0.000001356 0.000001457 0.000000674 28 6 0.000001764 0.000001789 0.000000894 29 6 0.000001445 0.000001126 0.000000441 30 6 0.000000741 0.000000022 -0.000000190 31 6 0.000000404 -0.000000394 -0.000000295 32 1 -0.000003007 0.000002958 0.000002873 33 1 -0.000002058 0.000000846 0.000001189 34 1 0.000000543 0.000000480 0.000000261 35 1 0.000000467 -0.000001879 -0.000001456 36 1 -0.000000906 -0.000003299 -0.000002138 37 1 -0.000001617 -0.000002144 -0.000001119 38 1 -0.000001653 -0.000001048 -0.000000292 39 1 0.000001160 0.000001698 0.000000965 40 1 0.000001193 0.000000586 0.000000152 41 1 0.000001611 0.000002009 0.000001017 42 1 0.000001743 0.000001463 0.000000610 43 1 0.000000464 -0.000000551 -0.000000522 44 1 -0.000001760 -0.000000960 -0.000000263 45 1 -0.000001733 -0.000000673 -0.000000035 46 1 0.000002794 -0.000000311 -0.000000924 47 1 0.000002848 -0.000001785 -0.000001989 48 1 0.000002784 -0.000000779 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000043 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 44 DE= -5.91D-12 DEPred=-6.52D-12 R= 9.07D-01 Trust test= 9.07D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00219 0.00267 0.00319 0.00451 0.00852 Eigenvalues --- 0.01005 0.01141 0.01351 0.01518 0.01629 Eigenvalues --- 0.01822 0.01909 0.02054 0.02068 0.02095 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02180 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02417 Eigenvalues --- 0.02471 0.02488 0.03184 0.03298 0.04284 Eigenvalues --- 0.04508 0.04777 0.05240 0.05496 0.05537 Eigenvalues --- 0.05661 0.05939 0.06161 0.06592 0.07009 Eigenvalues --- 0.07290 0.08236 0.09056 0.09343 0.12624 Eigenvalues --- 0.14697 0.15479 0.15818 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16011 0.16040 0.16111 0.16716 0.18242 Eigenvalues --- 0.19311 0.20991 0.21067 0.22029 0.22181 Eigenvalues --- 0.22842 0.22936 0.23272 0.23503 0.23803 Eigenvalues --- 0.24103 0.24279 0.24733 0.24909 0.24972 Eigenvalues --- 0.25013 0.25105 0.25263 0.25883 0.26816 Eigenvalues --- 0.28220 0.28466 0.29050 0.30364 0.31360 Eigenvalues --- 0.32234 0.32686 0.33468 0.34427 0.34489 Eigenvalues --- 0.34597 0.34704 0.34885 0.35258 0.35307 Eigenvalues --- 0.35360 0.35386 0.35400 0.35430 0.35440 Eigenvalues --- 0.35666 0.35901 0.35961 0.36007 0.36419 Eigenvalues --- 0.39351 0.41037 0.41340 0.41716 0.42316 Eigenvalues --- 0.42908 0.44004 0.45377 0.46272 0.46349 Eigenvalues --- 0.46632 0.46841 0.46931 0.47233 0.47687 Eigenvalues --- 0.47836 0.47972 0.48732 0.51082 0.51656 Eigenvalues --- 0.52594 0.53170 0.54236 0.55566 0.58993 Eigenvalues --- 0.63898 0.65025 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.42791154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19233192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 -0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00004 -0.00004 2.33739 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00004 -0.00004 -1.81266 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00004 -0.00004 0.27500 D68 -2.86596 -0.00000 0.00000 -0.00003 -0.00003 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.145046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996284 7.972933 6.691900 2 9 0 -2.042503 10.785538 2.824361 3 9 0 2.437569 9.519142 0.032427 4 8 0 1.047530 8.397432 4.476824 5 7 0 1.088598 11.135394 5.110537 6 7 0 2.078626 10.843482 5.978896 7 7 0 2.756031 12.416648 4.498226 8 7 0 -0.525808 7.362368 6.471547 9 7 0 3.815688 4.289709 11.927140 10 6 0 3.051703 11.639137 5.571731 11 6 0 1.512214 12.064753 4.232914 12 6 0 -0.149034 10.399702 5.133793 13 6 0 -0.089731 9.166107 4.189700 14 6 0 -1.387732 8.311797 4.361175 15 6 0 -1.367133 7.088599 3.437491 16 6 0 -1.515312 7.866030 5.789416 17 6 0 -2.201006 7.294517 8.052844 18 6 0 -0.885710 7.039724 7.759752 19 6 0 3.020120 4.760500 11.221751 20 6 0 0.115655 6.462881 8.663409 21 6 0 -0.086642 6.433768 10.050958 22 6 0 0.860691 5.874085 10.893469 23 6 0 2.039609 5.337465 10.355797 24 6 0 2.257445 5.370796 8.971697 25 6 0 1.301086 5.929622 8.137428 26 6 0 0.045831 9.650210 2.755026 27 6 0 1.187298 9.343381 2.014964 28 6 0 1.327457 9.829057 0.722531 29 6 0 0.361944 10.624945 0.121473 30 6 0 -0.782144 10.938165 0.849586 31 6 0 -0.919449 10.450130 2.139853 32 1 0 4.009138 11.663336 6.073717 33 1 0 0.887986 12.447581 3.438003 34 1 0 0.883800 7.976153 5.342369 35 1 0 -2.247593 8.940675 4.114298 36 1 0 -2.738598 7.100033 8.970182 37 1 0 -0.983331 6.870315 10.480074 38 1 0 0.701983 5.856562 11.966867 39 1 0 3.172383 4.956685 8.560375 40 1 0 1.461697 5.952091 7.064897 41 1 0 1.964101 8.734183 2.460255 42 1 0 0.507704 10.988511 -0.889985 43 1 0 -1.569454 11.556174 0.430747 44 1 0 -0.968720 11.062312 4.851979 45 1 0 -0.299202 10.072563 6.164124 46 1 0 -0.480883 6.483533 3.640667 47 1 0 -2.257126 6.472956 3.592366 48 1 0 -1.339848 7.401336 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876300 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789896 0.000000 5 N 5.402604 3.892659 5.497198 2.810643 0.000000 6 N 5.873938 5.190198 6.102721 3.050006 1.348857 7 N 7.592624 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226894 7.409153 2.743296 4.323701 9 N 9.347558 12.624373 13.066383 8.946692 10.038252 10 C 7.160585 5.850437 5.962837 3.965373 2.078518 11 C 6.566289 4.031926 4.998050 3.704681 1.346617 12 C 4.052622 3.011240 5.787040 2.423315 1.439971 13 C 4.016556 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901582 2.439510 3.829681 15 C 3.745311 3.807809 5.654888 2.936640 5.020583 16 C 1.737580 4.194402 7.176418 2.928044 4.234379 17 C 1.716066 6.288830 9.528506 4.955535 5.850727 18 C 2.542776 6.302966 8.769450 4.044552 5.262200 19 C 8.187576 11.508579 12.173127 7.912802 9.039745 20 C 3.981365 7.578753 9.445945 4.705144 5.949950 21 C 4.703011 8.659503 10.782492 6.017748 6.920566 22 C 6.077384 9.882378 11.564394 6.897501 7.821484 23 C 6.762400 10.152225 11.145258 6.701489 7.876114 24 C 6.290489 9.251957 9.856559 5.552324 7.036004 25 C 4.973134 7.936510 8.936850 4.422036 6.025553 26 C 5.250400 2.378007 3.626311 2.353177 2.973477 27 C 6.422945 3.628575 2.350430 2.641043 3.578215 28 C 7.600876 4.085240 1.343368 4.027732 4.584558 29 C 7.841006 3.621154 2.353497 4.939729 5.067478 30 C 6.915754 2.347666 3.612191 4.791647 4.657711 31 C 5.583089 1.357314 4.071554 3.680218 3.650589 32 H 7.942113 6.924681 6.600347 4.689063 3.120255 33 H 6.760021 3.424429 4.751306 4.184293 2.135286 34 H 4.108077 4.774543 5.743736 0.976449 3.174349 35 H 2.853260 2.260424 6.240756 3.359221 4.115757 36 H 2.453349 7.199903 10.607933 6.017331 6.769669 37 H 4.429222 8.663761 11.308058 6.518857 7.163500 38 H 6.780965 10.743017 12.603873 7.916828 8.661686 39 H 7.116277 9.699094 9.699581 5.747098 7.376991 40 H 4.908821 7.322826 7.945553 3.584599 5.552059 41 H 6.564429 4.515917 2.595127 2.240547 3.681890 42 H 8.880125 4.510113 2.595046 5.983956 6.030362 43 H 7.353740 2.558719 4.512693 5.761683 5.398401 44 H 4.128024 2.311028 6.100185 3.362675 2.074789 45 H 3.458503 3.834247 6.737499 2.732532 2.040991 46 H 4.225586 4.648898 5.545420 2.588091 5.124802 47 H 3.521845 4.385687 6.632691 3.925128 5.936080 48 H 4.644712 3.483513 4.930928 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375379 6.341152 0.000000 9 N 9.019475 11.061590 7.619273 0.000000 10 C 1.321260 1.358072 5.647921 9.746229 0.000000 11 C 2.204717 1.319584 5.592623 11.178479 2.084132 12 C 2.423553 3.593246 3.340202 9.959950 3.460160 13 C 3.273619 4.331231 2.941168 9.944825 4.230189 14 C 4.587166 5.834326 2.469413 10.024799 5.678488 15 C 5.694835 6.820099 3.160423 10.332936 6.692421 16 C 4.670922 6.373356 1.303110 8.881513 5.928014 17 C 5.933942 7.965158 2.304646 7.761421 7.254143 18 C 5.140750 7.267127 1.375900 6.858050 6.437799 19 C 8.085580 10.192749 6.473621 1.162818 8.901650 20 C 5.499958 7.730956 2.454549 5.391183 6.706152 21 C 6.380882 8.643406 3.723888 4.831691 7.550400 22 C 7.094455 9.343263 4.867315 3.508666 8.145996 23 C 7.033848 9.216248 5.076317 2.592560 7.976384 24 C 6.240122 8.360895 4.238349 3.511626 7.175145 25 C 5.423085 7.579061 2.857528 4.834713 6.499694 26 C 3.993681 4.247011 4.401537 11.272731 4.574377 27 C 4.330995 4.251174 5.169166 11.432378 4.625699 28 C 5.405801 4.795031 6.524595 12.744369 5.455654 29 C 6.107713 5.300737 7.194161 13.836088 6.161875 30 C 5.873907 5.293124 6.667719 13.713286 6.122777 31 C 4.886863 4.789391 5.334117 12.496532 5.381596 32 H 2.099530 2.149401 6.262773 9.416494 1.081321 33 H 3.232166 2.148167 6.087742 12.132096 3.144527 34 H 3.170860 4.892425 1.907556 8.095989 4.262612 35 H 5.080706 6.104592 3.318466 10.928648 6.122773 36 H 6.794619 8.857523 3.347899 7.720116 8.104351 37 H 6.739603 8.973692 4.064447 5.637740 7.944495 38 H 7.913300 10.150588 5.828676 3.485939 8.936281 39 H 6.520331 8.504437 4.881304 3.491963 7.321320 40 H 5.048337 7.074857 2.508211 5.652096 6.090990 41 H 4.104033 4.282642 4.916501 10.620905 4.393509 42 H 7.047719 6.010604 8.270986 14.835612 6.974885 43 H 6.678202 5.999552 7.427549 14.627656 6.913154 44 H 3.256401 3.979088 4.063097 10.900303 4.124872 45 H 2.506530 4.195760 2.736972 9.142542 3.746151 46 H 5.570238 6.812846 2.964498 9.588483 6.541286 47 H 6.602709 7.828142 3.475370 10.541067 7.667528 48 H 6.034202 6.809735 4.161718 11.278789 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952296 2.506307 1.501619 2.481513 17 C 7.150875 4.730077 4.783745 3.914677 4.694596 18 C 6.590868 4.327564 4.230882 3.663403 4.349264 19 C 10.221043 8.882983 8.861732 8.894289 9.233783 20 C 7.277405 5.294036 5.231032 4.918118 5.468127 21 C 8.253118 6.317519 6.466841 6.131350 6.768043 22 C 9.116569 7.394229 7.528694 7.325893 7.875903 23 C 9.111764 7.595113 7.563951 7.518565 7.907928 24 C 8.235319 6.768349 6.540728 6.572192 6.834899 25 C 7.275275 5.577302 5.290914 5.211966 5.527390 26 C 3.188173 2.501648 1.520204 2.534989 3.004011 27 C 3.525725 3.553687 2.528182 3.633133 3.692255 28 C 4.165965 4.686672 3.803838 4.786864 4.705522 29 C 4.505565 5.043330 4.345421 5.136836 5.146982 30 C 4.240305 4.364080 3.843954 4.426714 4.675321 31 C 3.591782 3.091886 2.557151 3.118659 3.631003 32 H 3.127989 4.446416 5.156200 6.579652 7.535396 33 H 1.080788 2.853931 3.505574 4.809975 5.814143 34 H 4.282808 2.642696 1.921562 2.497050 3.079450 35 H 4.889793 2.751741 2.170915 1.093524 2.159505 36 H 8.072146 5.684324 5.842787 4.953398 5.700150 37 H 8.499231 6.460291 6.755590 6.299392 7.056410 38 H 9.950484 8.249561 8.489066 8.260850 8.862811 39 H 8.485735 7.238765 6.889371 7.048738 7.169115 40 H 6.737011 5.109292 4.582968 4.582311 4.738355 41 H 3.799897 3.793032 2.719515 3.876427 3.841882 42 H 5.330237 6.088012 5.429666 6.191296 6.119753 43 H 4.920550 5.047144 4.693797 5.099732 5.388940 44 H 2.746482 1.091034 2.192448 2.825207 4.236733 45 H 3.313551 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715865 3.508201 2.174453 1.093202 48 H 5.768583 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451730 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218074 5.720987 10.219643 6.713638 27 C 4.871669 7.220418 6.527387 10.446385 7.324447 28 C 6.132548 8.521000 7.886759 11.780875 8.709602 29 C 6.577331 8.975918 8.529581 12.832528 9.505162 30 C 5.863230 8.196112 7.934668 12.657115 9.049312 31 C 4.511313 6.823764 6.573833 11.418099 7.715335 32 H 6.709687 7.846617 6.941184 8.667730 6.993600 33 H 5.682922 7.575797 7.146218 11.145580 7.982356 34 H 2.442890 4.162611 3.138758 7.033592 3.729524 35 H 2.120641 4.268975 4.331013 9.784608 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672938 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893190 7.120239 6.251182 9.678282 6.859642 42 H 7.645710 10.047730 9.610019 13.848989 10.578391 43 H 6.506568 8.755395 8.635979 13.553271 9.826391 44 H 3.375465 5.095129 4.964196 9.808041 6.071049 45 H 2.547178 3.860267 3.476799 8.050808 4.410027 46 H 2.756531 4.804563 4.176133 8.526353 5.058085 47 H 2.705175 4.535854 4.423699 9.433417 5.598720 48 H 3.435113 5.728543 5.400637 10.196862 6.507669 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963629 7.864580 6.662484 27 C 8.640947 9.537847 9.292109 8.082251 7.010796 28 C 10.027323 10.922804 10.652764 9.422829 8.377768 29 C 10.787115 11.783688 11.641022 10.465441 9.337215 30 C 10.268327 11.367646 11.388511 10.305502 9.085042 31 C 8.911246 10.036677 10.119146 9.086605 7.831774 32 H 7.742237 8.164444 7.888720 7.145822 6.668427 33 H 8.991497 9.939596 9.986785 9.087248 8.046058 34 H 5.048912 5.935818 5.782130 4.674057 3.489237 35 H 6.796927 8.063656 8.385674 7.525538 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595521 7.334664 6.366745 42 H 11.866050 12.850359 12.678670 11.483600 10.378632 43 H 10.999374 12.151555 12.255787 11.218373 9.964488 44 H 7.016470 8.170926 8.492110 7.731336 6.503130 45 H 5.328554 6.429562 6.742501 6.043635 4.859919 46 H 6.422595 7.400971 7.263561 6.095613 4.868582 47 H 6.813658 7.961503 8.092915 7.108678 5.797730 48 H 7.822453 8.914984 8.895378 7.770264 6.493746 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547448 5.460626 6.260286 7.057583 7.125573 33 H 3.000161 3.427927 3.797841 3.820745 3.430390 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758778 4.045720 5.007424 5.058567 4.098274 36 H 7.272180 8.295801 9.591878 10.016886 9.192553 37 H 8.274259 9.082168 10.454834 11.099893 10.456298 38 H 9.984003 10.556221 11.941819 12.773662 12.313377 39 H 8.093614 8.125643 9.411459 10.547170 10.529608 40 H 5.852841 6.089168 7.434682 8.441336 8.278034 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008662 45 H 3.452445 4.467316 5.684739 6.103758 5.406183 46 H 3.330110 3.688424 4.793552 5.499670 5.265419 47 H 4.012443 4.753062 5.687584 6.012124 5.443942 48 H 2.666550 3.209200 3.973683 4.293694 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421691 0.000000 33 H 2.990289 4.159761 0.000000 34 H 4.430393 4.888550 4.860072 0.000000 35 H 2.817953 7.099217 4.752644 3.499154 0.000000 36 H 7.822138 8.645529 8.506079 5.200997 5.216191 37 H 9.076258 8.204498 9.175974 5.577192 6.812331 38 H 10.968141 8.909832 10.780429 6.957708 8.937258 39 H 9.388511 7.201583 9.357921 4.970952 8.063244 40 H 7.082251 6.331683 7.461562 2.719907 5.603258 41 H 3.370755 5.081261 3.987899 3.169896 4.529553 42 H 3.392128 7.823590 4.583119 6.932386 6.068619 43 H 2.137027 7.935697 3.984622 6.554315 4.568288 44 H 2.780796 5.160711 2.713975 3.632724 2.584769 45 H 4.089257 4.593530 3.805504 2.543562 3.046175 46 H 4.263646 7.273951 6.122479 2.643116 3.063190 47 H 4.440393 8.506657 6.753644 3.897118 2.522328 48 H 3.087824 7.768080 5.614739 3.740202 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745219 10.012458 7.276050 5.403256 42 H 11.085198 12.184456 13.844612 11.523573 9.463391 43 H 9.702888 11.103594 13.066257 11.494744 9.198129 44 H 5.982617 7.017728 8.972887 8.257094 6.076042 45 H 4.760309 5.417550 7.242159 6.630696 4.570607 46 H 5.820745 6.868736 8.433141 6.315151 3.972580 47 H 5.435618 7.015766 8.903288 7.513971 5.114628 48 H 6.733553 8.114913 9.912820 8.025277 5.639134 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526576 6.465210 6.100841 4.761352 4.391125 47 H 4.920729 6.937290 6.025598 4.930396 4.837828 48 H 3.563346 5.200215 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919826015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376086081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000031 0.000014 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3313. 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 3.66D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000434 -0.000003163 -0.000002138 2 9 -0.000000377 -0.000001385 -0.000000978 3 9 0.000002386 0.000002883 0.000001495 4 8 0.000000677 0.000000856 0.000000326 5 7 -0.000001797 0.000000440 0.000001152 6 7 -0.000002419 0.000001440 0.000001414 7 7 -0.000002501 0.000002267 0.000002239 8 7 0.000000390 -0.000001008 -0.000000683 9 7 -0.000000310 0.000001578 0.000001228 10 6 -0.000002743 0.000002217 0.000002282 11 6 -0.000002357 0.000001317 0.000001498 12 6 -0.000001285 -0.000000187 0.000000132 13 6 0.000000151 -0.000000149 -0.000000080 14 6 0.000000823 -0.000001162 -0.000001162 15 6 0.000002437 -0.000001030 -0.000001300 16 6 0.000000544 -0.000001564 -0.000001114 17 6 -0.000000462 -0.000002706 -0.000001735 18 6 -0.000000133 -0.000001385 -0.000001181 19 6 -0.000000436 0.000001127 0.000000714 20 6 -0.000000233 -0.000000874 -0.000000546 21 6 -0.000000977 -0.000001289 -0.000000651 22 6 -0.000000985 -0.000000742 -0.000000231 23 6 -0.000000238 0.000000410 0.000000372 24 6 0.000000577 0.000000876 0.000000595 25 6 0.000000534 0.000000226 0.000000028 26 6 0.000000677 0.000000285 0.000000145 27 6 0.000001375 0.000001410 0.000000709 28 6 0.000001805 0.000001833 0.000000764 29 6 0.000001405 0.000001130 0.000000516 30 6 0.000000743 0.000000033 -0.000000182 31 6 0.000000407 -0.000000370 -0.000000451 32 1 -0.000002991 0.000002935 0.000002839 33 1 -0.000002103 0.000000903 0.000001088 34 1 0.000000503 0.000000473 0.000000210 35 1 0.000000440 -0.000001913 -0.000001454 36 1 -0.000000922 -0.000003299 -0.000002141 37 1 -0.000001629 -0.000002148 -0.000001151 38 1 -0.000001670 -0.000001042 -0.000000365 39 1 0.000001111 0.000001767 0.000000966 40 1 0.000001199 0.000000636 0.000000149 41 1 0.000001646 0.000001945 0.000001031 42 1 0.000001746 0.000001455 0.000000620 43 1 0.000000494 -0.000000557 -0.000000504 44 1 -0.000001764 -0.000000991 -0.000000244 45 1 -0.000001715 -0.000000681 -0.000000110 46 1 0.000002805 -0.000000294 -0.000000899 47 1 0.000002829 -0.000001771 -0.000001967 48 1 0.000002774 -0.000000732 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001412 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 0.000000053 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 45 DE= 1.41D-11 DEPred=-1.15D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00273 0.00325 0.00437 0.00852 Eigenvalues --- 0.01005 0.01154 0.01350 0.01489 0.01629 Eigenvalues --- 0.01822 0.01909 0.02053 0.02068 0.02083 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02179 Eigenvalues --- 0.02197 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02414 Eigenvalues --- 0.02478 0.02488 0.03180 0.03303 0.04297 Eigenvalues --- 0.04512 0.04777 0.05237 0.05490 0.05529 Eigenvalues --- 0.05661 0.05921 0.06085 0.06573 0.07017 Eigenvalues --- 0.07278 0.08235 0.09048 0.09333 0.12619 Eigenvalues --- 0.14724 0.15461 0.15813 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16011 0.16040 0.16110 0.16752 0.18237 Eigenvalues --- 0.19291 0.20985 0.21071 0.22028 0.22171 Eigenvalues --- 0.22860 0.22928 0.23256 0.23501 0.23801 Eigenvalues --- 0.24111 0.24268 0.24735 0.24923 0.24974 Eigenvalues --- 0.25013 0.25106 0.25267 0.25882 0.26775 Eigenvalues --- 0.28195 0.28466 0.29038 0.30356 0.31339 Eigenvalues --- 0.32236 0.32650 0.33461 0.34422 0.34489 Eigenvalues --- 0.34595 0.34706 0.34892 0.35257 0.35314 Eigenvalues --- 0.35360 0.35383 0.35398 0.35429 0.35439 Eigenvalues --- 0.35666 0.35901 0.35955 0.36002 0.36412 Eigenvalues --- 0.39367 0.41077 0.41347 0.41718 0.42316 Eigenvalues --- 0.42913 0.43983 0.45377 0.46190 0.46329 Eigenvalues --- 0.46624 0.46843 0.46935 0.47219 0.47683 Eigenvalues --- 0.47826 0.47966 0.48708 0.51035 0.51754 Eigenvalues --- 0.52592 0.53112 0.54229 0.55539 0.58961 Eigenvalues --- 0.63881 0.64889 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.03494926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46494006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33739 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81266 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27500 0.00000 0.00000 0.00004 0.00004 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.536075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972876 6.691881 2 9 0 -2.042500 10.785559 2.824370 3 9 0 2.437553 9.519133 0.032419 4 8 0 1.047519 8.397419 4.476813 5 7 0 1.088616 11.135371 5.110546 6 7 0 2.078640 10.843440 5.978903 7 7 0 2.756068 12.416604 4.498242 8 7 0 -0.525812 7.362376 6.471546 9 7 0 3.815712 4.289785 11.927154 10 6 0 3.051728 11.639083 5.571743 11 6 0 1.512245 12.064728 4.232929 12 6 0 -0.149026 10.399696 5.133797 13 6 0 -0.089737 9.166105 4.189697 14 6 0 -1.387743 8.311803 4.361173 15 6 0 -1.367158 7.088612 3.437479 16 6 0 -1.515321 7.866023 5.789411 17 6 0 -2.201024 7.294466 8.052825 18 6 0 -0.885718 7.039709 7.759743 19 6 0 3.020138 4.760560 11.221762 20 6 0 0.115653 6.462884 8.663405 21 6 0 -0.086656 6.433756 10.050952 22 6 0 0.860683 5.874091 10.893467 23 6 0 2.039620 5.337504 10.355803 24 6 0 2.257467 5.370851 8.971704 25 6 0 1.301102 5.929658 8.137431 26 6 0 0.045824 9.650213 2.755025 27 6 0 1.187286 9.343376 2.014959 28 6 0 1.327446 9.829055 0.722527 29 6 0 0.361939 10.624955 0.121476 30 6 0 -0.782144 10.938184 0.849594 31 6 0 -0.919450 10.450145 2.139858 32 1 0 4.009163 11.663265 6.073729 33 1 0 0.888023 12.447570 3.438019 34 1 0 0.883792 7.976145 5.342361 35 1 0 -2.247601 8.940688 4.114306 36 1 0 -2.738619 7.099959 8.970156 37 1 0 -0.983360 6.870278 10.480063 38 1 0 0.701966 5.856556 11.966864 39 1 0 3.172420 4.956767 8.560388 40 1 0 1.461722 5.952139 7.064902 41 1 0 1.964084 8.734168 2.460245 42 1 0 0.507700 10.988524 -0.889981 43 1 0 -1.569449 11.556202 0.430759 44 1 0 -0.968703 11.062317 4.851986 45 1 0 -0.299199 10.072552 6.164126 46 1 0 -0.480909 6.483540 3.640645 47 1 0 -2.257153 6.472972 3.592356 48 1 0 -1.339879 7.401357 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876328 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789893 0.000000 5 N 5.402646 3.892666 5.497202 2.810638 0.000000 6 N 5.873972 5.190204 6.102728 3.050001 1.348857 7 N 7.592665 5.337453 5.332951 4.367315 2.190175 8 N 2.554329 5.226893 7.409149 2.743291 4.323678 9 N 9.347558 12.624358 13.066374 8.946683 10.038190 10 C 7.160621 5.850446 5.962845 3.965364 2.078518 11 C 6.566333 4.031938 4.998054 3.704673 1.346617 12 C 4.052664 3.011243 5.787040 2.423315 1.439971 13 C 4.016573 2.880978 4.877990 1.402378 2.472749 14 C 2.852112 2.984952 5.901580 2.439509 3.829681 15 C 3.745287 3.807809 5.654883 2.936640 5.020582 16 C 1.737581 4.194410 7.176416 2.928044 4.234381 17 C 1.716066 6.288848 9.528508 4.955542 5.850751 18 C 2.542776 6.302971 8.769448 4.044554 5.262194 19 C 8.187575 11.508567 12.173119 7.912794 9.039688 20 C 3.981365 7.578752 9.445941 4.705142 5.949925 21 C 4.703010 8.659503 10.782494 6.017753 6.920553 22 C 6.077383 9.882374 11.564395 6.897503 7.821458 23 C 6.762400 10.152215 11.145251 6.701482 7.876064 24 C 6.290490 9.251946 9.856546 5.552310 7.035940 25 C 4.973135 7.936502 8.936838 4.422022 6.025498 26 C 5.250414 2.378007 3.626311 2.353175 2.973480 27 C 6.422952 3.628575 2.350430 2.641040 3.578218 28 C 7.600883 4.085240 1.343368 4.027729 4.584562 29 C 7.841018 3.621154 2.353497 4.939726 5.067485 30 C 6.915771 2.347666 3.612191 4.791646 4.657718 31 C 5.583109 1.357314 4.071554 3.680218 3.650596 32 H 7.942145 6.924689 6.600356 4.689054 3.120255 33 H 6.760068 3.424443 4.751306 4.184286 2.135287 34 H 4.108086 4.774544 5.743733 0.976449 3.174334 35 H 2.853264 2.260431 6.240758 3.359221 4.115759 36 H 2.453349 7.199925 10.607936 6.017340 6.769702 37 H 4.429220 8.663766 11.308066 6.518868 7.163506 38 H 6.780964 10.743014 12.603877 7.916834 8.661668 39 H 7.116278 9.699078 9.699561 5.747076 7.376910 40 H 4.908822 7.322816 7.945534 3.584573 5.551991 41 H 6.564432 4.515917 2.595127 2.240544 3.681890 42 H 8.880136 4.510113 2.595046 5.983954 6.030369 43 H 7.353761 2.558719 4.512692 5.761682 5.398409 44 H 4.128078 2.311030 6.100183 3.362675 2.074790 45 H 3.458548 3.834246 6.737501 2.732535 2.040991 46 H 4.225563 4.648897 5.545407 2.588089 5.124797 47 H 3.521805 4.385691 6.632685 3.925126 5.936079 48 H 4.644691 3.483509 4.930925 3.323393 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375348 6.341126 0.000000 9 N 9.019396 11.061499 7.619272 0.000000 10 C 1.321260 1.358072 5.647890 9.746133 0.000000 11 C 2.204717 1.319584 5.592602 11.178408 2.084132 12 C 2.423553 3.593246 3.340187 9.959913 3.460160 13 C 3.273618 4.331230 2.941161 9.944811 4.230187 14 C 4.587162 5.834325 2.469415 10.024802 5.678484 15 C 5.694831 6.820096 3.160438 10.332964 6.692416 16 C 4.670918 6.373356 1.303110 8.881513 5.928010 17 C 5.933961 7.965181 2.304645 7.761420 7.254162 18 C 5.140737 7.267117 1.375900 6.858050 6.437784 19 C 8.085506 10.192667 6.473620 1.162818 8.901561 20 C 5.499922 7.730922 2.454549 5.391183 6.706113 21 C 6.380862 8.643386 3.723888 4.831690 7.550377 22 C 7.094419 9.343225 4.867315 3.508665 8.145954 23 C 7.033782 9.216179 5.076317 2.592560 7.976307 24 C 6.240037 8.360807 4.238350 3.511626 7.175048 25 C 5.423012 7.578990 2.857529 4.834713 6.499613 26 C 3.993685 4.247016 4.401533 11.272719 4.574381 27 C 4.331000 4.251177 5.169162 11.432367 4.625703 28 C 5.405808 4.795039 6.524591 12.744358 5.455662 29 C 6.107721 5.300749 7.194158 13.836075 6.161886 30 C 5.873915 5.293137 6.667717 13.713272 6.122788 31 C 4.886869 4.789402 5.334115 12.496518 5.381604 32 H 2.099530 2.149402 6.262739 9.416380 1.081321 33 H 3.232165 2.148167 6.087726 12.132033 3.144527 34 H 3.170840 4.892405 1.907552 8.095981 4.262590 35 H 5.080703 6.104596 3.318465 10.928644 6.122773 36 H 6.794647 8.857557 3.347899 7.720115 8.104380 37 H 6.739607 8.973697 4.064446 5.637740 7.944498 38 H 7.913274 10.150560 5.828675 3.485938 8.936250 39 H 6.520225 8.504325 4.881305 3.491963 7.321196 40 H 5.048247 7.074770 2.508213 5.652096 6.090892 41 H 4.104036 4.282640 4.916495 10.620896 4.393510 42 H 7.047728 6.010617 8.270984 14.835599 6.974897 43 H 6.678210 5.999568 7.427548 14.627641 6.913167 44 H 3.256401 3.979089 4.063088 10.900267 4.124873 45 H 2.506530 4.195760 2.736954 9.142504 3.746151 46 H 5.570231 6.812836 2.964518 9.588521 6.541276 47 H 6.602704 7.828139 3.475387 10.541103 7.667522 48 H 6.034201 6.809735 4.161731 11.278818 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952303 2.506309 1.501619 2.481512 17 C 7.150901 4.730103 4.783756 3.914677 4.694585 18 C 6.590862 4.327565 4.230883 3.663404 4.349269 19 C 10.220979 8.882948 8.861720 8.894292 9.233810 20 C 7.277380 5.294023 5.231028 4.918120 5.468141 21 C 8.253104 6.317514 6.466841 6.131351 6.768052 22 C 9.116540 7.394215 7.528691 7.325894 7.875918 23 C 9.111709 7.595084 7.563940 7.518567 7.907952 24 C 8.235250 6.768310 6.540712 6.572196 6.834929 25 C 7.275219 5.577269 5.290900 5.211970 5.527416 26 C 3.188177 2.501648 1.520204 2.534989 3.004008 27 C 3.525727 3.553687 2.528181 3.633131 3.692250 28 C 4.165970 4.686673 3.803838 4.786863 4.705517 29 C 4.505574 5.043331 4.345421 5.136837 5.146978 30 C 4.240316 4.364081 3.843954 4.426717 4.675318 31 C 3.591792 3.091887 2.557151 3.118661 3.631001 32 H 3.127990 4.446416 5.156197 6.579647 7.535390 33 H 1.080788 2.853931 3.505574 4.809979 5.814145 34 H 4.282792 2.642690 1.921561 2.497052 3.079459 35 H 4.889800 2.751742 2.170915 1.093524 2.159505 36 H 8.072181 5.684357 5.842800 4.953398 5.700135 37 H 8.499238 6.460299 6.755596 6.299391 7.056412 38 H 9.950463 8.249552 8.489065 8.260851 8.862823 39 H 8.485647 7.238716 6.889349 7.048742 7.169151 40 H 6.736941 5.109250 4.582947 4.582316 4.738389 41 H 3.799895 3.793032 2.719514 3.876424 3.841876 42 H 5.330247 6.088013 5.429666 6.191297 6.119749 43 H 4.920563 5.047145 4.693797 5.099735 5.388938 44 H 2.746482 1.091034 2.192448 2.825212 4.236736 45 H 3.313550 1.091400 2.182634 2.745143 4.180795 46 H 5.955932 4.204274 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219632 6.713635 27 C 4.871668 7.220423 6.527387 10.446376 7.324444 28 C 6.132547 8.521005 7.886759 11.780865 8.709599 29 C 6.577333 8.975926 8.529582 12.832517 9.505160 30 C 5.863235 8.196124 7.934671 12.657103 9.049310 31 C 4.511318 6.823776 6.573836 11.418087 7.715333 32 H 6.709680 7.846633 6.941165 8.667626 6.993555 33 H 5.682929 7.575825 7.146217 11.145523 7.982336 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893187 7.120240 6.251179 9.678274 6.859638 42 H 7.645712 10.047738 9.610020 13.848978 10.578389 43 H 6.506574 8.755409 8.635983 13.553258 9.826389 44 H 3.375478 5.095163 4.964202 9.808009 6.071040 45 H 2.547182 3.860296 3.476800 8.050773 4.410012 46 H 2.756530 4.804553 4.176142 8.526389 5.058105 47 H 2.705172 4.535834 4.423702 9.433450 5.598736 48 H 3.435112 5.728533 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008736 8.963620 7.864566 6.662472 27 C 8.640949 9.537847 9.292102 8.082237 7.010784 28 C 10.027325 10.922804 10.652757 9.422816 8.377756 29 C 10.787116 11.783686 11.641013 10.465428 9.337204 30 C 10.268328 11.367643 11.388502 10.305490 9.085033 31 C 8.911247 10.036674 10.119137 9.086592 7.831764 32 H 7.742209 8.164395 7.888631 7.145710 6.668336 33 H 8.991487 9.939571 9.986738 9.087189 8.046010 34 H 5.048917 5.935819 5.782124 4.674043 3.489223 35 H 6.796922 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973114 8.595514 7.334649 6.366731 42 H 11.866051 12.850357 12.678661 11.483587 10.378621 43 H 10.999374 12.151551 12.255777 11.218360 9.964480 44 H 7.016468 8.170914 8.492083 7.731302 6.503103 45 H 5.328548 6.429547 6.742470 6.043595 4.859884 46 H 6.422612 7.400995 7.263594 6.095652 4.868617 47 H 6.813666 7.961519 8.092945 7.108717 5.797765 48 H 7.822462 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260295 7.057595 7.125585 33 H 3.000165 3.427927 3.797843 3.820752 3.430401 34 H 3.193587 3.610129 4.997297 5.877599 5.633292 35 H 2.758780 4.045722 5.007427 5.058572 4.098280 36 H 7.272191 8.295807 9.591884 10.016896 9.192568 37 H 8.274265 9.082175 10.454841 11.099899 10.456304 38 H 9.984003 10.556224 11.941821 12.773663 12.313376 39 H 8.093594 8.125622 9.411440 10.547151 10.529590 40 H 5.852824 6.089148 7.434664 8.441321 8.278021 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956232 4.883203 4.933520 4.008661 45 H 3.452446 4.467317 5.684740 6.103759 5.406183 46 H 3.330103 3.688413 4.793541 5.499661 5.265412 47 H 4.012441 4.753058 5.687580 6.012123 5.443943 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430393 4.888527 4.860059 0.000000 35 H 2.817958 7.099215 4.752654 3.499155 0.000000 36 H 7.822154 8.645555 8.506116 5.201006 5.216193 37 H 9.076263 8.204498 9.175982 5.577202 6.812325 38 H 10.968140 8.909796 10.780412 6.957712 8.937253 39 H 9.388493 7.201439 9.357845 4.970932 8.063244 40 H 7.082237 6.331574 7.461503 2.719881 5.603260 41 H 3.370755 5.081262 3.987895 3.169893 4.529553 42 H 3.392128 7.823604 4.583126 6.932385 6.068624 43 H 2.137027 7.935710 3.984636 6.554314 4.568295 44 H 2.780795 5.160712 2.713975 3.632721 2.584775 45 H 4.089257 4.593530 3.805504 2.543558 3.046170 46 H 4.263641 7.273939 6.122474 2.643126 3.063190 47 H 4.440394 8.506648 6.753649 3.897125 2.522329 48 H 3.087821 7.768079 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745227 10.012462 7.276028 5.403232 42 H 11.085208 12.184462 13.844613 11.523554 9.463376 43 H 9.702905 11.103598 13.066255 11.494727 9.198118 44 H 5.982659 7.017738 8.972879 8.257050 6.076008 45 H 4.760345 5.417559 7.242149 6.630646 4.570563 46 H 5.820731 6.868745 8.433162 6.315197 3.972623 47 H 5.435591 7.015761 8.903299 7.514019 5.114672 48 H 6.733539 8.114915 9.912833 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489106 0.000000 45 H 4.542296 7.158946 6.056918 1.774706 0.000000 46 H 3.526565 6.465200 6.100835 4.761353 4.391126 47 H 4.920724 6.937288 6.025600 4.930401 4.837826 48 H 3.563346 5.200211 4.599524 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923417971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379678230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000034 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000214 -0.000002949 -0.000002112 2 9 -0.000000251 -0.000001521 -0.000000892 3 9 0.000002421 0.000002895 0.000001464 4 8 0.000000707 0.000000723 0.000000472 5 7 -0.000001937 0.000000864 0.000000890 6 7 -0.000002176 0.000001228 0.000001605 7 7 -0.000002893 0.000002272 0.000002129 8 7 0.000000350 -0.000000874 -0.000000699 9 7 -0.000000306 0.000001526 0.000001243 10 6 -0.000002751 0.000002201 0.000002359 11 6 -0.000002120 0.000001279 0.000001356 12 6 -0.000001488 -0.000000394 0.000000131 13 6 0.000000402 -0.000000044 -0.000000134 14 6 0.000000782 -0.000001268 -0.000001071 15 6 0.000002432 -0.000001036 -0.000001363 16 6 0.000000221 -0.000001633 -0.000001301 17 6 -0.000000492 -0.000002637 -0.000001783 18 6 -0.000000122 -0.000001604 -0.000001019 19 6 -0.000000289 0.000001089 0.000000828 20 6 -0.000000171 -0.000000826 -0.000000591 21 6 -0.000001020 -0.000001305 -0.000000723 22 6 -0.000001083 -0.000000640 -0.000000196 23 6 -0.000000264 0.000000396 0.000000368 24 6 0.000000515 0.000000879 0.000000405 25 6 0.000000575 0.000000286 0.000000068 26 6 0.000000620 0.000000397 -0.000000011 27 6 0.000001385 0.000001460 0.000000638 28 6 0.000001773 0.000001781 0.000000900 29 6 0.000001419 0.000001129 0.000000439 30 6 0.000000743 0.000000020 -0.000000187 31 6 0.000000380 -0.000000374 -0.000000275 32 1 -0.000002992 0.000002964 0.000002867 33 1 -0.000002029 0.000000835 0.000001220 34 1 0.000000551 0.000000492 0.000000271 35 1 0.000000458 -0.000001851 -0.000001467 36 1 -0.000000918 -0.000003304 -0.000002142 37 1 -0.000001615 -0.000002150 -0.000001119 38 1 -0.000001666 -0.000001042 -0.000000321 39 1 0.000001135 0.000001717 0.000000965 40 1 0.000001192 0.000000583 0.000000170 41 1 0.000001597 0.000002020 0.000001005 42 1 0.000001747 0.000001468 0.000000602 43 1 0.000000469 -0.000000550 -0.000000518 44 1 -0.000001737 -0.000000966 -0.000000273 45 1 -0.000001739 -0.000000664 -0.000000064 46 1 0.000002784 -0.000000307 -0.000000927 47 1 0.000002832 -0.000001786 -0.000001985 48 1 0.000002780 -0.000000775 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000053 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 46 DE= 3.18D-11 DEPred=-1.54D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00269 0.00319 0.00446 0.00852 Eigenvalues --- 0.01005 0.01144 0.01352 0.01511 0.01629 Eigenvalues --- 0.01823 0.01909 0.02054 0.02068 0.02094 Eigenvalues --- 0.02127 0.02136 0.02169 0.02171 0.02181 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02422 Eigenvalues --- 0.02474 0.02488 0.03181 0.03307 0.04255 Eigenvalues --- 0.04509 0.04777 0.05240 0.05495 0.05535 Eigenvalues --- 0.05661 0.05947 0.06188 0.06593 0.07010 Eigenvalues --- 0.07294 0.08235 0.09057 0.09343 0.12627 Eigenvalues --- 0.14698 0.15477 0.15819 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16011 0.16040 0.16113 0.16732 0.18240 Eigenvalues --- 0.19315 0.20998 0.21074 0.22029 0.22181 Eigenvalues --- 0.22843 0.22936 0.23271 0.23500 0.23804 Eigenvalues --- 0.24106 0.24286 0.24732 0.24918 0.24971 Eigenvalues --- 0.25013 0.25107 0.25265 0.25882 0.26843 Eigenvalues --- 0.28282 0.28470 0.29049 0.30362 0.31365 Eigenvalues --- 0.32239 0.32681 0.33471 0.34424 0.34489 Eigenvalues --- 0.34592 0.34707 0.34891 0.35256 0.35307 Eigenvalues --- 0.35360 0.35382 0.35398 0.35432 0.35439 Eigenvalues --- 0.35666 0.35901 0.35965 0.36011 0.36414 Eigenvalues --- 0.39377 0.41065 0.41339 0.41729 0.42317 Eigenvalues --- 0.42913 0.44020 0.45378 0.46215 0.46374 Eigenvalues --- 0.46617 0.46843 0.46933 0.47233 0.47692 Eigenvalues --- 0.47828 0.47965 0.48717 0.51070 0.51678 Eigenvalues --- 0.52591 0.53149 0.54243 0.55561 0.58971 Eigenvalues --- 0.63890 0.65098 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.21107511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25140299D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 -0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.909472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996287 7.972922 6.691896 2 9 0 -2.042501 10.785541 2.824366 3 9 0 2.437564 9.519141 0.032423 4 8 0 1.047530 8.397430 4.476822 5 7 0 1.088602 11.135391 5.110536 6 7 0 2.078631 10.843477 5.978894 7 7 0 2.756036 12.416643 4.498224 8 7 0 -0.525808 7.362370 6.471548 9 7 0 3.815689 4.289719 11.927145 10 6 0 3.051709 11.639131 5.571729 11 6 0 1.512218 12.064750 4.232914 12 6 0 -0.149031 10.399701 5.133793 13 6 0 -0.089730 9.166107 4.189700 14 6 0 -1.387732 8.311798 4.361175 15 6 0 -1.367136 7.088601 3.437489 16 6 0 -1.515312 7.866029 5.789416 17 6 0 -2.201009 7.294507 8.052840 18 6 0 -0.885711 7.039721 7.759751 19 6 0 3.020121 4.760509 11.221756 20 6 0 0.115654 6.462881 8.663410 21 6 0 -0.086646 6.433764 10.050957 22 6 0 0.860687 5.874084 10.893470 23 6 0 2.039609 5.337470 10.355800 24 6 0 2.257448 5.370805 8.971700 25 6 0 1.301089 5.929628 8.137430 26 6 0 0.045831 9.650211 2.755026 27 6 0 1.187296 9.343380 2.014962 28 6 0 1.327454 9.829057 0.722529 29 6 0 0.361941 10.624947 0.121474 30 6 0 -0.782145 10.938169 0.849589 31 6 0 -0.919448 10.450133 2.139855 32 1 0 4.009144 11.663328 6.073713 33 1 0 0.887990 12.447580 3.438004 34 1 0 0.883801 7.976152 5.342369 35 1 0 -2.247592 8.940678 4.114300 36 1 0 -2.738602 7.100017 8.970176 37 1 0 -0.983339 6.870306 10.480072 38 1 0 0.701977 5.856558 11.966868 39 1 0 3.172389 4.956699 8.560380 40 1 0 1.461702 5.952100 7.064900 41 1 0 1.964098 8.734180 2.460251 42 1 0 0.507700 10.988514 -0.889984 43 1 0 -1.569455 11.556180 0.430752 44 1 0 -0.968716 11.062312 4.851981 45 1 0 -0.299198 10.072561 6.164125 46 1 0 -0.480886 6.483534 3.640664 47 1 0 -2.257130 6.472959 3.592365 48 1 0 -1.339852 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876302 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240517 4.789898 0.000000 5 N 5.402614 3.892657 5.497199 2.810643 0.000000 6 N 5.873947 5.190196 6.102722 3.050006 1.348857 7 N 7.592633 5.337439 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409154 2.743295 4.323698 9 N 9.347558 12.624369 13.066388 8.946692 10.038246 10 C 7.160595 5.850435 5.962838 3.965372 2.078518 11 C 6.566298 4.031924 4.998051 3.704681 1.346617 12 C 4.052630 3.011239 5.787041 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472749 14 C 2.852113 2.984947 5.901582 2.439510 3.829681 15 C 3.745306 3.807808 5.654887 2.936641 5.020583 16 C 1.737580 4.194401 7.176418 2.928044 4.234380 17 C 1.716066 6.288831 9.528508 4.955537 5.850734 18 C 2.542776 6.302964 8.769452 4.044553 5.262202 19 C 8.187576 11.508576 12.173131 7.912802 9.039740 20 C 3.981365 7.578751 9.445948 4.705144 5.949949 21 C 4.703010 8.659501 10.782496 6.017750 6.920568 22 C 6.077384 9.882376 11.564399 6.897503 7.821484 23 C 6.762400 10.152222 11.145262 6.701489 7.876109 24 C 6.290489 9.251954 9.856562 5.552323 7.035996 25 C 4.973135 7.936507 8.936852 4.422034 6.025547 26 C 5.250403 2.378007 3.626311 2.353177 2.973477 27 C 6.422946 3.628575 2.350430 2.641044 3.578215 28 C 7.600877 4.085240 1.343368 4.027734 4.584558 29 C 7.841007 3.621154 2.353497 4.939729 5.067478 30 C 6.915755 2.347666 3.612191 4.791648 4.657710 31 C 5.583092 1.357314 4.071554 3.680219 3.650588 32 H 7.942122 6.924679 6.600347 4.689063 3.120255 33 H 6.760028 3.424427 4.751307 4.184294 2.135286 34 H 4.108079 4.774542 5.743738 0.976449 3.174348 35 H 2.853261 2.260423 6.240755 3.359221 4.115756 36 H 2.453349 7.199904 10.607935 6.017333 6.769679 37 H 4.429221 8.663760 11.308063 6.518860 7.163505 38 H 6.780964 10.743015 12.603878 7.916831 8.661688 39 H 7.116277 9.699090 9.699583 5.747095 7.376980 40 H 4.908821 7.322823 7.945554 3.584595 5.552050 41 H 6.564431 4.515916 2.595127 2.240549 3.681891 42 H 8.880126 4.510113 2.595046 5.983957 6.030362 43 H 7.353742 2.558719 4.512693 5.761684 5.398400 44 H 4.128033 2.311026 6.100185 3.362675 2.074789 45 H 3.458514 3.834245 6.737500 2.732532 2.040991 46 H 4.225581 4.648898 5.545419 2.588091 5.124802 47 H 3.521837 4.385687 6.632689 3.925128 5.936080 48 H 4.644708 3.483512 4.930927 3.323391 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375376 6.341150 0.000000 9 N 9.019468 11.061583 7.619273 0.000000 10 C 1.321260 1.358072 5.647918 9.746222 0.000000 11 C 2.204717 1.319584 5.592621 11.178473 2.084132 12 C 2.423553 3.593246 3.340199 9.959945 3.460160 13 C 3.273618 4.331230 2.941167 9.944824 4.230188 14 C 4.587166 5.834325 2.469414 10.024800 5.678488 15 C 5.694835 6.820098 3.160426 10.332941 6.692420 16 C 4.670923 6.373357 1.303110 8.881513 5.928015 17 C 5.933950 7.965166 2.304645 7.761420 7.254152 18 C 5.140753 7.267130 1.375899 6.858050 6.437802 19 C 8.085574 10.192743 6.473620 1.162818 8.901643 20 C 5.499957 7.730955 2.454549 5.391183 6.706152 21 C 6.380885 8.643409 3.723888 4.831690 7.550404 22 C 7.094456 9.343264 4.867315 3.508666 8.145997 23 C 7.033842 9.216244 5.076317 2.592560 7.976378 24 C 6.240112 8.360886 4.238349 3.511626 7.175135 25 C 5.423077 7.579054 2.857528 4.834713 6.499686 26 C 3.993681 4.247010 4.401536 11.272731 4.574376 27 C 4.330996 4.251173 5.169167 11.432380 4.625699 28 C 5.405802 4.795031 6.524596 12.744372 5.455654 29 C 6.107712 5.300736 7.194161 13.836089 6.161874 30 C 5.873906 5.293122 6.667719 13.713286 6.122776 31 C 4.886862 4.789389 5.334116 12.496530 5.381594 32 H 2.099530 2.149402 6.262771 9.416485 1.081321 33 H 3.232166 2.148167 6.087740 12.132091 3.144527 34 H 3.170857 4.892423 1.907556 8.095989 4.262610 35 H 5.080705 6.104591 3.318466 10.928648 6.122772 36 H 6.794630 8.857534 3.347899 7.720115 8.104363 37 H 6.739611 8.973699 4.064447 5.637740 7.944503 38 H 7.913303 10.150591 5.828676 3.485939 8.936285 39 H 6.520317 8.504424 4.881304 3.491962 7.321304 40 H 5.048325 7.074846 2.508212 5.652096 6.090977 41 H 4.104034 4.282642 4.916503 10.620909 4.393509 42 H 7.047719 6.010603 8.270986 14.835614 6.974884 43 H 6.678201 5.999550 7.427548 14.627655 6.913153 44 H 3.256401 3.979087 4.063094 10.900297 4.124872 45 H 2.506530 4.195760 2.736969 9.142536 3.746151 46 H 5.570238 6.812845 2.964502 9.588491 6.541285 47 H 6.602709 7.828141 3.475374 10.541073 7.667527 48 H 6.034202 6.809733 4.161721 11.278794 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405358 2.952297 2.506308 1.501619 2.481513 17 C 7.150882 4.730083 4.783748 3.914677 4.694593 18 C 6.590869 4.327565 4.230883 3.663403 4.349265 19 C 10.221038 8.882978 8.861731 8.894290 9.233788 20 C 7.277405 5.294035 5.231032 4.918119 5.468129 21 C 8.253120 6.317519 6.466842 6.131350 6.768044 22 C 9.116569 7.394228 7.528694 7.325893 7.875906 23 C 9.111760 7.595109 7.563950 7.518566 7.907933 24 C 8.235312 6.768343 6.540726 6.572193 6.834905 25 C 7.275269 5.577297 5.290912 5.211967 5.527395 26 C 3.188173 2.501648 1.520205 2.534989 3.004010 27 C 3.525725 3.553687 2.528182 3.633132 3.692254 28 C 4.165966 4.686672 3.803839 4.786863 4.705521 29 C 4.505564 5.043330 4.345421 5.136836 5.146981 30 C 4.240304 4.364079 3.843954 4.426714 4.675320 31 C 3.591780 3.091885 2.557150 3.118658 3.631002 32 H 3.127989 4.446416 5.156199 6.579651 7.535396 33 H 1.080788 2.853931 3.505574 4.809974 5.814142 34 H 4.282806 2.642695 1.921562 2.497051 3.079453 35 H 4.889792 2.751740 2.170915 1.093524 2.159505 36 H 8.072155 5.684332 5.842791 4.953398 5.700146 37 H 8.499237 6.460294 6.755592 6.299392 7.056410 38 H 9.950486 8.249562 8.489067 8.260850 8.862813 39 H 8.485724 7.238757 6.889367 7.048739 7.169122 40 H 6.737002 5.109285 4.582964 4.582312 4.738362 41 H 3.799898 3.793033 2.719515 3.876427 3.841881 42 H 5.330237 6.088012 5.429666 6.191296 6.119752 43 H 4.920548 5.047143 4.693796 5.099732 5.388939 44 H 2.746481 1.091034 2.192447 2.825206 4.236732 45 H 3.313551 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715865 3.508201 2.174453 1.093202 48 H 5.768582 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720988 10.219643 6.713639 27 C 4.871669 7.220420 6.527389 10.446387 7.324449 28 C 6.132548 8.521002 7.886761 11.780877 8.709604 29 C 6.577330 8.975919 8.529581 12.832529 9.505163 30 C 5.863230 8.196114 7.934668 12.657115 9.049312 31 C 4.511312 6.823765 6.573833 11.418097 7.715334 32 H 6.709688 7.846626 6.941187 8.667723 6.993600 33 H 5.682922 7.575803 7.146219 11.145575 7.982355 34 H 2.442891 4.162613 3.138760 7.033592 3.729524 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893191 7.120241 6.251184 9.678285 6.859644 42 H 7.645709 10.047731 9.610020 13.848991 10.578392 43 H 6.506568 8.755396 8.635979 13.553270 9.826390 44 H 3.375466 5.095135 4.964197 9.808036 6.071047 45 H 2.547180 3.860275 3.476801 8.050802 4.410025 46 H 2.756531 4.804560 4.176135 8.526360 5.058089 47 H 2.705174 4.535849 4.423699 9.433423 5.598723 48 H 3.435113 5.728541 5.400638 10.196868 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963629 7.864579 6.662483 27 C 8.640950 9.537850 9.292111 8.082251 7.010797 28 C 10.027326 10.922808 10.652767 9.422830 8.377769 29 C 10.787117 11.783690 11.641023 10.465441 9.337215 30 C 10.268328 11.367647 11.388510 10.305501 9.085041 31 C 8.911246 10.036676 10.119145 9.086603 7.831773 32 H 7.742242 8.164446 7.888714 7.145811 6.668418 33 H 8.991498 9.939595 9.986781 9.087241 8.046052 34 H 5.048914 5.935819 5.782130 4.674055 3.489235 35 H 6.796926 8.063655 8.385674 7.525538 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192453 8.973118 8.595524 7.334665 6.366746 42 H 11.866052 12.850361 12.678671 11.483601 10.378632 43 H 10.999373 12.151554 12.255786 11.218371 9.964487 44 H 7.016470 8.170924 8.492105 7.731330 6.503125 45 H 5.328554 6.429561 6.742496 6.043628 4.859913 46 H 6.422598 7.400976 7.263568 6.095620 4.868589 47 H 6.813659 7.961505 8.092920 7.108685 5.797737 48 H 7.822454 8.914987 8.895383 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460626 6.260286 7.057582 7.125572 33 H 3.000161 3.427928 3.797841 3.820745 3.430388 34 H 3.193588 3.610133 4.997300 5.877601 5.633293 35 H 2.758777 4.045720 5.007423 5.058566 4.098273 36 H 7.272183 8.295804 9.591880 10.016887 9.192555 37 H 8.274261 9.082172 10.454837 11.099895 10.456299 38 H 9.984005 10.556225 11.941823 12.773665 12.313377 39 H 8.093612 8.125643 9.411460 10.547170 10.529607 40 H 5.852839 6.089167 7.434682 8.441335 8.278033 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008661 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330109 3.688423 4.793551 5.499669 5.265418 47 H 4.012442 4.753061 5.687583 6.012123 5.443941 48 H 2.666550 3.209199 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990287 4.159761 0.000000 34 H 4.430393 4.888548 4.860071 0.000000 35 H 2.817952 7.099216 4.752643 3.499154 0.000000 36 H 7.822140 8.645541 8.506087 5.201000 5.216191 37 H 9.076258 8.204507 9.175978 5.577195 6.812329 38 H 10.968141 8.909837 10.780430 6.957710 8.937257 39 H 9.388509 7.201565 9.357912 4.970949 8.063244 40 H 7.082249 6.331669 7.461554 2.719903 5.603258 41 H 3.370755 5.081262 3.987900 3.169898 4.529553 42 H 3.392128 7.823589 4.583118 6.932387 6.068618 43 H 2.137027 7.935695 3.984620 6.554315 4.568287 44 H 2.780794 5.160711 2.713974 3.632723 2.584768 45 H 4.089256 4.593531 3.805504 2.543561 3.046175 46 H 4.263645 7.273951 6.122478 2.643119 3.063190 47 H 4.440393 8.506656 6.753643 3.897120 2.522329 48 H 3.087824 7.768080 5.614738 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745224 10.012463 7.276050 5.403255 42 H 11.085199 12.184458 13.844614 11.523573 9.463391 43 H 9.702889 11.103593 13.066256 11.494742 9.198128 44 H 5.982625 7.017730 8.972886 8.257087 6.076036 45 H 4.760319 5.417554 7.242158 6.630687 4.570599 46 H 5.820741 6.868737 8.433145 6.315161 3.972589 47 H 5.435611 7.015763 8.903289 7.513980 5.114637 48 H 6.733549 8.114913 9.912823 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929200 4.489105 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526575 6.465208 6.100840 4.761352 4.391125 47 H 4.920729 6.937289 6.025597 4.930395 4.837828 48 H 3.563346 5.200214 4.599527 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919572381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4375832443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000029 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2794 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2601 2485. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000315 -0.000003201 -0.000002142 2 9 -0.000000422 -0.000001342 -0.000001027 3 9 0.000002378 0.000002890 0.000001497 4 8 0.000000681 0.000000927 0.000000224 5 7 -0.000002035 0.000000482 0.000001151 6 7 -0.000002360 0.000001471 0.000001383 7 7 -0.000002521 0.000002233 0.000002438 8 7 0.000000399 -0.000001003 -0.000000850 9 7 -0.000000341 0.000001602 0.000001199 10 6 -0.000002563 0.000002314 0.000002165 11 6 -0.000002220 0.000001226 0.000001489 12 6 -0.000001271 -0.000000216 0.000000097 13 6 0.000000085 -0.000000139 -0.000000090 14 6 0.000000794 -0.000001179 -0.000001110 15 6 0.000002416 -0.000001007 -0.000001271 16 6 0.000000463 -0.000001528 -0.000001218 17 6 -0.000000570 -0.000002654 -0.000001731 18 6 -0.000000162 -0.000001407 -0.000001048 19 6 -0.000000344 0.000001068 0.000000796 20 6 -0.000000224 -0.000000869 -0.000000524 21 6 -0.000000993 -0.000001298 -0.000000618 22 6 -0.000001009 -0.000000729 -0.000000241 23 6 -0.000000247 0.000000409 0.000000372 24 6 0.000000587 0.000000870 0.000000588 25 6 0.000000571 0.000000223 0.000000010 26 6 0.000000757 0.000000231 0.000000155 27 6 0.000001318 0.000001413 0.000000752 28 6 0.000001809 0.000001818 0.000000787 29 6 0.000001430 0.000001129 0.000000505 30 6 0.000000722 0.000000037 -0.000000173 31 6 0.000000435 -0.000000399 -0.000000440 32 1 -0.000003025 0.000002936 0.000002834 33 1 -0.000002130 0.000000906 0.000001075 34 1 0.000000500 0.000000465 0.000000213 35 1 0.000000468 -0.000001953 -0.000001436 36 1 -0.000000913 -0.000003296 -0.000002133 37 1 -0.000001634 -0.000002141 -0.000001148 38 1 -0.000001670 -0.000001038 -0.000000349 39 1 0.000001123 0.000001757 0.000000958 40 1 0.000001196 0.000000638 0.000000106 41 1 0.000001659 0.000001940 0.000001047 42 1 0.000001746 0.000001456 0.000000619 43 1 0.000000486 -0.000000553 -0.000000510 44 1 -0.000001767 -0.000000986 -0.000000230 45 1 -0.000001716 -0.000000692 -0.000000060 46 1 0.000002809 -0.000000304 -0.000000902 47 1 0.000002846 -0.000001771 -0.000001976 48 1 0.000002777 -0.000000741 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000064 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 47 DE= -5.46D-12 DEPred=-9.91D-12 R= 5.51D-01 Trust test= 5.51D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00269 0.00325 0.00425 0.00848 Eigenvalues --- 0.01004 0.01156 0.01350 0.01488 0.01628 Eigenvalues --- 0.01823 0.01909 0.02054 0.02068 0.02082 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02181 Eigenvalues --- 0.02197 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02420 Eigenvalues --- 0.02484 0.02489 0.03180 0.03306 0.04324 Eigenvalues --- 0.04511 0.04779 0.05235 0.05488 0.05528 Eigenvalues --- 0.05661 0.05943 0.06123 0.06561 0.07130 Eigenvalues --- 0.07276 0.08234 0.09050 0.09342 0.12632 Eigenvalues --- 0.14734 0.15467 0.15814 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16011 0.16041 0.16111 0.16756 0.18240 Eigenvalues --- 0.19285 0.20977 0.21068 0.22028 0.22172 Eigenvalues --- 0.22862 0.22931 0.23253 0.23508 0.23802 Eigenvalues --- 0.24108 0.24286 0.24731 0.24915 0.24974 Eigenvalues --- 0.25013 0.25106 0.25259 0.25882 0.26750 Eigenvalues --- 0.28397 0.28501 0.29052 0.30357 0.31325 Eigenvalues --- 0.32274 0.32647 0.33458 0.34424 0.34490 Eigenvalues --- 0.34600 0.34711 0.34891 0.35261 0.35317 Eigenvalues --- 0.35360 0.35383 0.35398 0.35431 0.35438 Eigenvalues --- 0.35667 0.35901 0.35964 0.36006 0.36406 Eigenvalues --- 0.39361 0.41081 0.41336 0.41740 0.42315 Eigenvalues --- 0.42911 0.43993 0.45378 0.46205 0.46372 Eigenvalues --- 0.46623 0.46840 0.46934 0.47223 0.47698 Eigenvalues --- 0.47829 0.47963 0.48715 0.51038 0.51716 Eigenvalues --- 0.52597 0.53131 0.54240 0.55545 0.58960 Eigenvalues --- 0.63876 0.64902 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.17581853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46729963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23318 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.183105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972878 6.691882 2 9 0 -2.042500 10.785560 2.824369 3 9 0 2.437554 9.519131 0.032420 4 8 0 1.047518 8.397420 4.476813 5 7 0 1.088615 11.135371 5.110546 6 7 0 2.078639 10.843441 5.978904 7 7 0 2.756067 12.416605 4.498243 8 7 0 -0.525812 7.362376 6.471545 9 7 0 3.815713 4.289783 11.927152 10 6 0 3.051728 11.639084 5.571744 11 6 0 1.512245 12.064729 4.232929 12 6 0 -0.149027 10.399696 5.133797 13 6 0 -0.089738 9.166105 4.189698 14 6 0 -1.387744 8.311803 4.361173 15 6 0 -1.367158 7.088611 3.437480 16 6 0 -1.515321 7.866023 5.789411 17 6 0 -2.201023 7.294468 8.052826 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020139 4.760558 11.221760 20 6 0 0.115653 6.462884 8.663405 21 6 0 -0.086656 6.433756 10.050951 22 6 0 0.860684 5.874091 10.893467 23 6 0 2.039620 5.337504 10.355802 24 6 0 2.257467 5.370850 8.971703 25 6 0 1.301102 5.929658 8.137430 26 6 0 0.045824 9.650213 2.755025 27 6 0 1.187286 9.343375 2.014960 28 6 0 1.327447 9.829054 0.722527 29 6 0 0.361940 10.624954 0.121476 30 6 0 -0.782143 10.938183 0.849593 31 6 0 -0.919450 10.450144 2.139857 32 1 0 4.009162 11.663266 6.073730 33 1 0 0.888023 12.447570 3.438020 34 1 0 0.883792 7.976146 5.342361 35 1 0 -2.247602 8.940688 4.114306 36 1 0 -2.738618 7.099962 8.970157 37 1 0 -0.983359 6.870278 10.480063 38 1 0 0.701967 5.856556 11.966864 39 1 0 3.172419 4.956766 8.560387 40 1 0 1.461722 5.952139 7.064901 41 1 0 1.964083 8.734167 2.460247 42 1 0 0.507702 10.988523 -0.889981 43 1 0 -1.569448 11.556201 0.430757 44 1 0 -0.968704 11.062317 4.851987 45 1 0 -0.299200 10.072553 6.164126 46 1 0 -0.480909 6.483540 3.640646 47 1 0 -2.257153 6.472972 3.592357 48 1 0 -1.339879 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789892 0.000000 5 N 5.402644 3.892667 5.497202 2.810638 0.000000 6 N 5.873970 5.190205 6.102728 3.050001 1.348857 7 N 7.592664 5.337453 5.332952 4.367315 2.190175 8 N 2.554329 5.226895 7.409148 2.743291 4.323678 9 N 9.347558 12.624359 13.066371 8.946683 10.038190 10 C 7.160620 5.850447 5.962845 3.965364 2.078519 11 C 6.566332 4.031938 4.998054 3.704673 1.346617 12 C 4.052662 3.011244 5.787041 2.423315 1.439971 13 C 4.016572 2.880978 4.877990 1.402378 2.472749 14 C 2.852112 2.984953 5.901580 2.439509 3.829681 15 C 3.745288 3.807810 5.654882 2.936640 5.020582 16 C 1.737581 4.194412 7.176415 2.928044 4.234381 17 C 1.716066 6.288849 9.528507 4.955542 5.850750 18 C 2.542776 6.302972 8.769447 4.044554 5.262193 19 C 8.187576 11.508568 12.173116 7.912794 9.039688 20 C 3.981365 7.578753 9.445940 4.705142 5.949925 21 C 4.703010 8.659504 10.782492 6.017753 6.920553 22 C 6.077383 9.882375 11.564393 6.897503 7.821458 23 C 6.762400 10.152216 11.145249 6.701482 7.876064 24 C 6.290490 9.251947 9.856544 5.552310 7.035940 25 C 4.973135 7.936503 8.936836 4.422022 6.025498 26 C 5.250414 2.378007 3.626311 2.353175 2.973481 27 C 6.422951 3.628575 2.350430 2.641039 3.578218 28 C 7.600883 4.085240 1.343368 4.027728 4.584563 29 C 7.841018 3.621154 2.353497 4.939725 5.067485 30 C 6.915771 2.347666 3.612191 4.791645 4.657719 31 C 5.583109 1.357314 4.071554 3.680218 3.650596 32 H 7.942144 6.924690 6.600356 4.689054 3.120255 33 H 6.760067 3.424443 4.751306 4.184286 2.135287 34 H 4.108086 4.774544 5.743732 0.976449 3.174334 35 H 2.853264 2.260433 6.240759 3.359221 4.115759 36 H 2.453349 7.199925 10.607935 6.017339 6.769700 37 H 4.429221 8.663767 11.308064 6.518868 7.163505 38 H 6.780964 10.743016 12.603875 7.916834 8.661667 39 H 7.116278 9.699079 9.699558 5.747076 7.376910 40 H 4.908822 7.322816 7.945532 3.584573 5.551992 41 H 6.564431 4.515917 2.595127 2.240542 3.681890 42 H 8.880137 4.510113 2.595046 5.983953 6.030369 43 H 7.353761 2.558719 4.512692 5.761682 5.398409 44 H 4.128077 2.311032 6.100184 3.362675 2.074790 45 H 3.458546 3.834248 6.737501 2.732534 2.040991 46 H 4.225564 4.648898 5.545406 2.588088 5.124797 47 H 3.521806 4.385692 6.632685 3.925126 5.936079 48 H 4.644692 3.483510 4.930925 3.323393 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375349 6.341126 0.000000 9 N 9.019396 11.061499 7.619273 0.000000 10 C 1.321260 1.358072 5.647890 9.746133 0.000000 11 C 2.204717 1.319584 5.592602 11.178408 2.084132 12 C 2.423553 3.593246 3.340188 9.959913 3.460160 13 C 3.273618 4.331230 2.941161 9.944811 4.230187 14 C 4.587162 5.834326 2.469415 10.024802 5.678485 15 C 5.694831 6.820096 3.160437 10.332963 6.692416 16 C 4.670918 6.373356 1.303110 8.881513 5.928010 17 C 5.933959 7.965180 2.304646 7.761420 7.254160 18 C 5.140736 7.267116 1.375900 6.858050 6.437783 19 C 8.085507 10.192667 6.473621 1.162818 8.901561 20 C 5.499921 7.730922 2.454549 5.391183 6.706112 21 C 6.380861 8.643385 3.723888 4.831690 7.550376 22 C 7.094419 9.343225 4.867315 3.508665 8.145953 23 C 7.033782 9.216179 5.076317 2.592560 7.976307 24 C 6.240038 8.360808 4.238350 3.511626 7.175049 25 C 5.423012 7.578990 2.857529 4.834713 6.499614 26 C 3.993685 4.247016 4.401532 11.272718 4.574382 27 C 4.331000 4.251177 5.169161 11.432366 4.625704 28 C 5.405808 4.795039 6.524591 12.744356 5.455663 29 C 6.107721 5.300750 7.194158 13.836074 6.161886 30 C 5.873916 5.293138 6.667717 13.713272 6.122789 31 C 4.886870 4.789402 5.334115 12.496518 5.381605 32 H 2.099530 2.149402 6.262740 9.416380 1.081321 33 H 3.232165 2.148167 6.087726 12.132034 3.144527 34 H 3.170840 4.892405 1.907552 8.095981 4.262591 35 H 5.080704 6.104597 3.318465 10.928645 6.122774 36 H 6.794644 8.857554 3.347899 7.720115 8.104378 37 H 6.739606 8.973695 4.064446 5.637740 7.944496 38 H 7.913274 10.150559 5.828675 3.485938 8.936249 39 H 6.520226 8.504326 4.881305 3.491962 7.321197 40 H 5.048248 7.074771 2.508213 5.652096 6.090893 41 H 4.104035 4.282641 4.916494 10.620894 4.393510 42 H 7.047728 6.010618 8.270983 14.835598 6.974897 43 H 6.678211 5.999568 7.427548 14.627641 6.913167 44 H 3.256401 3.979089 4.063089 10.900267 4.124873 45 H 2.506530 4.195760 2.736954 9.142505 3.746151 46 H 5.570230 6.812836 2.964517 9.588520 6.541276 47 H 6.602704 7.828140 3.475386 10.541102 7.667522 48 H 6.034202 6.809736 4.161730 11.278817 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150899 4.730102 4.783755 3.914677 4.694585 18 C 6.590861 4.327565 4.230883 3.663404 4.349269 19 C 10.220979 8.882949 8.861720 8.894291 9.233809 20 C 7.277379 5.294023 5.231028 4.918120 5.468140 21 C 8.253103 6.317513 6.466841 6.131351 6.768052 22 C 9.116539 7.394215 7.528691 7.325894 7.875918 23 C 9.111709 7.595084 7.563940 7.518567 7.907951 24 C 8.235250 6.768311 6.540712 6.572196 6.834928 25 C 7.275218 5.577269 5.290900 5.211969 5.527415 26 C 3.188177 2.501649 1.520204 2.534989 3.004008 27 C 3.525727 3.553687 2.528181 3.633131 3.692250 28 C 4.165971 4.686673 3.803838 4.786863 4.705517 29 C 4.505574 5.043331 4.345421 5.136837 5.146978 30 C 4.240317 4.364082 3.843954 4.426717 4.675319 31 C 3.591792 3.091888 2.557151 3.118661 3.631001 32 H 3.127990 4.446416 5.156198 6.579647 7.535390 33 H 1.080788 2.853931 3.505574 4.809979 5.814145 34 H 4.282792 2.642690 1.921561 2.497052 3.079458 35 H 4.889800 2.751742 2.170915 1.093524 2.159505 36 H 8.072179 5.684355 5.842800 4.953398 5.700136 37 H 8.499237 6.460299 6.755596 6.299392 7.056412 38 H 9.950462 8.249552 8.489065 8.260851 8.862823 39 H 8.485647 7.238716 6.889349 7.048742 7.169150 40 H 6.736941 5.109250 4.582947 4.582315 4.738387 41 H 3.799895 3.793032 2.719513 3.876424 3.841876 42 H 5.330247 6.088014 5.429666 6.191297 6.119749 43 H 4.920563 5.047146 4.693797 5.099736 5.388938 44 H 2.746483 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955932 4.204274 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219631 6.713635 27 C 4.871667 7.220422 6.527386 10.446374 7.324442 28 C 6.132547 8.521004 7.886758 11.780864 8.709597 29 C 6.577333 8.975926 8.529582 12.832516 9.505159 30 C 5.863235 8.196124 7.934671 12.657103 9.049310 31 C 4.511318 6.823777 6.573836 11.418087 7.715333 32 H 6.709680 7.846631 6.941164 8.667626 6.993554 33 H 5.682929 7.575824 7.146216 11.145523 7.982336 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893186 7.120238 6.251178 9.678272 6.859636 42 H 7.645712 10.047738 9.610020 13.848977 10.578388 43 H 6.506575 8.755409 8.635984 13.553258 9.826390 44 H 3.375478 5.095161 4.964202 9.808009 6.071040 45 H 2.547182 3.860295 3.476799 8.050773 4.410012 46 H 2.756530 4.804553 4.176142 8.526388 5.058105 47 H 2.705172 4.535835 4.423702 9.433449 5.598736 48 H 3.435112 5.728534 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008736 8.963620 7.864566 6.662472 27 C 8.640948 9.537845 9.292100 8.082235 7.010782 28 C 10.027324 10.922802 10.652755 9.422814 8.377755 29 C 10.787116 11.783685 11.641012 10.465427 9.337203 30 C 10.268328 11.367643 11.388501 10.305489 9.085032 31 C 8.911247 10.036674 10.119137 9.086592 7.831764 32 H 7.742208 8.164394 7.888631 7.145710 6.668336 33 H 8.991486 9.939571 9.986738 9.087189 8.046010 34 H 5.048916 5.935819 5.782124 4.674043 3.489222 35 H 6.796923 8.063652 8.385671 7.525536 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973112 8.595512 7.334647 6.366729 42 H 11.866051 12.850356 12.678660 11.483586 10.378620 43 H 10.999375 12.151552 12.255777 11.218360 9.964480 44 H 7.016467 8.170914 8.492083 7.731303 6.503103 45 H 5.328548 6.429547 6.742470 6.043595 4.859884 46 H 6.422611 7.400994 7.263593 6.095650 4.868616 47 H 6.813666 7.961518 8.092944 7.108715 5.797764 48 H 7.822462 8.914999 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547453 5.460631 6.260296 7.057595 7.125585 33 H 3.000165 3.427927 3.797844 3.820753 3.430402 34 H 3.193587 3.610128 4.997296 5.877598 5.633291 35 H 2.758781 4.045722 5.007427 5.058572 4.098281 36 H 7.272191 8.295806 9.591883 10.016896 9.192568 37 H 8.274265 9.082174 10.454840 11.099899 10.456304 38 H 9.984003 10.556223 11.941820 12.773662 12.313376 39 H 8.093594 8.125621 9.411438 10.547150 10.529590 40 H 5.852824 6.089147 7.434662 8.441320 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933522 4.008662 45 H 3.452446 4.467317 5.684740 6.103759 5.406183 46 H 3.330103 3.688413 4.793541 5.499660 5.265412 47 H 4.012441 4.753058 5.687580 6.012123 5.443943 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990300 4.159762 0.000000 34 H 4.430393 4.888527 4.860059 0.000000 35 H 2.817959 7.099216 4.752655 3.499155 0.000000 36 H 7.822154 8.645552 8.506115 5.201005 5.216193 37 H 9.076263 8.204497 9.175981 5.577201 6.812325 38 H 10.968140 8.909794 10.780411 6.957712 8.937253 39 H 9.388493 7.201440 9.357845 4.970932 8.063244 40 H 7.082237 6.331575 7.461503 2.719881 5.603260 41 H 3.370755 5.081263 3.987895 3.169891 4.529553 42 H 3.392128 7.823604 4.583127 6.932384 6.068625 43 H 2.137027 7.935711 3.984637 6.554314 4.568296 44 H 2.780796 5.160712 2.713976 3.632721 2.584775 45 H 4.089258 4.593530 3.805504 2.543558 3.046170 46 H 4.263641 7.273939 6.122474 2.643125 3.063190 47 H 4.440395 8.506649 6.753649 3.897124 2.522329 48 H 3.087821 7.768079 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745225 10.012460 7.276026 5.403230 42 H 11.085207 12.184462 13.844612 11.523553 9.463375 43 H 9.702906 11.103599 13.066255 11.494726 9.198118 44 H 5.982657 7.017738 8.972879 8.257051 6.076008 45 H 4.760343 5.417559 7.242149 6.630647 4.570563 46 H 5.820732 6.868744 8.433161 6.315196 3.972622 47 H 5.435592 7.015761 8.903299 7.514018 5.114671 48 H 6.733540 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929200 4.489107 0.000000 45 H 4.542296 7.158947 6.056919 1.774706 0.000000 46 H 3.526564 6.465199 6.100835 4.761354 4.391125 47 H 4.920723 6.937288 6.025601 4.930401 4.837826 48 H 3.563345 5.200211 4.599524 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335673 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923475211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379735485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000231 -0.000002921 -0.000002090 2 9 -0.000000200 -0.000001560 -0.000000863 3 9 0.000002433 0.000002890 0.000001457 4 8 0.000000723 0.000000674 0.000000539 5 7 -0.000001809 0.000000794 0.000000852 6 7 -0.000002203 0.000001188 0.000001665 7 7 -0.000002850 0.000002172 0.000002016 8 7 0.000000395 -0.000000888 -0.000000657 9 7 -0.000000309 0.000001537 0.000001239 10 6 -0.000002869 0.000002253 0.000002390 11 6 -0.000002187 0.000001425 0.000001422 12 6 -0.000001464 -0.000000402 0.000000122 13 6 0.000000419 -0.000000071 -0.000000154 14 6 0.000000796 -0.000001269 -0.000001083 15 6 0.000002426 -0.000001026 -0.000001374 16 6 0.000000215 -0.000001650 -0.000001250 17 6 -0.000000491 -0.000002666 -0.000001823 18 6 -0.000000127 -0.000001580 -0.000001027 19 6 -0.000000308 0.000001089 0.000000813 20 6 -0.000000174 -0.000000824 -0.000000596 21 6 -0.000001015 -0.000001305 -0.000000715 22 6 -0.000001058 -0.000000654 -0.000000212 23 6 -0.000000270 0.000000404 0.000000356 24 6 0.000000517 0.000000878 0.000000443 25 6 0.000000578 0.000000278 0.000000065 26 6 0.000000545 0.000000448 -0.000000022 27 6 0.000001435 0.000001459 0.000000599 28 6 0.000001774 0.000001787 0.000000897 29 6 0.000001400 0.000001139 0.000000438 30 6 0.000000754 0.000000014 -0.000000183 31 6 0.000000339 -0.000000348 -0.000000267 32 1 -0.000002987 0.000002952 0.000002869 33 1 -0.000002037 0.000000842 0.000001207 34 1 0.000000550 0.000000494 0.000000291 35 1 0.000000451 -0.000001823 -0.000001484 36 1 -0.000000918 -0.000003306 -0.000002145 37 1 -0.000001618 -0.000002150 -0.000001123 38 1 -0.000001669 -0.000001041 -0.000000327 39 1 0.000001127 0.000001722 0.000000962 40 1 0.000001191 0.000000586 0.000000172 41 1 0.000001591 0.000002023 0.000000992 42 1 0.000001747 0.000001467 0.000000599 43 1 0.000000477 -0.000000556 -0.000000516 44 1 -0.000001757 -0.000000954 -0.000000298 45 1 -0.000001738 -0.000000660 -0.000000061 46 1 0.000002790 -0.000000307 -0.000000922 47 1 0.000002834 -0.000001780 -0.000001983 48 1 0.000002781 -0.000000773 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000070 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 48 DE= -6.37D-12 DEPred=-1.18D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00269 0.00320 0.00445 0.00850 Eigenvalues --- 0.01004 0.01144 0.01350 0.01505 0.01629 Eigenvalues --- 0.01824 0.01909 0.02055 0.02068 0.02092 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02430 Eigenvalues --- 0.02478 0.02489 0.03179 0.03311 0.04214 Eigenvalues --- 0.04506 0.04776 0.05239 0.05495 0.05535 Eigenvalues --- 0.05661 0.05955 0.06263 0.06593 0.07090 Eigenvalues --- 0.07302 0.08235 0.09059 0.09348 0.12640 Eigenvalues --- 0.14671 0.15476 0.15823 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16011 0.16042 0.16115 0.16722 0.18242 Eigenvalues --- 0.19319 0.20992 0.21074 0.22027 0.22171 Eigenvalues --- 0.22837 0.22938 0.23275 0.23495 0.23806 Eigenvalues --- 0.24106 0.24310 0.24729 0.24916 0.24970 Eigenvalues --- 0.25013 0.25109 0.25257 0.25882 0.26812 Eigenvalues --- 0.28435 0.28547 0.29059 0.30353 0.31429 Eigenvalues --- 0.32296 0.32720 0.33475 0.34426 0.34490 Eigenvalues --- 0.34593 0.34707 0.34891 0.35258 0.35310 Eigenvalues --- 0.35360 0.35382 0.35398 0.35436 0.35440 Eigenvalues --- 0.35666 0.35901 0.35972 0.36033 0.36415 Eigenvalues --- 0.39360 0.41064 0.41295 0.41736 0.42317 Eigenvalues --- 0.42921 0.44045 0.45379 0.46197 0.46450 Eigenvalues --- 0.46613 0.46840 0.46933 0.47238 0.47701 Eigenvalues --- 0.47828 0.47964 0.48734 0.51068 0.51610 Eigenvalues --- 0.52591 0.53149 0.54264 0.55540 0.58966 Eigenvalues --- 0.63891 0.65172 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.47921389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26748272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 -0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.042541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972919 6.691895 2 9 0 -2.042501 10.785542 2.824368 3 9 0 2.437562 9.519142 0.032421 4 8 0 1.047530 8.397429 4.476822 5 7 0 1.088604 11.135390 5.110536 6 7 0 2.078633 10.843475 5.978894 7 7 0 2.756039 12.416640 4.498223 8 7 0 -0.525808 7.362370 6.471548 9 7 0 3.815690 4.289724 11.927147 10 6 0 3.051710 11.639128 5.571728 11 6 0 1.512220 12.064749 4.232915 12 6 0 -0.149030 10.399701 5.133793 13 6 0 -0.089730 9.166106 4.189699 14 6 0 -1.387732 8.311798 4.361175 15 6 0 -1.367137 7.088602 3.437489 16 6 0 -1.515312 7.866029 5.789415 17 6 0 -2.201010 7.294504 8.052839 18 6 0 -0.885712 7.039720 7.759750 19 6 0 3.020121 4.760512 11.221757 20 6 0 0.115654 6.462881 8.663410 21 6 0 -0.086648 6.433763 10.050957 22 6 0 0.860686 5.874084 10.893470 23 6 0 2.039609 5.337472 10.355801 24 6 0 2.257449 5.370808 8.971701 25 6 0 1.301090 5.929630 8.137431 26 6 0 0.045831 9.650211 2.755026 27 6 0 1.187296 9.343380 2.014961 28 6 0 1.327453 9.829058 0.722528 29 6 0 0.361940 10.624949 0.121474 30 6 0 -0.782146 10.938170 0.849590 31 6 0 -0.919448 10.450134 2.139856 32 1 0 4.009146 11.663324 6.073712 33 1 0 0.887992 12.447579 3.438005 34 1 0 0.883801 7.976152 5.342369 35 1 0 -2.247591 8.940679 4.114300 36 1 0 -2.738604 7.100013 8.970174 37 1 0 -0.983341 6.870303 10.480071 38 1 0 0.701974 5.856557 11.966868 39 1 0 3.172391 4.956704 8.560382 40 1 0 1.461704 5.952103 7.064901 41 1 0 1.964098 8.734180 2.460249 42 1 0 0.507698 10.988516 -0.889984 43 1 0 -1.569456 11.556182 0.430754 44 1 0 -0.968715 11.062311 4.851981 45 1 0 -0.299197 10.072561 6.164125 46 1 0 -0.480887 6.483534 3.640663 47 1 0 -2.257131 6.472960 3.592364 48 1 0 -1.339853 7.401340 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876302 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240516 4.789899 0.000000 5 N 5.402616 3.892656 5.497200 2.810643 0.000000 6 N 5.873949 5.190195 6.102723 3.050006 1.348857 7 N 7.592635 5.337439 5.332946 4.367324 2.190175 8 N 2.554329 5.226891 7.409155 2.743295 4.323697 9 N 9.347558 12.624367 13.066390 8.946691 10.038243 10 C 7.160597 5.850434 5.962839 3.965372 2.078518 11 C 6.566300 4.031924 4.998052 3.704681 1.346617 12 C 4.052632 3.011237 5.787041 2.423316 1.439971 13 C 4.016561 2.880975 4.877992 1.402378 2.472749 14 C 2.852113 2.984946 5.901582 2.439510 3.829681 15 C 3.745305 3.807808 5.654887 2.936641 5.020582 16 C 1.737580 4.194400 7.176418 2.928044 4.234380 17 C 1.716066 6.288830 9.528509 4.955538 5.850736 18 C 2.542776 6.302963 8.769453 4.044554 5.262202 19 C 8.187576 11.508574 12.173133 7.912801 9.039737 20 C 3.981365 7.578749 9.445949 4.705144 5.949948 21 C 4.703010 8.659499 10.782498 6.017751 6.920569 22 C 6.077384 9.882374 11.564401 6.897503 7.821484 23 C 6.762400 10.152220 11.145264 6.701489 7.876107 24 C 6.290489 9.251952 9.856564 5.552322 7.035993 25 C 4.973135 7.936505 8.936854 4.422033 6.025544 26 C 5.250403 2.378007 3.626311 2.353178 2.973476 27 C 6.422947 3.628575 2.350430 2.641045 3.578216 28 C 7.600877 4.085239 1.343368 4.027735 4.584558 29 C 7.841007 3.621155 2.353497 4.939730 5.067478 30 C 6.915755 2.347666 3.612191 4.791648 4.657710 31 C 5.583091 1.357314 4.071554 3.680219 3.650588 32 H 7.942125 6.924678 6.600348 4.689062 3.120254 33 H 6.760030 3.424427 4.751307 4.184294 2.135287 34 H 4.108080 4.774541 5.743739 0.976449 3.174347 35 H 2.853261 2.260422 6.240755 3.359221 4.115756 36 H 2.453349 7.199904 10.607936 6.017334 6.769681 37 H 4.429221 8.663758 11.308065 6.518861 7.163507 38 H 6.780964 10.743013 12.603881 7.916831 8.661688 39 H 7.116277 9.699088 9.699584 5.747093 7.376975 40 H 4.908822 7.322821 7.945555 3.584593 5.552046 41 H 6.564432 4.515916 2.595127 2.240550 3.681891 42 H 8.880125 4.510113 2.595046 5.983958 6.030362 43 H 7.353741 2.558720 4.512693 5.761684 5.398399 44 H 4.128036 2.311024 6.100185 3.362675 2.074789 45 H 3.458516 3.834243 6.737501 2.732532 2.040991 46 H 4.225580 4.648897 5.545419 2.588091 5.124802 47 H 3.521835 4.385687 6.632689 3.925128 5.936079 48 H 4.644707 3.483512 4.930926 3.323391 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375375 6.341149 0.000000 9 N 9.019464 11.061579 7.619272 0.000000 10 C 1.321260 1.358072 5.647917 9.746217 0.000000 11 C 2.204717 1.319584 5.592620 11.178470 2.084132 12 C 2.423553 3.593246 3.340198 9.959943 3.460160 13 C 3.273618 4.331230 2.941167 9.944823 4.230187 14 C 4.587166 5.834325 2.469414 10.024800 5.678487 15 C 5.694835 6.820097 3.160427 10.332943 6.692420 16 C 4.670923 6.373357 1.303110 8.881513 5.928015 17 C 5.933952 7.965168 2.304645 7.761420 7.254154 18 C 5.140753 7.267130 1.375899 6.858050 6.437802 19 C 8.085571 10.192739 6.473620 1.162818 8.901639 20 C 5.499956 7.730954 2.454549 5.391183 6.706151 21 C 6.380885 8.643410 3.723888 4.831690 7.550405 22 C 7.094456 9.343264 4.867315 3.508666 8.145996 23 C 7.033840 9.216241 5.076317 2.592560 7.976375 24 C 6.240108 8.360881 4.238349 3.511626 7.175131 25 C 5.423073 7.579050 2.857528 4.834713 6.499682 26 C 3.993681 4.247010 4.401536 11.272731 4.574376 27 C 4.330996 4.251173 5.169168 11.432381 4.625699 28 C 5.405802 4.795030 6.524596 12.744373 5.455654 29 C 6.107713 5.300736 7.194161 13.836090 6.161874 30 C 5.873906 5.293122 6.667718 13.713285 6.122775 31 C 4.886862 4.789389 5.334116 12.496529 5.381594 32 H 2.099530 2.149402 6.262769 9.416480 1.081321 33 H 3.232166 2.148167 6.087739 12.132088 3.144527 34 H 3.170856 4.892422 1.907556 8.095988 4.262609 35 H 5.080704 6.104590 3.318466 10.928647 6.122771 36 H 6.794632 8.857537 3.347899 7.720115 8.104365 37 H 6.739613 8.973702 4.064447 5.637740 7.944505 38 H 7.913303 10.150592 5.828676 3.485938 8.936285 39 H 6.520311 8.504418 4.881304 3.491962 7.321298 40 H 5.048320 7.074841 2.508211 5.652096 6.090972 41 H 4.104035 4.282642 4.916504 10.620910 4.393510 42 H 7.047719 6.010603 8.270987 14.835615 6.974884 43 H 6.678200 5.999550 7.427547 14.627654 6.913152 44 H 3.256401 3.979087 4.063094 10.900295 4.124872 45 H 2.506530 4.195760 2.736968 9.142534 3.746151 46 H 5.570238 6.812844 2.964503 9.588493 6.541285 47 H 6.602709 7.828140 3.475375 10.541075 7.667527 48 H 6.034202 6.809733 4.161721 11.278796 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744556 2.547677 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405358 2.952298 2.506308 1.501619 2.481513 17 C 7.150884 4.730085 4.783748 3.914677 4.694592 18 C 6.590870 4.327565 4.230883 3.663403 4.349265 19 C 10.221035 8.882976 8.861730 8.894290 9.233790 20 C 7.277404 5.294035 5.231032 4.918119 5.468130 21 C 8.253120 6.317519 6.466842 6.131351 6.768045 22 C 9.116569 7.394228 7.528694 7.325894 7.875907 23 C 9.111758 7.595108 7.563949 7.518566 7.907934 24 C 8.235309 6.768341 6.540725 6.572193 6.834907 25 C 7.275267 5.577295 5.290911 5.211967 5.527396 26 C 3.188173 2.501647 1.520205 2.534988 3.004010 27 C 3.525725 3.553687 2.528183 3.633132 3.692254 28 C 4.165966 4.686672 3.803839 4.786863 4.705521 29 C 4.505564 5.043329 4.345421 5.136836 5.146981 30 C 4.240304 4.364078 3.843954 4.426713 4.675320 31 C 3.591780 3.091884 2.557150 3.118658 3.631002 32 H 3.127989 4.446416 5.156198 6.579651 7.535395 33 H 1.080788 2.853931 3.505574 4.809974 5.814142 34 H 4.282806 2.642694 1.921562 2.497051 3.079453 35 H 4.889792 2.751740 2.170915 1.093524 2.159505 36 H 8.072158 5.684334 5.842792 4.953398 5.700145 37 H 8.499239 6.460295 6.755593 6.299392 7.056410 38 H 9.950486 8.249562 8.489067 8.260850 8.862813 39 H 8.485720 7.238754 6.889366 7.048739 7.169124 40 H 6.736998 5.109282 4.582963 4.582312 4.738364 41 H 3.799898 3.793034 2.719516 3.876427 3.841881 42 H 5.330237 6.088011 5.429666 6.191295 6.119751 43 H 4.920548 5.047142 4.693796 5.099731 5.388938 44 H 2.746481 1.091034 2.192447 2.825206 4.236732 45 H 3.313551 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715865 3.508201 2.174453 1.093202 48 H 5.768582 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720988 10.219642 6.713639 27 C 4.871669 7.220421 6.527390 10.446388 7.324450 28 C 6.132548 8.521002 7.886762 11.780879 8.709605 29 C 6.577330 8.975919 8.529582 12.832530 9.505163 30 C 5.863230 8.196113 7.934668 12.657114 9.049311 31 C 4.511312 6.823765 6.573832 11.418096 7.715334 32 H 6.709688 7.846628 6.941187 8.667719 6.993599 33 H 5.682922 7.575805 7.146220 11.145572 7.982354 34 H 2.442891 4.162614 3.138760 7.033592 3.729524 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893192 7.120242 6.251186 9.678287 6.859646 42 H 7.645709 10.047731 9.610020 13.848991 10.578393 43 H 6.506567 8.755395 8.635978 13.553269 9.826390 44 H 3.375467 5.095137 4.964197 9.808034 6.071047 45 H 2.547180 3.860277 3.476801 8.050800 4.410025 46 H 2.756531 4.804559 4.176135 8.526362 5.058090 47 H 2.705174 4.535848 4.423699 9.433425 5.598724 48 H 3.435113 5.728540 5.400638 10.196869 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008740 8.963629 7.864578 6.662483 27 C 8.640951 9.537852 9.292112 8.082252 7.010797 28 C 10.027328 10.922809 10.652768 9.422831 8.377770 29 C 10.787117 11.783690 11.641024 10.465442 9.337215 30 C 10.268328 11.367646 11.388510 10.305501 9.085041 31 C 8.911246 10.036676 10.119144 9.086602 7.831772 32 H 7.742242 8.164445 7.888711 7.145806 6.668414 33 H 8.991499 9.939595 9.986779 9.087238 8.046050 34 H 5.048915 5.935819 5.782130 4.674054 3.489234 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973120 8.595526 7.334667 6.366747 42 H 11.866053 12.850362 12.678672 11.483601 10.378632 43 H 10.999373 12.151553 12.255785 11.218370 9.964486 44 H 7.016470 8.170924 8.492104 7.731328 6.503123 45 H 5.328554 6.429560 6.742494 6.043625 4.859911 46 H 6.422598 7.400977 7.263569 6.095623 4.868591 47 H 6.813659 7.961506 8.092922 7.108688 5.797739 48 H 7.822455 8.914988 8.895384 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460626 6.260286 7.057582 7.125571 33 H 3.000161 3.427927 3.797841 3.820744 3.430388 34 H 3.193589 3.610134 4.997301 5.877602 5.633293 35 H 2.758777 4.045719 5.007422 5.058565 4.098272 36 H 7.272183 8.295805 9.591881 10.016887 9.192555 37 H 8.274262 9.082173 10.454839 11.099896 10.456299 38 H 9.984005 10.556227 11.941824 12.773666 12.313377 39 H 8.093611 8.125643 9.411460 10.547170 10.529606 40 H 5.852839 6.089167 7.434682 8.441335 8.278032 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956234 4.883204 4.933520 4.008659 45 H 3.452445 4.467317 5.684739 6.103758 5.406181 46 H 3.330109 3.688423 4.793552 5.499669 5.265418 47 H 4.012442 4.753061 5.687582 6.012123 5.443941 48 H 2.666550 3.209199 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990287 4.159761 0.000000 34 H 4.430393 4.888546 4.860070 0.000000 35 H 2.817951 7.099215 4.752642 3.499154 0.000000 36 H 7.822140 8.645544 8.506089 5.201000 5.216192 37 H 9.076258 8.204510 9.175980 5.577196 6.812329 38 H 10.968141 8.909838 10.780431 6.957710 8.937257 39 H 9.388507 7.201558 9.357908 4.970948 8.063244 40 H 7.082248 6.331663 7.461550 2.719901 5.603258 41 H 3.370755 5.081262 3.987900 3.169899 4.529553 42 H 3.392128 7.823590 4.583118 6.932388 6.068617 43 H 2.137027 7.935695 3.984620 6.554315 4.568286 44 H 2.780793 5.160711 2.713974 3.632723 2.584768 45 H 4.089255 4.593531 3.805504 2.543560 3.046174 46 H 4.263645 7.273950 6.122478 2.643120 3.063190 47 H 4.440392 8.506655 6.753643 3.897121 2.522329 48 H 3.087824 7.768079 5.614738 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745226 10.012466 7.276051 5.403255 42 H 11.085199 12.184459 13.844615 11.523574 9.463391 43 H 9.702888 11.103593 13.066256 11.494741 9.198127 44 H 5.982627 7.017731 8.972887 8.257084 6.076033 45 H 4.760321 5.417555 7.242159 6.630684 4.570596 46 H 5.820740 6.868738 8.433146 6.315163 3.972592 47 H 5.435609 7.015763 8.903289 7.513983 5.114639 48 H 6.733548 8.114913 9.912823 8.025286 5.639143 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929199 4.489103 0.000000 45 H 4.542297 7.158945 6.056916 1.774706 0.000000 46 H 3.526575 6.465209 6.100840 4.761351 4.391125 47 H 4.920729 6.937288 6.025597 4.930395 4.837828 48 H 3.563345 5.200213 4.599527 4.427167 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919958515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376218551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3495 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2592 2473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000312 -0.000003213 -0.000002159 2 9 -0.000000478 -0.000001303 -0.000001057 3 9 0.000002359 0.000002897 0.000001511 4 8 0.000000674 0.000000978 0.000000135 5 7 -0.000002115 0.000000549 0.000001209 6 7 -0.000002349 0.000001465 0.000001312 7 7 -0.000002564 0.000002331 0.000002526 8 7 0.000000369 -0.000000993 -0.000000847 9 7 -0.000000324 0.000001587 0.000001214 10 6 -0.000002484 0.000002283 0.000002154 11 6 -0.000002173 0.000001098 0.000001402 12 6 -0.000001285 -0.000000173 0.000000127 13 6 0.000000078 -0.000000128 -0.000000067 14 6 0.000000780 -0.000001183 -0.000001113 15 6 0.000002419 -0.000001027 -0.000001270 16 6 0.000000461 -0.000001526 -0.000001236 17 6 -0.000000536 -0.000002639 -0.000001714 18 6 -0.000000162 -0.000001431 -0.000001040 19 6 -0.000000344 0.000001072 0.000000796 20 6 -0.000000220 -0.000000868 -0.000000538 21 6 -0.000000997 -0.000001297 -0.000000638 22 6 -0.000001036 -0.000000712 -0.000000224 23 6 -0.000000237 0.000000402 0.000000380 24 6 0.000000580 0.000000875 0.000000548 25 6 0.000000553 0.000000236 0.000000013 26 6 0.000000827 0.000000184 0.000000179 27 6 0.000001276 0.000001414 0.000000790 28 6 0.000001819 0.000001813 0.000000778 29 6 0.000001438 0.000001120 0.000000517 30 6 0.000000717 0.000000044 -0.000000184 31 6 0.000000475 -0.000000419 -0.000000459 32 1 -0.000003021 0.000002945 0.000002840 33 1 -0.000002121 0.000000894 0.000001090 34 1 0.000000499 0.000000462 0.000000205 35 1 0.000000470 -0.000001979 -0.000001416 36 1 -0.000000912 -0.000003292 -0.000002133 37 1 -0.000001629 -0.000002143 -0.000001147 38 1 -0.000001668 -0.000001041 -0.000000343 39 1 0.000001129 0.000001753 0.000000959 40 1 0.000001195 0.000000632 0.000000121 41 1 0.000001664 0.000001935 0.000001060 42 1 0.000001745 0.000001455 0.000000623 43 1 0.000000481 -0.000000549 -0.000000513 44 1 -0.000001749 -0.000001002 -0.000000202 45 1 -0.000001715 -0.000000689 -0.000000073 46 1 0.000002804 -0.000000301 -0.000000905 47 1 0.000002843 -0.000001776 -0.000001978 48 1 0.000002776 -0.000000740 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000083 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 49 DE= -2.36D-11 DEPred=-1.04D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00269 0.00324 0.00424 0.00849 Eigenvalues --- 0.01004 0.01155 0.01348 0.01487 0.01628 Eigenvalues --- 0.01823 0.01909 0.02055 0.02068 0.02085 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02426 Eigenvalues --- 0.02486 0.02494 0.03185 0.03317 0.04363 Eigenvalues --- 0.04507 0.04778 0.05237 0.05492 0.05527 Eigenvalues --- 0.05661 0.05956 0.06153 0.06560 0.07167 Eigenvalues --- 0.07261 0.08234 0.09052 0.09347 0.12635 Eigenvalues --- 0.14688 0.15470 0.15817 0.15972 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16006 Eigenvalues --- 0.16011 0.16042 0.16112 0.16739 0.18246 Eigenvalues --- 0.19288 0.20971 0.21079 0.22027 0.22168 Eigenvalues --- 0.22855 0.22932 0.23258 0.23512 0.23805 Eigenvalues --- 0.24108 0.24291 0.24731 0.24922 0.24975 Eigenvalues --- 0.25013 0.25111 0.25266 0.25882 0.26750 Eigenvalues --- 0.28452 0.28665 0.29096 0.30354 0.31357 Eigenvalues --- 0.32341 0.32669 0.33458 0.34425 0.34490 Eigenvalues --- 0.34612 0.34716 0.34895 0.35262 0.35322 Eigenvalues --- 0.35360 0.35384 0.35398 0.35433 0.35439 Eigenvalues --- 0.35668 0.35901 0.35973 0.36019 0.36415 Eigenvalues --- 0.39344 0.41086 0.41352 0.41743 0.42315 Eigenvalues --- 0.42913 0.44008 0.45379 0.46217 0.46417 Eigenvalues --- 0.46623 0.46847 0.46933 0.47225 0.47702 Eigenvalues --- 0.47827 0.47964 0.48723 0.51031 0.51670 Eigenvalues --- 0.52601 0.53137 0.54257 0.55529 0.58952 Eigenvalues --- 0.63869 0.64921 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.12382613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45180736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96287 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23318 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.271696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972879 6.691883 2 9 0 -2.042500 10.785560 2.824368 3 9 0 2.437555 9.519130 0.032421 4 8 0 1.047518 8.397421 4.476813 5 7 0 1.088615 11.135372 5.110546 6 7 0 2.078639 10.843442 5.978904 7 7 0 2.756066 12.416606 4.498243 8 7 0 -0.525813 7.362376 6.471545 9 7 0 3.815712 4.289781 11.927151 10 6 0 3.051727 11.639085 5.571744 11 6 0 1.512244 12.064729 4.232929 12 6 0 -0.149027 10.399696 5.133797 13 6 0 -0.089738 9.166105 4.189698 14 6 0 -1.387744 8.311803 4.361173 15 6 0 -1.367158 7.088611 3.437480 16 6 0 -1.515321 7.866023 5.789411 17 6 0 -2.201023 7.294469 8.052827 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020139 4.760557 11.221759 20 6 0 0.115653 6.462884 8.663405 21 6 0 -0.086655 6.433756 10.050951 22 6 0 0.860684 5.874090 10.893467 23 6 0 2.039620 5.337503 10.355801 24 6 0 2.257467 5.370849 8.971703 25 6 0 1.301102 5.929657 8.137430 26 6 0 0.045824 9.650213 2.755026 27 6 0 1.187286 9.343375 2.014961 28 6 0 1.327448 9.829054 0.722528 29 6 0 0.361941 10.624953 0.121476 30 6 0 -0.782142 10.938182 0.849592 31 6 0 -0.919449 10.450144 2.139857 32 1 0 4.009162 11.663268 6.073730 33 1 0 0.888022 12.447571 3.438019 34 1 0 0.883791 7.976146 5.342361 35 1 0 -2.247602 8.940688 4.114306 36 1 0 -2.738618 7.099963 8.970158 37 1 0 -0.983359 6.870278 10.480063 38 1 0 0.701968 5.856555 11.966863 39 1 0 3.172419 4.956765 8.560386 40 1 0 1.461721 5.952139 7.064901 41 1 0 1.964083 8.734167 2.460248 42 1 0 0.507703 10.988521 -0.889981 43 1 0 -1.569448 11.556200 0.430756 44 1 0 -0.968705 11.062317 4.851988 45 1 0 -0.299199 10.072553 6.164127 46 1 0 -0.480909 6.483540 3.640646 47 1 0 -2.257153 6.472972 3.592357 48 1 0 -1.339878 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876330 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240519 4.789891 0.000000 5 N 5.402644 3.892668 5.497202 2.810638 0.000000 6 N 5.873970 5.190206 6.102726 3.050001 1.348857 7 N 7.592664 5.337453 5.332952 4.367316 2.190176 8 N 2.554329 5.226896 7.409147 2.743291 4.323679 9 N 9.347558 12.624360 13.066370 8.946684 10.038192 10 C 7.160620 5.850447 5.962844 3.965364 2.078519 11 C 6.566331 4.031938 4.998053 3.704673 1.346617 12 C 4.052662 3.011245 5.787041 2.423315 1.439971 13 C 4.016572 2.880979 4.877990 1.402378 2.472749 14 C 2.852112 2.984954 5.901580 2.439509 3.829681 15 C 3.745289 3.807811 5.654882 2.936640 5.020582 16 C 1.737581 4.194413 7.176415 2.928044 4.234381 17 C 1.716066 6.288850 9.528506 4.955542 5.850749 18 C 2.542776 6.302973 8.769446 4.044554 5.262194 19 C 8.187576 11.508569 12.173114 7.912794 9.039689 20 C 3.981365 7.578754 9.445938 4.705142 5.949925 21 C 4.703010 8.659506 10.782491 6.017753 6.920553 22 C 6.077383 9.882377 11.564391 6.897503 7.821458 23 C 6.762400 10.152218 11.145247 6.701482 7.876065 24 C 6.290490 9.251948 9.856542 5.552310 7.035941 25 C 4.973135 7.936504 8.936834 4.422022 6.025499 26 C 5.250414 2.378008 3.626311 2.353175 2.973481 27 C 6.422951 3.628575 2.350430 2.641038 3.578218 28 C 7.600883 4.085240 1.343368 4.027727 4.584562 29 C 7.841018 3.621154 2.353497 4.939725 5.067485 30 C 6.915772 2.347666 3.612191 4.791645 4.657719 31 C 5.583110 1.357314 4.071554 3.680217 3.650596 32 H 7.942144 6.924690 6.600354 4.689054 3.120255 33 H 6.760066 3.424442 4.751306 4.184286 2.135287 34 H 4.108086 4.774545 5.743731 0.976449 3.174335 35 H 2.853264 2.260434 6.240759 3.359221 4.115760 36 H 2.453349 7.199927 10.607934 6.017339 6.769700 37 H 4.429221 8.663769 11.308063 6.518868 7.163506 38 H 6.780964 10.743017 12.603873 7.916834 8.661668 39 H 7.116278 9.699079 9.699556 5.747076 7.376912 40 H 4.908822 7.322817 7.945530 3.584573 5.551993 41 H 6.564431 4.515917 2.595127 2.240541 3.681890 42 H 8.880137 4.510113 2.595046 5.983952 6.030369 43 H 7.353762 2.558719 4.512692 5.761681 5.398410 44 H 4.128075 2.311033 6.100184 3.362675 2.074790 45 H 3.458546 3.834249 6.737500 2.732534 2.040991 46 H 4.225564 4.648898 5.545406 2.588088 5.124797 47 H 3.521807 4.385693 6.632684 3.925126 5.936079 48 H 4.644692 3.483510 4.930925 3.323393 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375350 6.341127 0.000000 9 N 9.019398 11.061502 7.619273 0.000000 10 C 1.321260 1.358072 5.647892 9.746135 0.000000 11 C 2.204717 1.319584 5.592603 11.178410 2.084132 12 C 2.423553 3.593246 3.340188 9.959914 3.460160 13 C 3.273618 4.331230 2.941161 9.944811 4.230187 14 C 4.587162 5.834326 2.469415 10.024802 5.678485 15 C 5.694831 6.820097 3.160437 10.332963 6.692416 16 C 4.670918 6.373356 1.303110 8.881513 5.928010 17 C 5.933959 7.965179 2.304645 7.761420 7.254161 18 C 5.140737 7.267117 1.375900 6.858050 6.437784 19 C 8.085508 10.192669 6.473621 1.162818 8.901563 20 C 5.499923 7.730923 2.454549 5.391183 6.706114 21 C 6.380862 8.643387 3.723888 4.831690 7.550377 22 C 7.094420 9.343226 4.867315 3.508665 8.145955 23 C 7.033784 9.216181 5.076317 2.592560 7.976309 24 C 6.240040 8.360809 4.238350 3.511626 7.175051 25 C 5.423013 7.578991 2.857529 4.834713 6.499615 26 C 3.993685 4.247016 4.401532 11.272718 4.574381 27 C 4.330999 4.251177 5.169160 11.432365 4.625703 28 C 5.405807 4.795039 6.524590 12.744355 5.455661 29 C 6.107720 5.300749 7.194158 13.836073 6.161885 30 C 5.873915 5.293137 6.667718 13.713272 6.122788 31 C 4.886870 4.789402 5.334116 12.496518 5.381605 32 H 2.099530 2.149402 6.262741 9.416384 1.081321 33 H 3.232165 2.148167 6.087727 12.132035 3.144527 34 H 3.170841 4.892406 1.907552 8.095981 4.262591 35 H 5.080704 6.104597 3.318465 10.928645 6.122774 36 H 6.794644 8.857554 3.347899 7.720115 8.104378 37 H 6.739607 8.973696 4.064446 5.637740 7.944497 38 H 7.913275 10.150561 5.828676 3.485938 8.936251 39 H 6.520228 8.504328 4.881305 3.491962 7.321199 40 H 5.048249 7.074772 2.508212 5.652096 6.090895 41 H 4.104034 4.282641 4.916493 10.620893 4.393509 42 H 7.047727 6.010617 8.270983 14.835597 6.974896 43 H 6.678211 5.999568 7.427548 14.627642 6.913167 44 H 3.256401 3.979089 4.063089 10.900268 4.124873 45 H 2.506530 4.195760 2.736955 9.142505 3.746151 46 H 5.570231 6.812837 2.964516 9.588519 6.541276 47 H 6.602704 7.828140 3.475385 10.541101 7.667523 48 H 6.034202 6.809736 4.161730 11.278816 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150899 4.730101 4.783755 3.914677 4.694586 18 C 6.590862 4.327565 4.230883 3.663404 4.349269 19 C 10.220980 8.882949 8.861720 8.894291 9.233808 20 C 7.277380 5.294023 5.231028 4.918120 5.468140 21 C 8.253104 6.317514 6.466841 6.131351 6.768052 22 C 9.116540 7.394215 7.528691 7.325894 7.875918 23 C 9.111711 7.595084 7.563941 7.518567 7.907951 24 C 8.235251 6.768311 6.540712 6.572195 6.834927 25 C 7.275219 5.577269 5.290900 5.211969 5.527415 26 C 3.188177 2.501649 1.520204 2.534989 3.004008 27 C 3.525727 3.553687 2.528181 3.633131 3.692249 28 C 4.165970 4.686673 3.803838 4.786863 4.705517 29 C 4.505574 5.043332 4.345421 5.136838 5.146978 30 C 4.240316 4.364083 3.843955 4.426717 4.675319 31 C 3.591791 3.091889 2.557152 3.118662 3.631001 32 H 3.127990 4.446416 5.156198 6.579647 7.535390 33 H 1.080788 2.853931 3.505574 4.809979 5.814145 34 H 4.282792 2.642690 1.921561 2.497052 3.079458 35 H 4.889800 2.751742 2.170915 1.093524 2.159505 36 H 8.072178 5.684354 5.842799 4.953398 5.700136 37 H 8.499238 6.460299 6.755596 6.299392 7.056412 38 H 9.950463 8.249553 8.489065 8.260851 8.862823 39 H 8.485648 7.238717 6.889349 7.048741 7.169149 40 H 6.736942 5.109251 4.582947 4.582315 4.738387 41 H 3.799895 3.793032 2.719513 3.876423 3.841875 42 H 5.330247 6.088014 5.429666 6.191298 6.119749 43 H 4.920563 5.047147 4.693798 5.099736 5.388939 44 H 2.746483 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745144 4.180795 46 H 5.955932 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715867 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720987 10.219631 6.713635 27 C 4.871667 7.220421 6.527385 10.446373 7.324442 28 C 6.132547 8.521004 7.886757 11.780862 8.709597 29 C 6.577333 8.975926 8.529581 12.832515 9.505158 30 C 5.863235 8.196125 7.934671 12.657103 9.049310 31 C 4.511318 6.823777 6.573836 11.418087 7.715333 32 H 6.709681 7.846631 6.941165 8.667629 6.993556 33 H 5.682929 7.575824 7.146216 11.145524 7.982336 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893185 7.120237 6.251177 9.678270 6.859634 42 H 7.645712 10.047738 9.610019 13.848976 10.578388 43 H 6.506575 8.755410 8.635984 13.553259 9.826390 44 H 3.375477 5.095160 4.964202 9.808009 6.071040 45 H 2.547182 3.860294 3.476799 8.050773 4.410012 46 H 2.756530 4.804554 4.176142 8.526387 5.058104 47 H 2.705172 4.535835 4.423702 9.433448 5.598735 48 H 3.435112 5.728534 5.400642 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008736 8.963620 7.864565 6.662472 27 C 8.640947 9.537845 9.292099 8.082234 7.010781 28 C 10.027323 10.922802 10.652754 9.422813 8.377754 29 C 10.787115 11.783685 11.641012 10.465426 9.337202 30 C 10.268329 11.367644 11.388502 10.305489 9.085032 31 C 8.911248 10.036674 10.119137 9.086592 7.831764 32 H 7.742209 8.164396 7.888633 7.145713 6.668338 33 H 8.991487 9.939572 9.986739 9.087190 8.046011 34 H 5.048916 5.935819 5.782124 4.674043 3.489222 35 H 6.796923 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973110 8.595510 7.334646 6.366727 42 H 11.866051 12.850356 12.678659 11.483585 10.378619 43 H 10.999376 12.151552 12.255778 11.218360 9.964480 44 H 7.016467 8.170914 8.492083 7.731303 6.503103 45 H 5.328548 6.429547 6.742471 6.043595 4.859884 46 H 6.422610 7.400993 7.263592 6.095650 4.868615 47 H 6.813666 7.961518 8.092943 7.108715 5.797763 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260294 7.057594 7.125584 33 H 3.000164 3.427927 3.797844 3.820753 3.430402 34 H 3.193586 3.610127 4.997295 5.877597 5.633291 35 H 2.758781 4.045722 5.007427 5.058573 4.098282 36 H 7.272191 8.295806 9.591883 10.016896 9.192568 37 H 8.274265 9.082173 10.454840 11.099899 10.456305 38 H 9.984003 10.556222 11.941819 12.773662 12.313376 39 H 8.093594 8.125620 9.411436 10.547149 10.529589 40 H 5.852823 6.089146 7.434661 8.441319 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956233 4.883205 4.933523 4.008664 45 H 3.452446 4.467317 5.684740 6.103760 5.406184 46 H 3.330103 3.688412 4.793540 5.499660 5.265412 47 H 4.012442 4.753057 5.687580 6.012123 5.443943 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430393 4.888528 4.860059 0.000000 35 H 2.817960 7.099217 4.752655 3.499155 0.000000 36 H 7.822154 8.645552 8.506114 5.201005 5.216192 37 H 9.076264 8.204498 9.175982 5.577202 6.812325 38 H 10.968141 8.909796 10.780412 6.957712 8.937253 39 H 9.388493 7.201443 9.357846 4.970932 8.063244 40 H 7.082237 6.331577 7.461504 2.719881 5.603259 41 H 3.370755 5.081262 3.987895 3.169890 4.529553 42 H 3.392128 7.823603 4.583127 6.932383 6.068626 43 H 2.137027 7.935710 3.984636 6.554314 4.568297 44 H 2.780798 5.160712 2.713976 3.632721 2.584775 45 H 4.089258 4.593530 3.805505 2.543558 3.046171 46 H 4.263641 7.273940 6.122474 2.643125 3.063190 47 H 4.440395 8.506649 6.753649 3.897124 2.522329 48 H 3.087821 7.768079 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745224 10.012459 7.276024 5.403229 42 H 11.085208 12.184462 13.844612 11.523552 9.463374 43 H 9.702906 11.103600 13.066256 11.494726 9.198117 44 H 5.982656 7.017738 8.972879 8.257051 6.076009 45 H 4.760343 5.417559 7.242149 6.630647 4.570563 46 H 5.820732 6.868744 8.433161 6.315195 3.972621 47 H 5.435593 7.015761 8.903298 7.514017 5.114670 48 H 6.733540 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929202 4.489109 0.000000 45 H 4.542295 7.158947 6.056920 1.774706 0.000000 46 H 3.526563 6.465199 6.100835 4.761354 4.391125 47 H 4.920723 6.937288 6.025601 4.930401 4.837827 48 H 3.563345 5.200211 4.599524 4.427170 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335673 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923262987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379523268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 870. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 870. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2864 858. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000184 -0.000002923 -0.000002056 2 9 -0.000000195 -0.000001582 -0.000000816 3 9 0.000002434 0.000002892 0.000001459 4 8 0.000000740 0.000000655 0.000000608 5 7 -0.000001807 0.000000681 0.000000835 6 7 -0.000002239 0.000001196 0.000001705 7 7 -0.000002749 0.000002032 0.000002060 8 7 0.000000454 -0.000000903 -0.000000742 9 7 -0.000000301 0.000001538 0.000001248 10 6 -0.000002878 0.000002400 0.000002295 11 6 -0.000002201 0.000001530 0.000001503 12 6 -0.000001412 -0.000000430 0.000000077 13 6 0.000000390 -0.000000117 -0.000000201 14 6 0.000000814 -0.000001249 -0.000001084 15 6 0.000002397 -0.000001005 -0.000001373 16 6 0.000000177 -0.000001627 -0.000001268 17 6 -0.000000569 -0.000002651 -0.000001842 18 6 -0.000000184 -0.000001562 -0.000000970 19 6 -0.000000535 0.000001217 0.000000609 20 6 -0.000000163 -0.000000829 -0.000000576 21 6 -0.000000990 -0.000001322 -0.000000617 22 6 -0.000000888 -0.000000735 -0.000000277 23 6 -0.000000204 0.000000360 0.000000416 24 6 0.000000521 0.000000851 0.000000661 25 6 0.000000663 0.000000234 0.000000067 26 6 0.000000476 0.000000489 -0.000000020 27 6 0.000001458 0.000001468 0.000000568 28 6 0.000001774 0.000001800 0.000000878 29 6 0.000001405 0.000001140 0.000000433 30 6 0.000000758 0.000000012 -0.000000191 31 6 0.000000365 -0.000000358 -0.000000272 32 1 -0.000003023 0.000002937 0.000002862 33 1 -0.000002067 0.000000857 0.000001171 34 1 0.000000546 0.000000482 0.000000322 35 1 0.000000457 -0.000001812 -0.000001492 36 1 -0.000000906 -0.000003300 -0.000002148 37 1 -0.000001628 -0.000002135 -0.000001130 38 1 -0.000001684 -0.000001024 -0.000000374 39 1 0.000001078 0.000001739 0.000000950 40 1 0.000001184 0.000000591 0.000000133 41 1 0.000001595 0.000002027 0.000000986 42 1 0.000001745 0.000001466 0.000000603 43 1 0.000000475 -0.000000559 -0.000000516 44 1 -0.000001788 -0.000000935 -0.000000324 45 1 -0.000001748 -0.000000673 -0.000000027 46 1 0.000002803 -0.000000316 -0.000000920 47 1 0.000002850 -0.000001769 -0.000001984 48 1 0.000002784 -0.000000778 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000092 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 50 DE= 2.46D-11 DEPred=-1.27D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00265 0.00319 0.00452 0.00851 Eigenvalues --- 0.01005 0.01141 0.01352 0.01516 0.01629 Eigenvalues --- 0.01824 0.01910 0.02055 0.02068 0.02097 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02434 Eigenvalues --- 0.02484 0.02492 0.03180 0.03318 0.04222 Eigenvalues --- 0.04506 0.04776 0.05241 0.05497 0.05535 Eigenvalues --- 0.05661 0.05963 0.06336 0.06593 0.07127 Eigenvalues --- 0.07307 0.08237 0.09061 0.09356 0.12643 Eigenvalues --- 0.14655 0.15482 0.15825 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16011 0.16043 0.16116 0.16715 0.18247 Eigenvalues --- 0.19329 0.20993 0.21086 0.22026 0.22174 Eigenvalues --- 0.22822 0.22937 0.23285 0.23504 0.23805 Eigenvalues --- 0.24106 0.24308 0.24726 0.24913 0.24970 Eigenvalues --- 0.25013 0.25112 0.25263 0.25882 0.26841 Eigenvalues --- 0.28452 0.28773 0.29109 0.30363 0.31447 Eigenvalues --- 0.32369 0.32782 0.33472 0.34432 0.34491 Eigenvalues --- 0.34601 0.34709 0.34891 0.35259 0.35318 Eigenvalues --- 0.35360 0.35382 0.35398 0.35435 0.35441 Eigenvalues --- 0.35666 0.35901 0.35975 0.36041 0.36431 Eigenvalues --- 0.39408 0.41177 0.41327 0.41764 0.42316 Eigenvalues --- 0.42945 0.44072 0.45378 0.46155 0.46481 Eigenvalues --- 0.46624 0.46843 0.46932 0.47239 0.47701 Eigenvalues --- 0.47839 0.47973 0.48732 0.51103 0.51628 Eigenvalues --- 0.52598 0.53156 0.54266 0.55550 0.58999 Eigenvalues --- 0.63895 0.65202 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.11234836D-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= 2.17169134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D2 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 -0.00000 0.00000 0.00001 0.00001 1.23319 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00001 0.00001 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 0.00001 0.00001 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00004 -0.00004 2.33739 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00004 -0.00004 -1.81266 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32953 D67 0.27504 -0.00000 0.00000 -0.00004 -0.00004 0.27500 D68 -2.86596 -0.00000 0.00000 -0.00003 -0.00003 -2.86599 D69 -0.01419 0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.929204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996282 7.972939 6.691901 2 9 0 -2.042503 10.785535 2.824363 3 9 0 2.437568 9.519146 0.032424 4 8 0 1.047532 8.397434 4.476826 5 7 0 1.088597 11.135396 5.110537 6 7 0 2.078623 10.843486 5.978898 7 7 0 2.756031 12.416647 4.498224 8 7 0 -0.525807 7.362367 6.471547 9 7 0 3.815685 4.289704 11.927139 10 6 0 3.051701 11.639140 5.571733 11 6 0 1.512213 12.064753 4.232913 12 6 0 -0.149035 10.399703 5.133791 13 6 0 -0.089729 9.166107 4.189699 14 6 0 -1.387730 8.311796 4.361174 15 6 0 -1.367129 7.088597 3.437492 16 6 0 -1.515310 7.866031 5.789416 17 6 0 -2.201005 7.294522 8.052845 18 6 0 -0.885709 7.039725 7.759752 19 6 0 3.020118 4.760496 11.221751 20 6 0 0.115655 6.462881 8.663410 21 6 0 -0.086642 6.433769 10.050958 22 6 0 0.860691 5.874085 10.893469 23 6 0 2.039607 5.337462 10.355798 24 6 0 2.257442 5.370791 8.971697 25 6 0 1.301085 5.929619 8.137428 26 6 0 0.045832 9.650210 2.755025 27 6 0 1.187299 9.343383 2.014963 28 6 0 1.327456 9.829058 0.722529 29 6 0 0.361942 10.624945 0.121473 30 6 0 -0.782146 10.938164 0.849587 31 6 0 -0.919449 10.450129 2.139853 32 1 0 4.009135 11.663339 6.073719 33 1 0 0.887987 12.447580 3.438000 34 1 0 0.883801 7.976154 5.342371 35 1 0 -2.247590 8.940673 4.114296 36 1 0 -2.738596 7.100040 8.970183 37 1 0 -0.983329 6.870318 10.480075 38 1 0 0.701983 5.856563 11.966867 39 1 0 3.172379 4.956678 8.560375 40 1 0 1.461695 5.952087 7.064897 41 1 0 1.964103 8.734185 2.460253 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569458 11.556172 0.430748 44 1 0 -0.968721 11.062311 4.851976 45 1 0 -0.299204 10.072564 6.164123 46 1 0 -0.480879 6.483532 3.640670 47 1 0 -2.257122 6.472954 3.592367 48 1 0 -1.339843 7.401333 2.390407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876294 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630246 4.240516 4.789900 0.000000 5 N 5.402599 3.892657 5.497201 2.810643 0.000000 6 N 5.873932 5.190196 6.102727 3.050007 1.348857 7 N 7.592619 5.337440 5.332945 4.367322 2.190175 8 N 2.554329 5.226892 7.409156 2.743296 4.323702 9 N 9.347557 12.624370 13.066389 8.946691 10.038256 10 C 7.160580 5.850436 5.962841 3.965372 2.078518 11 C 6.566285 4.031926 4.998050 3.704680 1.346617 12 C 4.052617 3.011237 5.787041 2.423315 1.439971 13 C 4.016555 2.880975 4.877992 1.402378 2.472750 14 C 2.852113 2.984946 5.901582 2.439510 3.829681 15 C 3.745314 3.807808 5.654889 2.936641 5.020583 16 C 1.737580 4.194398 7.176419 2.928044 4.234378 17 C 1.716066 6.288825 9.528507 4.955534 5.850724 18 C 2.542776 6.302962 8.769452 4.044552 5.262200 19 C 8.187575 11.508577 12.173132 7.912801 9.039749 20 C 3.981366 7.578750 9.445949 4.705144 5.949952 21 C 4.703011 8.659500 10.782495 6.017747 6.920567 22 C 6.077384 9.882375 11.564398 6.897500 7.821486 23 C 6.762400 10.152223 11.145263 6.701489 7.876117 24 C 6.290489 9.251956 9.856566 5.552325 7.036010 25 C 4.973134 7.936508 8.936856 4.422037 6.025558 26 C 5.250399 2.378007 3.626311 2.353178 2.973477 27 C 6.422945 3.628575 2.350430 2.641046 3.578216 28 C 7.600875 4.085239 1.343368 4.027735 4.584559 29 C 7.841003 3.621155 2.353497 4.939731 5.067479 30 C 6.915750 2.347666 3.612191 4.791649 4.657711 31 C 5.583086 1.357314 4.071554 3.680219 3.650589 32 H 7.942107 6.924679 6.600351 4.689062 3.120255 33 H 6.760017 3.424430 4.751302 4.184292 2.135287 34 H 4.108076 4.774541 5.743740 0.976449 3.174350 35 H 2.853260 2.260421 6.240754 3.359221 4.115756 36 H 2.453349 7.199897 10.607935 6.017330 6.769666 37 H 4.429222 8.663757 11.308060 6.518856 7.163498 38 H 6.780965 10.743014 12.603876 7.916827 8.661687 39 H 7.116277 9.699093 9.699588 5.747099 7.376998 40 H 4.908821 7.322824 7.945559 3.584601 5.552065 41 H 6.564431 4.515916 2.595127 2.240551 3.681892 42 H 8.880122 4.510113 2.595046 5.983959 6.030363 43 H 7.353735 2.558720 4.512693 5.761684 5.398400 44 H 4.128020 2.311023 6.100184 3.362675 2.074789 45 H 3.458498 3.834242 6.737501 2.732532 2.040991 46 H 4.225588 4.648898 5.545423 2.588091 5.124802 47 H 3.521849 4.385686 6.632691 3.925128 5.936079 48 H 4.644715 3.483514 4.930927 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375381 6.341153 0.000000 9 N 9.019480 11.061593 7.619272 0.000000 10 C 1.321260 1.358072 5.647922 9.746234 0.000000 11 C 2.204717 1.319584 5.592624 11.178483 2.084132 12 C 2.423553 3.593246 3.340204 9.959953 3.460160 13 C 3.273619 4.331229 2.941169 9.944825 4.230188 14 C 4.587166 5.834324 2.469413 10.024798 5.678487 15 C 5.694835 6.820097 3.160422 10.332932 6.692420 16 C 4.670921 6.373354 1.303110 8.881513 5.928012 17 C 5.933938 7.965155 2.304646 7.761420 7.254139 18 C 5.140750 7.267126 1.375900 6.858049 6.437798 19 C 8.085585 10.192752 6.473620 1.162818 8.901654 20 C 5.499959 7.730957 2.454549 5.391183 6.706153 21 C 6.380881 8.643406 3.723888 4.831690 7.550400 22 C 7.094457 9.343264 4.867315 3.508665 8.145997 23 C 7.033852 9.216251 5.076317 2.592560 7.976387 24 C 6.240129 8.360899 4.238349 3.511625 7.175151 25 C 5.423091 7.579064 2.857527 4.834712 6.499699 26 C 3.993683 4.247010 4.401538 11.272732 4.574377 27 C 4.330999 4.251172 5.169169 11.432381 4.625701 28 C 5.405806 4.795030 6.524597 12.744372 5.455657 29 C 6.107716 5.300737 7.194162 13.836090 6.161877 30 C 5.873908 5.293124 6.667719 13.713287 6.122778 31 C 4.886863 4.789390 5.334117 12.496532 5.381596 32 H 2.099530 2.149401 6.262774 9.416499 1.081321 33 H 3.232166 2.148167 6.087743 12.132100 3.144527 34 H 3.170861 4.892423 1.907556 8.095989 4.262612 35 H 5.080705 6.104590 3.318467 10.928648 6.122771 36 H 6.794614 8.857520 3.347899 7.720115 8.104346 37 H 6.739600 8.973690 4.064447 5.637740 7.944492 38 H 7.913300 10.150588 5.828676 3.485938 8.936281 39 H 6.520340 8.504443 4.881303 3.491962 7.321328 40 H 5.048345 7.074861 2.508210 5.652096 6.090996 41 H 4.104038 4.282639 4.916505 10.620909 4.393511 42 H 7.047722 6.010604 8.270987 14.835615 6.974887 43 H 6.678202 5.999553 7.427548 14.627656 6.913155 44 H 3.256401 3.979088 4.063099 10.900307 4.124872 45 H 2.506530 4.195760 2.736975 9.142546 3.746151 46 H 5.570239 6.812843 2.964496 9.588478 6.541285 47 H 6.602709 7.828139 3.475368 10.541063 7.667527 48 H 6.034203 6.809732 4.161716 11.278785 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744556 2.547677 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405356 2.952295 2.506307 1.501619 2.481513 17 C 7.150872 4.730074 4.783744 3.914677 4.694597 18 C 6.590867 4.327564 4.230882 3.663403 4.349263 19 C 10.221047 8.882986 8.861733 8.894288 9.233779 20 C 7.277407 5.294038 5.231033 4.918118 5.468125 21 C 8.253118 6.317520 6.466841 6.131350 6.768041 22 C 9.116570 7.394231 7.528694 7.325893 7.875901 23 C 9.111767 7.595116 7.563952 7.518564 7.907925 24 C 8.235324 6.768353 6.540729 6.572192 6.834896 25 C 7.275279 5.577306 5.290916 5.211966 5.527387 26 C 3.188172 2.501647 1.520205 2.534989 3.004011 27 C 3.525724 3.553687 2.528183 3.633133 3.692256 28 C 4.165965 4.686672 3.803839 4.786864 4.705523 29 C 4.505565 5.043329 4.345421 5.136836 5.146982 30 C 4.240305 4.364078 3.843954 4.426713 4.675321 31 C 3.591781 3.091884 2.557150 3.118657 3.631003 32 H 3.127989 4.446416 5.156199 6.579651 7.535395 33 H 1.080788 2.853931 3.505573 4.809974 5.814142 34 H 4.282807 2.642696 1.921562 2.497049 3.079449 35 H 4.889792 2.751740 2.170915 1.093524 2.159505 36 H 8.072142 5.684321 5.842786 4.953398 5.700151 37 H 8.499230 6.460291 6.755590 6.299392 7.056410 38 H 9.950485 8.249563 8.489066 8.260850 8.862809 39 H 8.485741 7.238770 6.889372 7.048737 7.169111 40 H 6.737016 5.109297 4.582969 4.582310 4.738351 41 H 3.799896 3.793034 2.719516 3.876428 3.841883 42 H 5.330237 6.088011 5.429666 6.191296 6.119753 43 H 4.920550 5.047141 4.693796 5.099730 5.388939 44 H 2.746482 1.091034 2.192447 2.825206 4.236732 45 H 3.313551 1.091400 2.182634 2.745144 4.180794 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773950 4.715865 3.508201 2.174453 1.093202 48 H 5.768582 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218073 5.720987 10.219644 6.713639 27 C 4.871670 7.220419 6.527389 10.446388 7.324450 28 C 6.132548 8.521000 7.886761 11.780878 8.709604 29 C 6.577330 8.975917 8.529581 12.832531 9.505163 30 C 5.863228 8.196110 7.934667 12.657116 9.049312 31 C 4.511311 6.823761 6.573831 11.418099 7.715334 32 H 6.709685 7.846613 6.941182 8.667735 6.993601 33 H 5.682921 7.575795 7.146218 11.145583 7.982357 34 H 2.442890 4.162610 3.138758 7.033592 3.729524 35 H 2.120641 4.268975 4.331013 9.784607 5.693753 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893192 7.120241 6.251185 9.678286 6.859646 42 H 7.645709 10.047729 9.610019 13.848992 10.578393 43 H 6.506566 8.755391 8.635977 13.553271 9.826390 44 H 3.375465 5.095127 4.964197 9.808044 6.071051 45 H 2.547177 3.860264 3.476800 8.050811 4.410029 46 H 2.756530 4.804563 4.176132 8.526348 5.058082 47 H 2.705175 4.535856 4.423698 9.433413 5.598719 48 H 3.435113 5.728544 5.400636 10.196858 6.507668 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008739 8.963630 7.864582 6.662486 27 C 8.640949 9.537850 9.292113 8.082255 7.010800 28 C 10.027325 10.922807 10.652768 9.422834 8.377772 29 C 10.787116 11.783689 11.641024 10.465444 9.337217 30 C 10.268327 11.367646 11.388512 10.305504 9.085043 31 C 8.911245 10.036676 10.119146 9.086605 7.831775 32 H 7.742236 8.164445 7.888723 7.145828 6.668432 33 H 8.991498 9.939598 9.986788 9.087252 8.046061 34 H 5.048911 5.935817 5.782130 4.674058 3.489238 35 H 6.796927 8.063657 8.385674 7.525538 6.151840 36 H 2.940213 4.261087 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192452 8.973117 8.595525 7.334669 6.366750 42 H 11.866051 12.850360 12.678672 11.483604 10.378635 43 H 10.999372 12.151554 12.255787 11.218374 9.964489 44 H 7.016472 8.170928 8.492113 7.731341 6.503134 45 H 5.328555 6.429564 6.742505 6.043640 4.859924 46 H 6.422592 7.400968 7.263557 6.095608 4.868578 47 H 6.813657 7.961501 8.092912 7.108674 5.797727 48 H 7.822451 8.914982 8.895375 7.770260 6.493744 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547449 5.460628 6.260290 7.057586 7.125575 33 H 3.000159 3.427924 3.797838 3.820743 3.430388 34 H 3.193589 3.610134 4.997302 5.877602 5.633293 35 H 2.758776 4.045719 5.007422 5.058564 4.098271 36 H 7.272179 8.295802 9.591878 10.016884 9.192550 37 H 8.274259 9.082169 10.454835 11.099893 10.456297 38 H 9.984003 10.556223 11.941821 12.773663 12.313376 39 H 8.093616 8.125647 9.411465 10.547174 10.529611 40 H 5.852844 6.089173 7.434687 8.441339 8.278036 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956234 4.883204 4.933520 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330111 3.688426 4.793555 5.499673 5.265421 47 H 4.012442 4.753062 5.687584 6.012124 5.443941 48 H 2.666550 3.209200 3.973683 4.293694 3.897990 31 32 33 34 35 31 C 0.000000 32 H 6.421691 0.000000 33 H 2.990288 4.159761 0.000000 34 H 4.430393 4.888549 4.860071 0.000000 35 H 2.817950 7.099215 4.752643 3.499154 0.000000 36 H 7.822135 8.645523 8.506076 5.200996 5.216191 37 H 9.076256 8.204494 9.175974 5.577191 6.812332 38 H 10.968140 8.909831 10.780430 6.957707 8.937259 39 H 9.388512 7.201592 9.357926 4.970953 8.063244 40 H 7.082252 6.331690 7.461565 2.719910 5.603257 41 H 3.370755 5.081264 3.987896 3.169900 4.529553 42 H 3.392128 7.823594 4.583116 6.932389 6.068616 43 H 2.137027 7.935698 3.984621 6.554315 4.568285 44 H 2.780792 5.160711 2.713976 3.632725 2.584768 45 H 4.089255 4.593530 3.805505 2.543563 3.046174 46 H 4.263647 7.273950 6.122478 2.643115 3.063190 47 H 4.440392 8.506655 6.753643 3.897117 2.522328 48 H 3.087825 7.768079 5.614738 3.740201 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745222 10.012461 7.276056 5.403262 42 H 11.085196 12.184455 13.844613 11.523578 9.463395 43 H 9.702883 11.103591 13.066256 11.494745 9.198130 44 H 5.982615 7.017728 8.972889 8.257099 6.076046 45 H 4.760306 5.417550 7.242160 6.630702 4.570612 46 H 5.820745 6.868735 8.433138 6.315146 3.972576 47 H 5.435620 7.015766 8.903286 7.513966 5.114623 48 H 6.733554 8.114913 9.912819 8.025273 5.639131 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929198 4.489103 0.000000 45 H 4.542297 7.158945 6.056915 1.774706 0.000000 46 H 3.526579 6.465212 6.100842 4.761352 4.391124 47 H 4.920730 6.937289 6.025597 4.930395 4.837827 48 H 3.563346 5.200215 4.599529 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335681 0.0738940 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920892293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377152267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000037 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1355 727. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000411 -0.000003215 -0.000002211 2 9 -0.000000505 -0.000001280 -0.000001079 3 9 0.000002344 0.000002897 0.000001525 4 8 0.000000666 0.000001009 0.000000043 5 7 -0.000001930 0.000000587 0.000001308 6 7 -0.000002429 0.000001380 0.000001227 7 7 -0.000002633 0.000002495 0.000002467 8 7 0.000000325 -0.000000961 -0.000000733 9 7 -0.000000289 0.000001561 0.000001247 10 6 -0.000002554 0.000002173 0.000002237 11 6 -0.000002226 0.000001028 0.000001273 12 6 -0.000001296 -0.000000029 0.000000216 13 6 0.000000099 -0.000000150 -0.000000037 14 6 0.000000733 -0.000001174 -0.000001149 15 6 0.000002440 -0.000001078 -0.000001286 16 6 0.000000559 -0.000001557 -0.000001143 17 6 -0.000000433 -0.000002675 -0.000001698 18 6 -0.000000096 -0.000001438 -0.000001149 19 6 -0.000000269 0.000001035 0.000000863 20 6 -0.000000242 -0.000000867 -0.000000575 21 6 -0.000001028 -0.000001260 -0.000000683 22 6 -0.000001151 -0.000000664 -0.000000157 23 6 -0.000000227 0.000000403 0.000000369 24 6 0.000000594 0.000000889 0.000000404 25 6 0.000000480 0.000000256 -0.000000021 26 6 0.000000865 0.000000174 0.000000208 27 6 0.000001249 0.000001416 0.000000823 28 6 0.000001863 0.000001799 0.000000750 29 6 0.000001408 0.000001117 0.000000556 30 6 0.000000699 0.000000057 -0.000000183 31 6 0.000000506 -0.000000428 -0.000000497 32 1 -0.000002981 0.000002946 0.000002857 33 1 -0.000002088 0.000000869 0.000001121 34 1 0.000000499 0.000000453 0.000000215 35 1 0.000000465 -0.000001997 -0.000001400 36 1 -0.000000934 -0.000003295 -0.000002114 37 1 -0.000001627 -0.000002153 -0.000001155 38 1 -0.000001670 -0.000001049 -0.000000318 39 1 0.000001149 0.000001750 0.000000956 40 1 0.000001197 0.000000633 0.000000169 41 1 0.000001664 0.000001921 0.000001059 42 1 0.000001750 0.000001456 0.000000614 43 1 0.000000493 -0.000000551 -0.000000510 44 1 -0.000001719 -0.000001032 -0.000000174 45 1 -0.000001711 -0.000000672 -0.000000128 46 1 0.000002793 -0.000000288 -0.000000906 47 1 0.000002837 -0.000001769 -0.000001976 48 1 0.000002769 -0.000000722 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000733 RMS 0.000000103 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 51 DE= -1.82D-12 DEPred=-1.93D-11 R= 9.43D-02 Trust test= 9.43D-02 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00274 0.00324 0.00421 0.00850 Eigenvalues --- 0.01005 0.01155 0.01348 0.01489 0.01628 Eigenvalues --- 0.01824 0.01910 0.02055 0.02068 0.02086 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02429 Eigenvalues --- 0.02487 0.02502 0.03191 0.03323 0.04423 Eigenvalues --- 0.04507 0.04780 0.05237 0.05492 0.05525 Eigenvalues --- 0.05661 0.05973 0.06186 0.06552 0.07203 Eigenvalues --- 0.07251 0.08234 0.09051 0.09343 0.12635 Eigenvalues --- 0.14654 0.15466 0.15819 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16011 0.16041 0.16112 0.16743 0.18257 Eigenvalues --- 0.19286 0.20978 0.21093 0.22026 0.22167 Eigenvalues --- 0.22857 0.22930 0.23262 0.23508 0.23804 Eigenvalues --- 0.24113 0.24295 0.24733 0.24936 0.24976 Eigenvalues --- 0.25013 0.25116 0.25281 0.25882 0.26775 Eigenvalues --- 0.28462 0.28818 0.29198 0.30351 0.31369 Eigenvalues --- 0.32380 0.32716 0.33457 0.34426 0.34491 Eigenvalues --- 0.34616 0.34725 0.34898 0.35260 0.35321 Eigenvalues --- 0.35360 0.35385 0.35398 0.35433 0.35441 Eigenvalues --- 0.35669 0.35901 0.35975 0.36027 0.36431 Eigenvalues --- 0.39342 0.41086 0.41356 0.41777 0.42316 Eigenvalues --- 0.42922 0.44037 0.45380 0.46205 0.46448 Eigenvalues --- 0.46630 0.46868 0.46941 0.47219 0.47695 Eigenvalues --- 0.47825 0.47969 0.48705 0.51027 0.51694 Eigenvalues --- 0.52608 0.53118 0.54272 0.55523 0.58951 Eigenvalues --- 0.63855 0.64939 1.26058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.46667564D-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= 2.46345828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96287 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23319 0.00000 0.00000 -0.00001 -0.00001 1.23318 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00001 -0.00001 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00001 -0.00001 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33739 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81266 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32953 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27500 0.00000 0.00000 0.00004 0.00004 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.419786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972878 6.691883 2 9 0 -2.042500 10.785560 2.824368 3 9 0 2.437555 9.519131 0.032422 4 8 0 1.047518 8.397420 4.476813 5 7 0 1.088615 11.135372 5.110546 6 7 0 2.078640 10.843442 5.978902 7 7 0 2.756065 12.416607 4.498241 8 7 0 -0.525812 7.362376 6.471546 9 7 0 3.815712 4.289781 11.927152 10 6 0 3.051727 11.639086 5.571741 11 6 0 1.512243 12.064729 4.232928 12 6 0 -0.149027 10.399696 5.133798 13 6 0 -0.089738 9.166105 4.189698 14 6 0 -1.387744 8.311803 4.361173 15 6 0 -1.367158 7.088612 3.437480 16 6 0 -1.515321 7.866023 5.789412 17 6 0 -2.201023 7.294468 8.052827 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020138 4.760557 11.221760 20 6 0 0.115653 6.462883 8.663405 21 6 0 -0.086656 6.433756 10.050952 22 6 0 0.860684 5.874090 10.893467 23 6 0 2.039620 5.337503 10.355802 24 6 0 2.257467 5.370849 8.971703 25 6 0 1.301102 5.929657 8.137430 26 6 0 0.045824 9.650213 2.755026 27 6 0 1.187287 9.343375 2.014961 28 6 0 1.327448 9.829054 0.722529 29 6 0 0.361942 10.624954 0.121476 30 6 0 -0.782142 10.938183 0.849592 31 6 0 -0.919449 10.450144 2.139857 32 1 0 4.009162 11.663269 6.073727 33 1 0 0.888020 12.447570 3.438018 34 1 0 0.883792 7.976145 5.342361 35 1 0 -2.247602 8.940688 4.114306 36 1 0 -2.738618 7.099961 8.970158 37 1 0 -0.983359 6.870278 10.480063 38 1 0 0.701967 5.856556 11.966864 39 1 0 3.172418 4.956764 8.560387 40 1 0 1.461721 5.952137 7.064901 41 1 0 1.964084 8.734167 2.460248 42 1 0 0.507704 10.988522 -0.889981 43 1 0 -1.569447 11.556201 0.430757 44 1 0 -0.968705 11.062317 4.851989 45 1 0 -0.299198 10.072553 6.164127 46 1 0 -0.480909 6.483540 3.640646 47 1 0 -2.257153 6.472972 3.592357 48 1 0 -1.339879 7.401357 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876330 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240519 4.789890 0.000000 5 N 5.402645 3.892667 5.497201 2.810638 0.000000 6 N 5.873972 5.190205 6.102725 3.050001 1.348857 7 N 7.592665 5.337452 5.332950 4.367316 2.190175 8 N 2.554329 5.226896 7.409147 2.743291 4.323679 9 N 9.347557 12.624360 13.066370 8.946684 10.038192 10 C 7.160621 5.850446 5.962841 3.965365 2.078519 11 C 6.566332 4.031937 4.998052 3.704673 1.346617 12 C 4.052662 3.011245 5.787040 2.423315 1.439971 13 C 4.016572 2.880979 4.877990 1.402378 2.472749 14 C 2.852112 2.984954 5.901580 2.439509 3.829681 15 C 3.745288 3.807810 5.654882 2.936640 5.020582 16 C 1.737581 4.194413 7.176415 2.928044 4.234382 17 C 1.716066 6.288850 9.528506 4.955542 5.850751 18 C 2.542776 6.302973 8.769446 4.044554 5.262195 19 C 8.187575 11.508569 12.173114 7.912794 9.039690 20 C 3.981365 7.578754 9.445939 4.705142 5.949926 21 C 4.703010 8.659506 10.782491 6.017753 6.920554 22 C 6.077383 9.882377 11.564391 6.897503 7.821459 23 C 6.762400 10.152218 11.145247 6.701483 7.876066 24 C 6.290490 9.251948 9.856542 5.552310 7.035943 25 C 4.973135 7.936504 8.936835 4.422022 6.025501 26 C 5.250414 2.378008 3.626311 2.353174 2.973480 27 C 6.422951 3.628575 2.350430 2.641038 3.578217 28 C 7.600883 4.085240 1.343368 4.027727 4.584561 29 C 7.841018 3.621154 2.353497 4.939724 5.067484 30 C 6.915772 2.347666 3.612191 4.791645 4.657718 31 C 5.583110 1.357314 4.071554 3.680217 3.650596 32 H 7.942146 6.924690 6.600352 4.689055 3.120255 33 H 6.760066 3.424441 4.751306 4.184286 2.135287 34 H 4.108086 4.774545 5.743730 0.976449 3.174336 35 H 2.853263 2.260434 6.240759 3.359221 4.115759 36 H 2.453349 7.199927 10.607934 6.017339 6.769702 37 H 4.429220 8.663768 11.308063 6.518868 7.163506 38 H 6.780964 10.743017 12.603873 7.916834 8.661668 39 H 7.116277 9.699080 9.699557 5.747077 7.376913 40 H 4.908822 7.322818 7.945531 3.584574 5.551994 41 H 6.564431 4.515917 2.595127 2.240541 3.681889 42 H 8.880137 4.510113 2.595046 5.983952 6.030368 43 H 7.353763 2.558719 4.512692 5.761681 5.398409 44 H 4.128075 2.311034 6.100185 3.362675 2.074790 45 H 3.458547 3.834250 6.737500 2.732534 2.040991 46 H 4.225564 4.648898 5.545406 2.588088 5.124798 47 H 3.521807 4.385692 6.632685 3.925126 5.936079 48 H 4.644692 3.483509 4.930926 3.323393 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375351 6.341128 0.000000 9 N 9.019400 11.061504 7.619272 0.000000 10 C 1.321260 1.358072 5.647893 9.746138 0.000000 11 C 2.204717 1.319584 5.592603 11.178411 2.084132 12 C 2.423553 3.593246 3.340188 9.959914 3.460160 13 C 3.273618 4.331230 2.941161 9.944811 4.230187 14 C 4.587163 5.834326 2.469415 10.024801 5.678485 15 C 5.694831 6.820097 3.160437 10.332963 6.692416 16 C 4.670919 6.373357 1.303110 8.881513 5.928011 17 C 5.933961 7.965181 2.304645 7.761420 7.254163 18 C 5.140739 7.267118 1.375900 6.858050 6.437786 19 C 8.085510 10.192671 6.473620 1.162818 8.901566 20 C 5.499924 7.730925 2.454549 5.391183 6.706116 21 C 6.380864 8.643388 3.723888 4.831690 7.550379 22 C 7.094422 9.343228 4.867315 3.508665 8.145957 23 C 7.033786 9.216183 5.076317 2.592560 7.976312 24 C 6.240041 8.360812 4.238350 3.511626 7.175053 25 C 5.423015 7.578993 2.857529 4.834713 6.499618 26 C 3.993684 4.247015 4.401532 11.272718 4.574380 27 C 4.330998 4.251176 5.169160 11.432365 4.625702 28 C 5.405806 4.795037 6.524590 12.744355 5.455659 29 C 6.107719 5.300747 7.194158 13.836073 6.161883 30 C 5.873914 5.293135 6.667718 13.713272 6.122786 31 C 4.886869 4.789400 5.334116 12.496518 5.381603 32 H 2.099530 2.149402 6.262742 9.416387 1.081321 33 H 3.232165 2.148167 6.087727 12.132036 3.144527 34 H 3.170842 4.892407 1.907552 8.095981 4.262593 35 H 5.080704 6.104597 3.318464 10.928644 6.122774 36 H 6.794647 8.857556 3.347899 7.720115 8.104380 37 H 6.739608 8.973697 4.064446 5.637740 7.944499 38 H 7.913276 10.150562 5.828675 3.485938 8.936253 39 H 6.520230 8.504331 4.881305 3.491962 7.321202 40 H 5.048251 7.074775 2.508213 5.652096 6.090897 41 H 4.104033 4.282641 4.916493 10.620893 4.393508 42 H 7.047726 6.010614 8.270983 14.835597 6.974894 43 H 6.678209 5.999565 7.427548 14.627642 6.913165 44 H 3.256401 3.979089 4.063088 10.900267 4.124873 45 H 2.506530 4.195759 2.736954 9.142504 3.746151 46 H 5.570231 6.812837 2.964517 9.588520 6.541277 47 H 6.602704 7.828140 3.475386 10.541101 7.667523 48 H 6.034202 6.809736 4.161730 11.278817 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952303 2.506309 1.501619 2.481512 17 C 7.150900 4.730102 4.783755 3.914677 4.694585 18 C 6.590863 4.327565 4.230883 3.663404 4.349269 19 C 10.220981 8.882949 8.861720 8.894291 9.233809 20 C 7.277381 5.294023 5.231028 4.918120 5.468140 21 C 8.253105 6.317513 6.466841 6.131351 6.768052 22 C 9.116541 7.394215 7.528691 7.325894 7.875918 23 C 9.111712 7.595084 7.563941 7.518567 7.907951 24 C 8.235253 6.768311 6.540712 6.572196 6.834928 25 C 7.275221 5.577269 5.290900 5.211970 5.527415 26 C 3.188176 2.501649 1.520204 2.534989 3.004008 27 C 3.525726 3.553687 2.528181 3.633131 3.692250 28 C 4.165969 4.686673 3.803838 4.786863 4.705517 29 C 4.505572 5.043332 4.345421 5.136838 5.146978 30 C 4.240314 4.364083 3.843955 4.426717 4.675319 31 C 3.591790 3.091889 2.557152 3.118662 3.631001 32 H 3.127990 4.446416 5.156198 6.579648 7.535391 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282793 2.642690 1.921561 2.497052 3.079458 35 H 4.889799 2.751742 2.170915 1.093524 2.159505 36 H 8.072180 5.684355 5.842800 4.953398 5.700136 37 H 8.499238 6.460298 6.755596 6.299391 7.056412 38 H 9.950464 8.249552 8.489065 8.260851 8.862823 39 H 8.485650 7.238717 6.889350 7.048742 7.169149 40 H 6.736943 5.109251 4.582947 4.582315 4.738387 41 H 3.799894 3.793031 2.719513 3.876423 3.841876 42 H 5.330245 6.088014 5.429666 6.191298 6.119749 43 H 4.920561 5.047147 4.693798 5.099736 5.388939 44 H 2.746483 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745144 4.180795 46 H 5.955932 4.204275 2.765977 2.164267 1.092165 47 H 6.773952 4.715867 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219631 6.713635 27 C 4.871667 7.220422 6.527385 10.446373 7.324442 28 C 6.132547 8.521004 7.886758 11.780863 8.709597 29 C 6.577333 8.975926 8.529582 12.832516 9.505159 30 C 5.863236 8.196125 7.934671 12.657103 9.049310 31 C 4.511319 6.823777 6.573837 11.418087 7.715333 32 H 6.709682 7.846634 6.941168 8.667632 6.993559 33 H 5.682928 7.575824 7.146217 11.145525 7.982337 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893185 7.120238 6.251177 9.678271 6.859635 42 H 7.645712 10.047738 9.610020 13.848976 10.578388 43 H 6.506576 8.755410 8.635985 13.553259 9.826390 44 H 3.375477 5.095160 4.964201 9.808008 6.071039 45 H 2.547183 3.860295 3.476799 8.050772 4.410012 46 H 2.756530 4.804553 4.176142 8.526388 5.058105 47 H 2.705172 4.535834 4.423702 9.433449 5.598736 48 H 3.435112 5.728534 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008736 8.963620 7.864566 6.662472 27 C 8.640947 9.537845 9.292100 8.082235 7.010782 28 C 10.027323 10.922802 10.652754 9.422813 8.377754 29 C 10.787115 11.783685 11.641012 10.465427 9.337203 30 C 10.268329 11.367644 11.388502 10.305489 9.085033 31 C 8.911248 10.036674 10.119137 9.086592 7.831765 32 H 7.742212 8.164399 7.888636 7.145716 6.668341 33 H 8.991487 9.939572 9.986740 9.087191 8.046012 34 H 5.048917 5.935819 5.782125 4.674043 3.489223 35 H 6.796922 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973110 8.595511 7.334646 6.366728 42 H 11.866050 12.850356 12.678660 11.483585 10.378620 43 H 10.999376 12.151552 12.255778 11.218361 9.964480 44 H 7.016466 8.170913 8.492083 7.731302 6.503103 45 H 5.328547 6.429546 6.742470 6.043595 4.859884 46 H 6.422611 7.400994 7.263593 6.095650 4.868616 47 H 6.813666 7.961518 8.092943 7.108715 5.797763 48 H 7.822462 8.914999 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547451 5.460629 6.260292 7.057592 7.125582 33 H 3.000163 3.427927 3.797843 3.820751 3.430399 34 H 3.193586 3.610127 4.997294 5.877597 5.633291 35 H 2.758781 4.045722 5.007428 5.058573 4.098282 36 H 7.272191 8.295806 9.591883 10.016896 9.192569 37 H 8.274265 9.082173 10.454839 11.099898 10.456304 38 H 9.984003 10.556222 11.941819 12.773662 12.313376 39 H 8.093594 8.125620 9.411437 10.547150 10.529590 40 H 5.852824 6.089146 7.434662 8.441319 8.278021 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933524 4.008665 45 H 3.452446 4.467317 5.684740 6.103760 5.406184 46 H 3.330103 3.688412 4.793540 5.499660 5.265412 47 H 4.012442 4.753058 5.687580 6.012123 5.443944 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421699 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888530 4.860060 0.000000 35 H 2.817960 7.099216 4.752653 3.499155 0.000000 36 H 7.822155 8.645555 8.506115 5.201006 5.216192 37 H 9.076264 8.204500 9.175982 5.577202 6.812325 38 H 10.968141 8.909799 10.780412 6.957712 8.937253 39 H 9.388494 7.201446 9.357848 4.970932 8.063244 40 H 7.082238 6.331580 7.461505 2.719881 5.603260 41 H 3.370755 5.081261 3.987895 3.169890 4.529553 42 H 3.392128 7.823600 4.583125 6.932383 6.068626 43 H 2.137027 7.935708 3.984634 6.554314 4.568297 44 H 2.780798 5.160712 2.713976 3.632721 2.584775 45 H 4.089259 4.593530 3.805505 2.543558 3.046172 46 H 4.263641 7.273941 6.122473 2.643125 3.063190 47 H 4.440395 8.506650 6.753648 3.897124 2.522329 48 H 3.087821 7.768079 5.614741 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012458 7.276025 5.403229 42 H 11.085208 12.184461 13.844611 11.523552 9.463375 43 H 9.702907 11.103600 13.066256 11.494727 9.198118 44 H 5.982656 7.017736 8.972878 8.257051 6.076009 45 H 4.760344 5.417558 7.242148 6.630647 4.570563 46 H 5.820732 6.868744 8.433161 6.315196 3.972622 47 H 5.435592 7.015761 8.903299 7.514017 5.114671 48 H 6.733540 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929202 4.489110 0.000000 45 H 4.542294 7.158947 6.056920 1.774706 0.000000 46 H 3.526563 6.465199 6.100835 4.761354 4.391126 47 H 4.920723 6.937289 6.025601 4.930401 4.837827 48 H 3.563346 5.200211 4.599524 4.427170 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335673 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923233452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379493704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000038 -0.000016 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2560 2527. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000251 -0.000002939 -0.000002104 2 9 -0.000000131 -0.000001595 -0.000000833 3 9 0.000002447 0.000002886 0.000001444 4 8 0.000000709 0.000000616 0.000000683 5 7 -0.000001784 0.000000675 0.000000790 6 7 -0.000002211 0.000001292 0.000001675 7 7 -0.000002776 0.000002092 0.000001922 8 7 0.000000366 -0.000000931 -0.000000668 9 7 -0.000000324 0.000001544 0.000001227 10 6 -0.000002868 0.000002246 0.000002456 11 6 -0.000002251 0.000001550 0.000001557 12 6 -0.000001472 -0.000000465 0.000000080 13 6 0.000000433 -0.000000057 -0.000000162 14 6 0.000000800 -0.000001259 -0.000001083 15 6 0.000002443 -0.000001017 -0.000001374 16 6 0.000000262 -0.000001602 -0.000001246 17 6 -0.000000496 -0.000002656 -0.000001788 18 6 -0.000000101 -0.000001558 -0.000001061 19 6 -0.000000348 0.000001113 0.000000774 20 6 -0.000000178 -0.000000833 -0.000000586 21 6 -0.000000998 -0.000001314 -0.000000700 22 6 -0.000001006 -0.000000679 -0.000000237 23 6 -0.000000269 0.000000404 0.000000353 24 6 0.000000505 0.000000878 0.000000504 25 6 0.000000593 0.000000267 0.000000088 26 6 0.000000486 0.000000480 -0.000000081 27 6 0.000001455 0.000001464 0.000000571 28 6 0.000001772 0.000001778 0.000000924 29 6 0.000001398 0.000001151 0.000000416 30 6 0.000000753 0.000000010 -0.000000173 31 6 0.000000287 -0.000000354 -0.000000218 32 1 -0.000002991 0.000002954 0.000002852 33 1 -0.000002036 0.000000848 0.000001199 34 1 0.000000557 0.000000517 0.000000271 35 1 0.000000442 -0.000001801 -0.000001506 36 1 -0.000000921 -0.000003308 -0.000002146 37 1 -0.000001617 -0.000002147 -0.000001120 38 1 -0.000001670 -0.000001037 -0.000000338 39 1 0.000001117 0.000001727 0.000000965 40 1 0.000001193 0.000000586 0.000000164 41 1 0.000001579 0.000002038 0.000000976 42 1 0.000001749 0.000001471 0.000000590 43 1 0.000000475 -0.000000555 -0.000000518 44 1 -0.000001770 -0.000000953 -0.000000333 45 1 -0.000001744 -0.000000669 -0.000000071 46 1 0.000002784 -0.000000305 -0.000000924 47 1 0.000002825 -0.000001783 -0.000001979 48 1 0.000002782 -0.000000773 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000697 RMS 0.000000092 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 52 DE= -1.50D-11 DEPred=-2.42D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00265 0.00320 0.00448 0.00851 Eigenvalues --- 0.01005 0.01147 0.01351 0.01505 0.01629 Eigenvalues --- 0.01824 0.01909 0.02056 0.02068 0.02094 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02262 0.02435 Eigenvalues --- 0.02486 0.02499 0.03185 0.03321 0.04273 Eigenvalues --- 0.04506 0.04776 0.05240 0.05496 0.05534 Eigenvalues --- 0.05661 0.05970 0.06380 0.06593 0.07149 Eigenvalues --- 0.07316 0.08236 0.09056 0.09359 0.12647 Eigenvalues --- 0.14655 0.15479 0.15826 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16011 0.16040 0.16115 0.16733 0.18264 Eigenvalues --- 0.19337 0.20991 0.21100 0.22026 0.22170 Eigenvalues --- 0.22828 0.22940 0.23283 0.23506 0.23805 Eigenvalues --- 0.24099 0.24301 0.24730 0.24925 0.24969 Eigenvalues --- 0.25013 0.25116 0.25277 0.25882 0.26852 Eigenvalues --- 0.28456 0.28912 0.29247 0.30364 0.31436 Eigenvalues --- 0.32409 0.32820 0.33475 0.34425 0.34492 Eigenvalues --- 0.34605 0.34720 0.34894 0.35255 0.35310 Eigenvalues --- 0.35360 0.35385 0.35399 0.35438 0.35442 Eigenvalues --- 0.35667 0.35901 0.35976 0.36057 0.36433 Eigenvalues --- 0.39330 0.41098 0.41338 0.41746 0.42318 Eigenvalues --- 0.42941 0.44112 0.45379 0.46187 0.46525 Eigenvalues --- 0.46649 0.46863 0.46936 0.47238 0.47705 Eigenvalues --- 0.47832 0.47970 0.48717 0.51071 0.51606 Eigenvalues --- 0.52597 0.53138 0.54293 0.55538 0.58971 Eigenvalues --- 0.63881 0.65217 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.02818113D-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= 2.25887856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.371407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996287 7.972922 6.691895 2 9 0 -2.042502 10.785541 2.824367 3 9 0 2.437562 9.519142 0.032420 4 8 0 1.047530 8.397430 4.476823 5 7 0 1.088603 11.135390 5.110538 6 7 0 2.078629 10.843475 5.978899 7 7 0 2.756041 12.416637 4.498228 8 7 0 -0.525808 7.362370 6.471547 9 7 0 3.815690 4.289723 11.927145 10 6 0 3.051709 11.639126 5.571735 11 6 0 1.512222 12.064748 4.232917 12 6 0 -0.149031 10.399701 5.133792 13 6 0 -0.089730 9.166107 4.189699 14 6 0 -1.387732 8.311798 4.361174 15 6 0 -1.367136 7.088601 3.437489 16 6 0 -1.515312 7.866029 5.789415 17 6 0 -2.201009 7.294507 8.052839 18 6 0 -0.885711 7.039721 7.759750 19 6 0 3.020122 4.760512 11.221755 20 6 0 0.115654 6.462881 8.663409 21 6 0 -0.086646 6.433765 10.050957 22 6 0 0.860687 5.874086 10.893469 23 6 0 2.039610 5.337473 10.355800 24 6 0 2.257449 5.370807 8.971700 25 6 0 1.301090 5.929629 8.137430 26 6 0 0.045831 9.650211 2.755025 27 6 0 1.187296 9.343381 2.014960 28 6 0 1.327452 9.829058 0.722527 29 6 0 0.361939 10.624948 0.121473 30 6 0 -0.782147 10.938169 0.849589 31 6 0 -0.919449 10.450133 2.139855 32 1 0 4.009143 11.663321 6.073721 33 1 0 0.887996 12.447578 3.438005 34 1 0 0.883800 7.976153 5.342369 35 1 0 -2.247592 8.940677 4.114299 36 1 0 -2.738602 7.100017 8.970175 37 1 0 -0.983339 6.870307 10.480071 38 1 0 0.701977 5.856560 11.966867 39 1 0 3.172390 4.956701 8.560380 40 1 0 1.461703 5.952101 7.064899 41 1 0 1.964098 8.734181 2.460249 42 1 0 0.507697 10.988515 -0.889985 43 1 0 -1.569458 11.556180 0.430753 44 1 0 -0.968715 11.062313 4.851978 45 1 0 -0.299202 10.072562 6.164123 46 1 0 -0.480886 6.483534 3.640664 47 1 0 -2.257129 6.472959 3.592364 48 1 0 -1.339851 7.401339 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876300 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240516 4.789900 0.000000 5 N 5.402612 3.892658 5.497202 2.810642 0.000000 6 N 5.873943 5.190197 6.102729 3.050005 1.348857 7 N 7.592632 5.337443 5.332949 4.367321 2.190175 8 N 2.554329 5.226890 7.409155 2.743295 4.323696 9 N 9.347557 12.624366 13.066390 8.946691 10.038241 10 C 7.160591 5.850437 5.962844 3.965370 2.078518 11 C 6.566298 4.031928 4.998053 3.704679 1.346617 12 C 4.052630 3.011236 5.787041 2.423316 1.439971 13 C 4.016560 2.880975 4.877992 1.402378 2.472749 14 C 2.852113 2.984946 5.901582 2.439510 3.829681 15 C 3.745306 3.807808 5.654887 2.936641 5.020582 16 C 1.737580 4.194400 7.176418 2.928044 4.234379 17 C 1.716066 6.288829 9.528508 4.955537 5.850732 18 C 2.542776 6.302962 8.769453 4.044553 5.262199 19 C 8.187575 11.508573 12.173133 7.912800 9.039735 20 C 3.981365 7.578749 9.445949 4.705144 5.949946 21 C 4.703010 8.659499 10.782497 6.017749 6.920565 22 C 6.077384 9.882373 11.564400 6.897502 7.821480 23 C 6.762400 10.152220 11.145264 6.701488 7.876105 24 C 6.290489 9.251952 9.856564 5.552322 7.035993 25 C 4.973135 7.936505 8.936854 4.422034 6.025543 26 C 5.250402 2.378007 3.626311 2.353178 2.973478 27 C 6.422947 3.628575 2.350430 2.641046 3.578217 28 C 7.600876 4.085239 1.343368 4.027735 4.584561 29 C 7.841006 3.621155 2.353497 4.939731 5.067481 30 C 6.915754 2.347666 3.612191 4.791648 4.657713 31 C 5.583090 1.357314 4.071554 3.680219 3.650590 32 H 7.942118 6.924681 6.600355 4.689060 3.120255 33 H 6.760030 3.424433 4.751305 4.184291 2.135287 34 H 4.108079 4.774540 5.743740 0.976449 3.174345 35 H 2.853261 2.260422 6.240754 3.359221 4.115756 36 H 2.453349 7.199902 10.607936 6.017333 6.769677 37 H 4.429221 8.663757 11.308064 6.518859 7.163502 38 H 6.780964 10.743012 12.603880 7.916830 8.661684 39 H 7.116277 9.699088 9.699585 5.747094 7.376976 40 H 4.908821 7.322821 7.945556 3.584594 5.552046 41 H 6.564432 4.515916 2.595127 2.240551 3.681893 42 H 8.880125 4.510113 2.595046 5.983959 6.030365 43 H 7.353740 2.558720 4.512693 5.761684 5.398402 44 H 4.128036 2.311022 6.100183 3.362675 2.074789 45 H 3.458511 3.834241 6.737502 2.732533 2.040991 46 H 4.225581 4.648897 5.545419 2.588091 5.124801 47 H 3.521837 4.385687 6.632689 3.925128 5.936079 48 H 4.644708 3.483513 4.930926 3.323391 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375372 6.341146 0.000000 9 N 9.019461 11.061572 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746211 0.000000 11 C 2.204717 1.319584 5.592619 11.178467 2.084132 12 C 2.423553 3.593246 3.340200 9.959945 3.460160 13 C 3.273619 4.331229 2.941167 9.944823 4.230187 14 C 4.587165 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332941 6.692419 16 C 4.670920 6.373354 1.303110 8.881513 5.928011 17 C 5.933945 7.965163 2.304645 7.761420 7.254146 18 C 5.140747 7.267125 1.375899 6.858049 6.437795 19 C 8.085567 10.192733 6.473620 1.162818 8.901632 20 C 5.499951 7.730949 2.454549 5.391183 6.706144 21 C 6.380878 8.643403 3.723888 4.831690 7.550396 22 C 7.094449 9.343257 4.867315 3.508665 8.145988 23 C 7.033836 9.216235 5.076317 2.592560 7.976369 24 C 6.240107 8.360877 4.238349 3.511625 7.175126 25 C 5.423071 7.579046 2.857528 4.834713 6.499678 26 C 3.993683 4.247012 4.401536 11.272730 4.574379 27 C 4.331000 4.251174 5.169168 11.432380 4.625703 28 C 5.405807 4.795034 6.524596 12.744372 5.455660 29 C 6.107718 5.300741 7.194161 13.836089 6.161880 30 C 5.873910 5.293128 6.667718 13.713285 6.122781 31 C 4.886864 4.789393 5.334116 12.496529 5.381598 32 H 2.099530 2.149402 6.262765 9.416472 1.081321 33 H 3.232166 2.148167 6.087739 12.132085 3.144527 34 H 3.170855 4.892418 1.907556 8.095988 4.262606 35 H 5.080704 6.104591 3.318466 10.928647 6.122771 36 H 6.794624 8.857531 3.347899 7.720115 8.104357 37 H 6.739604 8.973694 4.064447 5.637740 7.944496 38 H 7.913296 10.150584 5.828675 3.485938 8.936276 39 H 6.520311 8.504414 4.881304 3.491962 7.321295 40 H 5.048320 7.074838 2.508211 5.652096 6.090970 41 H 4.104039 4.282641 4.916504 10.620910 4.393512 42 H 7.047725 6.010609 8.270986 14.835614 6.974891 43 H 6.678204 5.999557 7.427547 14.627654 6.913158 44 H 3.256401 3.979088 4.063096 10.900298 4.124873 45 H 2.506530 4.195760 2.736969 9.142537 3.746151 46 H 5.570237 6.812842 2.964502 9.588490 6.541283 47 H 6.602708 7.828140 3.475373 10.541073 7.667526 48 H 6.034202 6.809733 4.161720 11.278794 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547677 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952297 2.506307 1.501619 2.481513 17 C 7.150880 4.730083 4.783748 3.914677 4.694593 18 C 6.590867 4.327565 4.230883 3.663403 4.349265 19 C 10.221031 8.882977 8.861730 8.894289 9.233788 20 C 7.277401 5.294035 5.231032 4.918118 5.468129 21 C 8.253116 6.317519 6.466842 6.131350 6.768044 22 C 9.116564 7.394228 7.528694 7.325893 7.875906 23 C 9.111754 7.595109 7.563949 7.518565 7.907932 24 C 8.235306 6.768343 6.540725 6.572193 6.834905 25 C 7.275265 5.577297 5.290912 5.211967 5.527395 26 C 3.188174 2.501647 1.520205 2.534988 3.004010 27 C 3.525726 3.553687 2.528183 3.633132 3.692254 28 C 4.165968 4.686673 3.803839 4.786863 4.705521 29 C 4.505568 5.043329 4.345421 5.136835 5.146981 30 C 4.240308 4.364078 3.843954 4.426713 4.675320 31 C 3.591784 3.091884 2.557150 3.118657 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535394 33 H 1.080788 2.853931 3.505574 4.809975 5.814143 34 H 4.282803 2.642694 1.921562 2.497050 3.079453 35 H 4.889794 2.751740 2.170915 1.093524 2.159505 36 H 8.072154 5.684332 5.842791 4.953398 5.700146 37 H 8.499234 6.460294 6.755592 6.299392 7.056410 38 H 9.950481 8.249561 8.489066 8.260850 8.862813 39 H 8.485718 7.238756 6.889367 7.048739 7.169122 40 H 6.736997 5.109285 4.582964 4.582312 4.738361 41 H 3.799897 3.793034 2.719516 3.876427 3.841881 42 H 5.330241 6.088011 5.429666 6.191295 6.119751 43 H 4.920553 5.047141 4.693796 5.099731 5.388939 44 H 2.746482 1.091034 2.192447 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745144 4.180794 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715865 3.508201 2.174453 1.093202 48 H 5.768583 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720987 10.219642 6.713639 27 C 4.871669 7.220421 6.527390 10.446388 7.324450 28 C 6.132548 8.521002 7.886761 11.780878 8.709604 29 C 6.577330 8.975919 8.529581 12.832530 9.505163 30 C 5.863229 8.196112 7.934667 12.657114 9.049311 31 C 4.511312 6.823764 6.573832 11.418096 7.715333 32 H 6.709684 7.846620 6.941179 8.667710 6.993591 33 H 5.682923 7.575803 7.146218 11.145569 7.982353 34 H 2.442891 4.162612 3.138759 7.033591 3.729524 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893192 7.120242 6.251186 9.678287 6.859646 42 H 7.645709 10.047731 9.610019 13.848991 10.578393 43 H 6.506567 8.755394 8.635978 13.553268 9.826389 44 H 3.375468 5.095137 4.964199 9.808037 6.071049 45 H 2.547178 3.860273 3.476801 8.050803 4.410026 46 H 2.756531 4.804560 4.176134 8.526359 5.058088 47 H 2.705175 4.535849 4.423699 9.433422 5.598723 48 H 3.435113 5.728541 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963629 7.864579 6.662483 27 C 8.640951 9.537851 9.292112 8.082252 7.010798 28 C 10.027327 10.922808 10.652768 9.422832 8.377770 29 C 10.787117 11.783690 11.641023 10.465442 9.337215 30 C 10.268327 11.367646 11.388510 10.305501 9.085041 31 C 8.911245 10.036675 10.119144 9.086602 7.831772 32 H 7.742231 8.164434 7.888702 7.145800 6.668408 33 H 8.991496 9.939592 9.986776 9.087237 8.046049 34 H 5.048913 5.935818 5.782130 4.674054 3.489234 35 H 6.796926 8.063655 8.385674 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595526 7.334667 6.366748 42 H 11.866052 12.850361 12.678672 11.483602 10.378633 43 H 10.999372 12.151553 12.255785 11.218371 9.964487 44 H 7.016472 8.170926 8.492107 7.731331 6.503126 45 H 5.328555 6.429561 6.742497 6.043629 4.859914 46 H 6.422597 7.400975 7.263567 6.095620 4.868588 47 H 6.813659 7.961505 8.092920 7.108685 5.797737 48 H 7.822454 8.914987 8.895383 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547450 5.460630 6.260293 7.057590 7.125578 33 H 3.000162 3.427926 3.797841 3.820746 3.430392 34 H 3.193589 3.610134 4.997302 5.877602 5.633293 35 H 2.758777 4.045719 5.007422 5.058564 4.098272 36 H 7.272183 8.295804 9.591880 10.016887 9.192554 37 H 8.274261 9.082172 10.454838 11.099895 10.456298 38 H 9.984004 10.556226 11.941823 12.773665 12.313376 39 H 8.093612 8.125643 9.411461 10.547171 10.529607 40 H 5.852839 6.089168 7.434683 8.441336 8.278033 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956233 4.883203 4.933518 4.008657 45 H 3.452445 4.467318 5.684740 6.103758 5.406180 46 H 3.330109 3.688423 4.793552 5.499670 5.265419 47 H 4.012442 4.753061 5.687582 6.012123 5.443941 48 H 2.666550 3.209199 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421694 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888543 4.860068 0.000000 35 H 2.817951 7.099215 4.752646 3.499154 0.000000 36 H 7.822139 8.645534 8.506088 5.200999 5.216192 37 H 9.076257 8.204498 9.175977 5.577194 6.812330 38 H 10.968140 8.909825 10.780427 6.957709 8.937257 39 H 9.388508 7.201554 9.357907 4.970948 8.063244 40 H 7.082248 6.331660 7.461550 2.719903 5.603258 41 H 3.370755 5.081265 3.987897 3.169900 4.529553 42 H 3.392128 7.823598 4.583120 6.932389 6.068617 43 H 2.137027 7.935702 3.984625 6.554315 4.568285 44 H 2.780791 5.160711 2.713975 3.632724 2.584769 45 H 4.089254 4.593531 3.805504 2.543562 3.046172 46 H 4.263645 7.273948 6.122478 2.643119 3.063190 47 H 4.440392 8.506654 6.753645 3.897120 2.522328 48 H 3.087824 7.768079 5.614740 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745225 10.012464 7.276052 5.403256 42 H 11.085198 12.184458 13.844614 11.523574 9.463392 43 H 9.702887 11.103592 13.066255 11.494741 9.198127 44 H 5.982628 7.017732 8.972888 8.257087 6.076037 45 H 4.760317 5.417554 7.242159 6.630688 4.570600 46 H 5.820741 6.868737 8.433144 6.315160 3.972589 47 H 5.435611 7.015763 8.903289 7.513980 5.114637 48 H 6.733549 8.114913 9.912822 8.025284 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929196 4.489101 0.000000 45 H 4.542299 7.158945 6.056914 1.774706 0.000000 46 H 3.526576 6.465209 6.100841 4.761352 4.391125 47 H 4.920728 6.937288 6.025597 4.930396 4.837826 48 H 3.563345 5.200213 4.599528 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920940029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377200098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000029 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1355 727. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000281 -0.000003193 -0.000002136 2 9 -0.000000525 -0.000001289 -0.000001074 3 9 0.000002347 0.000002901 0.000001522 4 8 0.000000699 0.000001017 0.000000002 5 7 -0.000002104 0.000000658 0.000001249 6 7 -0.000002329 0.000001310 0.000001334 7 7 -0.000002667 0.000002400 0.000002563 8 7 0.000000429 -0.000000939 -0.000000836 9 7 -0.000000308 0.000001576 0.000001229 10 6 -0.000002553 0.000002309 0.000002091 11 6 -0.000002044 0.000001029 0.000001279 12 6 -0.000001303 -0.000000116 0.000000179 13 6 0.000000100 -0.000000144 -0.000000062 14 6 0.000000758 -0.000001188 -0.000001126 15 6 0.000002403 -0.000001045 -0.000001281 16 6 0.000000380 -0.000001563 -0.000001262 17 6 -0.000000556 -0.000002646 -0.000001733 18 6 -0.000000204 -0.000001464 -0.000001009 19 6 -0.000000333 0.000001067 0.000000806 20 6 -0.000000224 -0.000000858 -0.000000542 21 6 -0.000001013 -0.000001290 -0.000000622 22 6 -0.000001076 -0.000000693 -0.000000195 23 6 -0.000000228 0.000000397 0.000000386 24 6 0.000000606 0.000000861 0.000000510 25 6 0.000000562 0.000000242 -0.000000004 26 6 0.000000861 0.000000191 0.000000218 27 6 0.000001260 0.000001416 0.000000804 28 6 0.000001835 0.000001819 0.000000741 29 6 0.000001421 0.000001109 0.000000543 30 6 0.000000716 0.000000046 -0.000000194 31 6 0.000000522 -0.000000403 -0.000000497 32 1 -0.000003036 0.000002939 0.000002847 33 1 -0.000002121 0.000000879 0.000001104 34 1 0.000000488 0.000000434 0.000000264 35 1 0.000000484 -0.000001994 -0.000001392 36 1 -0.000000909 -0.000003288 -0.000002143 37 1 -0.000001625 -0.000002147 -0.000001148 38 1 -0.000001669 -0.000001042 -0.000000339 39 1 0.000001136 0.000001750 0.000000955 40 1 0.000001199 0.000000628 0.000000112 41 1 0.000001678 0.000001920 0.000001074 42 1 0.000001746 0.000001452 0.000000630 43 1 0.000000488 -0.000000551 -0.000000510 44 1 -0.000001727 -0.000001001 -0.000000172 45 1 -0.000001718 -0.000000685 -0.000000051 46 1 0.000002813 -0.000000308 -0.000000904 47 1 0.000002852 -0.000001766 -0.000001980 48 1 0.000002772 -0.000000737 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000096 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 DE= -1.73D-11 DEPred=-1.37D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00274 0.00323 0.00419 0.00850 Eigenvalues --- 0.01004 0.01156 0.01348 0.01490 0.01628 Eigenvalues --- 0.01824 0.01909 0.02055 0.02068 0.02088 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02206 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02432 Eigenvalues --- 0.02487 0.02507 0.03200 0.03327 0.04483 Eigenvalues --- 0.04506 0.04780 0.05237 0.05492 0.05527 Eigenvalues --- 0.05661 0.05978 0.06239 0.06559 0.07214 Eigenvalues --- 0.07274 0.08234 0.09053 0.09349 0.12638 Eigenvalues --- 0.14670 0.15474 0.15822 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16010 0.16040 0.16113 0.16744 0.18280 Eigenvalues --- 0.19300 0.20977 0.21107 0.22026 0.22167 Eigenvalues --- 0.22866 0.22932 0.23263 0.23515 0.23804 Eigenvalues --- 0.24112 0.24303 0.24734 0.24930 0.24975 Eigenvalues --- 0.25013 0.25116 0.25284 0.25882 0.26788 Eigenvalues --- 0.28459 0.28913 0.29360 0.30357 0.31362 Eigenvalues --- 0.32440 0.32736 0.33460 0.34426 0.34491 Eigenvalues --- 0.34631 0.34728 0.34896 0.35261 0.35322 Eigenvalues --- 0.35360 0.35388 0.35401 0.35435 0.35441 Eigenvalues --- 0.35671 0.35901 0.35975 0.36035 0.36426 Eigenvalues --- 0.39313 0.41077 0.41373 0.41770 0.42316 Eigenvalues --- 0.42930 0.44059 0.45380 0.46246 0.46483 Eigenvalues --- 0.46659 0.46879 0.46939 0.47224 0.47714 Eigenvalues --- 0.47831 0.47967 0.48711 0.51044 0.51650 Eigenvalues --- 0.52609 0.53148 0.54284 0.55532 0.58959 Eigenvalues --- 0.63865 0.64966 1.26057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.14709849D-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= 2.44017198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23318 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.478694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972880 6.691883 2 9 0 -2.042500 10.785559 2.824368 3 9 0 2.437556 9.519131 0.032422 4 8 0 1.047519 8.397420 4.476813 5 7 0 1.088614 11.135374 5.110544 6 7 0 2.078641 10.843444 5.978900 7 7 0 2.756062 12.416611 4.498238 8 7 0 -0.525812 7.362375 6.471546 9 7 0 3.815710 4.289777 11.927152 10 6 0 3.051727 11.639090 5.571738 11 6 0 1.512240 12.064731 4.232926 12 6 0 -0.149026 10.399696 5.133798 13 6 0 -0.089737 9.166105 4.189698 14 6 0 -1.387743 8.311803 4.361174 15 6 0 -1.367157 7.088611 3.437481 16 6 0 -1.515321 7.866023 5.789412 17 6 0 -2.201023 7.294469 8.052827 18 6 0 -0.885718 7.039710 7.759745 19 6 0 3.020137 4.760554 11.221760 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086656 6.433756 10.050952 22 6 0 0.860683 5.874089 10.893467 23 6 0 2.039619 5.337501 10.355802 24 6 0 2.257466 5.370846 8.971704 25 6 0 1.301101 5.929655 8.137431 26 6 0 0.045825 9.650213 2.755026 27 6 0 1.187287 9.343375 2.014961 28 6 0 1.327449 9.829054 0.722529 29 6 0 0.361942 10.624954 0.121477 30 6 0 -0.782141 10.938182 0.849593 31 6 0 -0.919449 10.450144 2.139857 32 1 0 4.009162 11.663274 6.073722 33 1 0 0.888016 12.447571 3.438017 34 1 0 0.883792 7.976145 5.342361 35 1 0 -2.247601 8.940688 4.114306 36 1 0 -2.738618 7.099963 8.970158 37 1 0 -0.983358 6.870279 10.480064 38 1 0 0.701967 5.856555 11.966864 39 1 0 3.172417 4.956761 8.560387 40 1 0 1.461720 5.952136 7.064901 41 1 0 1.964085 8.734168 2.460249 42 1 0 0.507704 10.988522 -0.889980 43 1 0 -1.569447 11.556200 0.430757 44 1 0 -0.968705 11.062316 4.851990 45 1 0 -0.299196 10.072553 6.164128 46 1 0 -0.480908 6.483540 3.640647 47 1 0 -2.257152 6.472972 3.592358 48 1 0 -1.339878 7.401356 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240519 4.789891 0.000000 5 N 5.402644 3.892666 5.497200 2.810639 0.000000 6 N 5.873973 5.190204 6.102722 3.050001 1.348857 7 N 7.592664 5.337449 5.332948 4.367318 2.190175 8 N 2.554329 5.226896 7.409147 2.743292 4.323681 9 N 9.347557 12.624361 13.066371 8.946684 10.038196 10 C 7.160622 5.850444 5.962839 3.965366 2.078518 11 C 6.566331 4.031934 4.998051 3.704675 1.346617 12 C 4.052661 3.011245 5.787040 2.423315 1.439971 13 C 4.016572 2.880979 4.877990 1.402378 2.472749 14 C 2.852112 2.984954 5.901580 2.439509 3.829681 15 C 3.745289 3.807810 5.654882 2.936640 5.020582 16 C 1.737581 4.194412 7.176415 2.928045 4.234382 17 C 1.716066 6.288850 9.528506 4.955542 5.850752 18 C 2.542776 6.302973 8.769446 4.044554 5.262197 19 C 8.187575 11.508569 12.173116 7.912795 9.039694 20 C 3.981365 7.578754 9.445939 4.705143 5.949929 21 C 4.703010 8.659506 10.782492 6.017753 6.920557 22 C 6.077383 9.882377 11.564392 6.897504 7.821462 23 C 6.762400 10.152218 11.145248 6.701483 7.876070 24 C 6.290490 9.251949 9.856544 5.552311 7.035946 25 C 4.973135 7.936505 8.936836 4.422023 6.025504 26 C 5.250413 2.378008 3.626311 2.353175 2.973479 27 C 6.422951 3.628575 2.350430 2.641038 3.578216 28 C 7.600883 4.085240 1.343368 4.027727 4.584560 29 C 7.841018 3.621154 2.353497 4.939725 5.067482 30 C 6.915772 2.347666 3.612191 4.791645 4.657716 31 C 5.583109 1.357314 4.071554 3.680217 3.650594 32 H 7.942147 6.924687 6.600348 4.689056 3.120255 33 H 6.760063 3.424437 4.751307 4.184287 2.135287 34 H 4.108086 4.774545 5.743731 0.976449 3.174337 35 H 2.853263 2.260433 6.240759 3.359221 4.115759 36 H 2.453349 7.199926 10.607935 6.017340 6.769702 37 H 4.429221 8.663768 11.308063 6.518868 7.163508 38 H 6.780964 10.743017 12.603874 7.916834 8.661671 39 H 7.116278 9.699080 9.699558 5.747078 7.376917 40 H 4.908822 7.322818 7.945532 3.584575 5.551997 41 H 6.564431 4.515917 2.595127 2.240541 3.681889 42 H 8.880137 4.510113 2.595046 5.983952 6.030366 43 H 7.353762 2.558719 4.512692 5.761682 5.398407 44 H 4.128073 2.311034 6.100186 3.362675 2.074790 45 H 3.458547 3.834251 6.737499 2.732533 2.040991 46 H 4.225565 4.648898 5.545406 2.588088 5.124798 47 H 3.521808 4.385692 6.632685 3.925126 5.936079 48 H 4.644692 3.483510 4.930926 3.323393 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375354 6.341131 0.000000 9 N 9.019405 11.061512 7.619272 0.000000 10 C 1.321260 1.358072 5.647896 9.746146 0.000000 11 C 2.204717 1.319584 5.592605 11.178417 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273618 4.331230 2.941162 9.944812 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820097 3.160437 10.332962 6.692417 16 C 4.670921 6.373358 1.303110 8.881513 5.928013 17 C 5.933964 7.965183 2.304646 7.761420 7.254165 18 C 5.140742 7.267121 1.375900 6.858050 6.437790 19 C 8.085515 10.192678 6.473620 1.162818 8.901573 20 C 5.499929 7.730929 2.454549 5.391183 6.706121 21 C 6.380868 8.643393 3.723888 4.831690 7.550385 22 C 7.094427 9.343234 4.867315 3.508665 8.145963 23 C 7.033791 9.216190 5.076317 2.592560 7.976319 24 C 6.240047 8.360819 4.238350 3.511625 7.175061 25 C 5.423020 7.578999 2.857529 4.834713 6.499624 26 C 3.993682 4.247014 4.401533 11.272719 4.574379 27 C 4.330996 4.251175 5.169161 11.432366 4.625700 28 C 5.405803 4.795035 6.524591 12.744356 5.455657 29 C 6.107716 5.300743 7.194158 13.836074 6.161879 30 C 5.873912 5.293132 6.667718 13.713273 6.122783 31 C 4.886867 4.789397 5.334116 12.496519 5.381601 32 H 2.099530 2.149401 6.262746 9.416397 1.081321 33 H 3.232165 2.148167 6.087728 12.132041 3.144527 34 H 3.170843 4.892409 1.907553 8.095982 4.262595 35 H 5.080705 6.104596 3.318464 10.928645 6.122773 36 H 6.794650 8.857557 3.347899 7.720115 8.104383 37 H 6.739612 8.973701 4.064446 5.637740 7.944504 38 H 7.913281 10.150568 5.828675 3.485938 8.936259 39 H 6.520235 8.504338 4.881305 3.491962 7.321210 40 H 5.048256 7.074780 2.508213 5.652096 6.090903 41 H 4.104032 4.282641 4.916494 10.620894 4.393507 42 H 7.047723 6.010611 8.270984 14.835598 6.974890 43 H 6.678207 5.999561 7.427548 14.627642 6.913161 44 H 3.256401 3.979088 4.063087 10.900268 4.124873 45 H 2.506530 4.195760 2.736955 9.142505 3.746151 46 H 5.570232 6.812838 2.964517 9.588519 6.541278 47 H 6.602705 7.828140 3.475386 10.541100 7.667524 48 H 6.034201 6.809735 4.161730 11.278816 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481512 17 C 7.150900 4.730102 4.783755 3.914677 4.694586 18 C 6.590864 4.327565 4.230883 3.663404 4.349269 19 C 10.220986 8.882950 8.861721 8.894291 9.233808 20 C 7.277384 5.294024 5.231028 4.918120 5.468140 21 C 8.253108 6.317514 6.466842 6.131351 6.768052 22 C 9.116545 7.394216 7.528691 7.325894 7.875918 23 C 9.111716 7.595085 7.563941 7.518567 7.907951 24 C 8.235258 6.768312 6.540713 6.572196 6.834927 25 C 7.275225 5.577270 5.290901 5.211970 5.527415 26 C 3.188175 2.501649 1.520204 2.534989 3.004008 27 C 3.525725 3.553687 2.528181 3.633131 3.692250 28 C 4.165968 4.686673 3.803838 4.786863 4.705517 29 C 4.505570 5.043332 4.345421 5.136838 5.146978 30 C 4.240311 4.364083 3.843955 4.426717 4.675319 31 C 3.591787 3.091889 2.557152 3.118662 3.631002 32 H 3.127989 4.446416 5.156198 6.579649 7.535391 33 H 1.080788 2.853931 3.505574 4.809977 5.814143 34 H 4.282794 2.642690 1.921561 2.497052 3.079458 35 H 4.889798 2.751742 2.170915 1.093524 2.159505 36 H 8.072180 5.684354 5.842800 4.953398 5.700136 37 H 8.499240 6.460299 6.755596 6.299392 7.056412 38 H 9.950468 8.249553 8.489065 8.260851 8.862823 39 H 8.485655 7.238718 6.889350 7.048742 7.169149 40 H 6.736947 5.109252 4.582948 4.582315 4.738387 41 H 3.799895 3.793031 2.719513 3.876424 3.841876 42 H 5.330242 6.088014 5.429666 6.191298 6.119749 43 H 4.920558 5.047147 4.693798 5.099736 5.388939 44 H 2.746483 1.091034 2.192448 2.825211 4.236736 45 H 3.313551 1.091400 2.182634 2.745145 4.180796 46 H 5.955932 4.204275 2.765977 2.164267 1.092165 47 H 6.773952 4.715867 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219632 6.713635 27 C 4.871667 7.220422 6.527385 10.446374 7.324442 28 C 6.132547 8.521004 7.886758 11.780864 8.709597 29 C 6.577333 8.975926 8.529582 12.832516 9.505159 30 C 5.863235 8.196125 7.934672 12.657104 9.049310 31 C 4.511318 6.823777 6.573837 11.418088 7.715334 32 H 6.709684 7.846637 6.941172 8.667642 6.993565 33 H 5.682928 7.575823 7.146217 11.145530 7.982339 34 H 2.442892 4.162618 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893185 7.120238 6.251177 9.678272 6.859635 42 H 7.645712 10.047738 9.610020 13.848977 10.578388 43 H 6.506575 8.755410 8.635984 13.553259 9.826391 44 H 3.375476 5.095158 4.964200 9.808009 6.071039 45 H 2.547183 3.860295 3.476800 8.050773 4.410012 46 H 2.756531 4.804554 4.176142 8.526387 5.058104 47 H 2.705172 4.535835 4.423702 9.433448 5.598735 48 H 3.435112 5.728534 5.400642 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008736 8.963621 7.864567 6.662473 27 C 8.640947 9.537845 9.292100 8.082236 7.010783 28 C 10.027324 10.922802 10.652755 9.422814 8.377755 29 C 10.787116 11.783686 11.641013 10.465427 9.337204 30 C 10.268329 11.367644 11.388502 10.305490 9.085033 31 C 8.911248 10.036675 10.119138 9.086593 7.831765 32 H 7.742219 8.164407 7.888645 7.145725 6.668349 33 H 8.991489 9.939575 9.986743 9.087195 8.046015 34 H 5.048917 5.935820 5.782125 4.674044 3.489224 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973111 8.595512 7.334647 6.366729 42 H 11.866051 12.850356 12.678660 11.483586 10.378620 43 H 10.999376 12.151553 12.255778 11.218361 9.964481 44 H 7.016466 8.170913 8.492083 7.731303 6.503103 45 H 5.328548 6.429547 6.742470 6.043595 4.859884 46 H 6.422611 7.400993 7.263592 6.095650 4.868615 47 H 6.813666 7.961518 8.092943 7.108714 5.797763 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547450 5.460627 6.260289 7.057588 7.125579 33 H 3.000163 3.427927 3.797843 3.820750 3.430397 34 H 3.193586 3.610127 4.997295 5.877597 5.633291 35 H 2.758781 4.045722 5.007428 5.058573 4.098282 36 H 7.272191 8.295806 9.591883 10.016896 9.192568 37 H 8.274265 9.082174 10.454840 11.099899 10.456305 38 H 9.984003 10.556222 11.941820 12.773663 12.313377 39 H 8.093595 8.125622 9.411438 10.547151 10.529591 40 H 5.852825 6.089147 7.434663 8.441320 8.278021 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956234 4.883206 4.933524 4.008665 45 H 3.452446 4.467316 5.684739 6.103760 5.406185 46 H 3.330103 3.688413 4.793541 5.499660 5.265412 47 H 4.012442 4.753058 5.687580 6.012123 5.443944 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421696 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888532 4.860061 0.000000 35 H 2.817960 7.099216 4.752651 3.499155 0.000000 36 H 7.822154 8.645559 8.506114 5.201006 5.216192 37 H 9.076264 8.204506 9.175983 5.577202 6.812325 38 H 10.968141 8.909807 10.780415 6.957713 8.937253 39 H 9.388494 7.201456 9.357852 4.970933 8.063244 40 H 7.082239 6.331587 7.461508 2.719882 5.603260 41 H 3.370755 5.081259 3.987897 3.169890 4.529553 42 H 3.392128 7.823596 4.583124 6.932383 6.068626 43 H 2.137027 7.935704 3.984631 6.554314 4.568297 44 H 2.780799 5.160712 2.713976 3.632721 2.584774 45 H 4.089259 4.593530 3.805504 2.543557 3.046173 46 H 4.263641 7.273942 6.122473 2.643125 3.063190 47 H 4.440395 8.506651 6.753647 3.897124 2.522329 48 H 3.087821 7.768079 5.614740 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012459 7.276026 5.403231 42 H 11.085208 12.184462 13.844612 11.523553 9.463376 43 H 9.702906 11.103600 13.066256 11.494727 9.198119 44 H 5.982653 7.017735 8.972878 8.257052 6.076009 45 H 4.760344 5.417559 7.242149 6.630647 4.570564 46 H 5.820732 6.868744 8.433161 6.315195 3.972621 47 H 5.435593 7.015761 8.903298 7.514016 5.114670 48 H 6.733540 8.114915 9.912833 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929203 4.489110 0.000000 45 H 4.542294 7.158947 6.056921 1.774706 0.000000 46 H 3.526564 6.465199 6.100835 4.761353 4.391126 47 H 4.920723 6.937289 6.025601 4.930400 4.837828 48 H 3.563346 5.200211 4.599524 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922609731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378869958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3036 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2836 2425. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000213 -0.000002974 -0.000002080 2 9 -0.000000178 -0.000001572 -0.000000816 3 9 0.000002430 0.000002893 0.000001458 4 8 0.000000723 0.000000655 0.000000663 5 7 -0.000001859 0.000000616 0.000000798 6 7 -0.000002222 0.000001322 0.000001699 7 7 -0.000002735 0.000001992 0.000002051 8 7 0.000000420 -0.000000979 -0.000000726 9 7 -0.000000350 0.000001571 0.000001202 10 6 -0.000002784 0.000002358 0.000002344 11 6 -0.000002242 0.000001586 0.000001569 12 6 -0.000001398 -0.000000468 0.000000029 13 6 0.000000362 -0.000000112 -0.000000186 14 6 0.000000823 -0.000001239 -0.000001083 15 6 0.000002405 -0.000000994 -0.000001358 16 6 0.000000227 -0.000001566 -0.000001252 17 6 -0.000000510 -0.000002636 -0.000001828 18 6 -0.000000147 -0.000001543 -0.000000970 19 6 -0.000000078 0.000000942 0.000001015 20 6 -0.000000183 -0.000000828 -0.000000577 21 6 -0.000001030 -0.000001287 -0.000000769 22 6 -0.000001191 -0.000000595 -0.000000182 23 6 -0.000000341 0.000000440 0.000000296 24 6 0.000000536 0.000000886 0.000000312 25 6 0.000000525 0.000000296 0.000000053 26 6 0.000000475 0.000000459 -0.000000043 27 6 0.000001452 0.000001464 0.000000575 28 6 0.000001781 0.000001788 0.000000899 29 6 0.000001421 0.000001150 0.000000418 30 6 0.000000753 0.000000016 -0.000000188 31 6 0.000000326 -0.000000383 -0.000000245 32 1 -0.000003003 0.000002942 0.000002862 33 1 -0.000002066 0.000000860 0.000001168 34 1 0.000000547 0.000000498 0.000000282 35 1 0.000000445 -0.000001813 -0.000001506 36 1 -0.000000904 -0.000003297 -0.000002151 37 1 -0.000001608 -0.000002147 -0.000001118 38 1 -0.000001653 -0.000001046 -0.000000281 39 1 0.000001166 0.000001695 0.000000964 40 1 0.000001199 0.000000584 0.000000156 41 1 0.000001590 0.000002032 0.000000983 42 1 0.000001745 0.000001468 0.000000596 43 1 0.000000467 -0.000000555 -0.000000519 44 1 -0.000001810 -0.000000934 -0.000000343 45 1 -0.000001745 -0.000000682 -0.000000038 46 1 0.000002800 -0.000000311 -0.000000918 47 1 0.000002844 -0.000001775 -0.000001982 48 1 0.000002787 -0.000000775 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000091 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 54 DE= 3.00D-11 DEPred=-1.48D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00263 0.00319 0.00453 0.00852 Eigenvalues --- 0.01006 0.01145 0.01353 0.01516 0.01629 Eigenvalues --- 0.01824 0.01910 0.02056 0.02068 0.02097 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02436 Eigenvalues --- 0.02487 0.02505 0.03194 0.03326 0.04345 Eigenvalues --- 0.04508 0.04776 0.05242 0.05497 0.05534 Eigenvalues --- 0.05661 0.05975 0.06418 0.06593 0.07172 Eigenvalues --- 0.07335 0.08237 0.09060 0.09366 0.12647 Eigenvalues --- 0.14658 0.15488 0.15826 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16012 0.16040 0.16114 0.16728 0.18280 Eigenvalues --- 0.19346 0.20995 0.21110 0.22025 0.22173 Eigenvalues --- 0.22828 0.22941 0.23297 0.23507 0.23805 Eigenvalues --- 0.24097 0.24300 0.24730 0.24919 0.24971 Eigenvalues --- 0.25013 0.25117 0.25282 0.25882 0.26863 Eigenvalues --- 0.28454 0.28957 0.29434 0.30375 0.31404 Eigenvalues --- 0.32460 0.32876 0.33471 0.34429 0.34492 Eigenvalues --- 0.34618 0.34718 0.34885 0.35258 0.35311 Eigenvalues --- 0.35360 0.35389 0.35400 0.35440 0.35443 Eigenvalues --- 0.35669 0.35901 0.35977 0.36058 0.36439 Eigenvalues --- 0.39276 0.41008 0.41357 0.41764 0.42317 Eigenvalues --- 0.42954 0.44115 0.45381 0.46279 0.46573 Eigenvalues --- 0.46674 0.46890 0.46936 0.47236 0.47706 Eigenvalues --- 0.47846 0.47966 0.48720 0.51096 0.51609 Eigenvalues --- 0.52607 0.53161 0.54291 0.55556 0.58990 Eigenvalues --- 0.63893 0.65152 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.05824300D-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= 2.18142385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06176 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 -0.00000 0.00000 0.00001 0.00001 1.23319 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00001 0.00001 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 0.00001 0.00001 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00004 -0.00004 2.33739 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00004 -0.00004 -1.81266 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00004 -0.00004 0.27500 D68 -2.86596 -0.00000 0.00000 -0.00003 -0.00003 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.798239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996283 7.972937 6.691900 2 9 0 -2.042504 10.785535 2.824362 3 9 0 2.437567 9.519145 0.032424 4 8 0 1.047531 8.397434 4.476825 5 7 0 1.088597 11.135394 5.110539 6 7 0 2.078621 10.843483 5.978903 7 7 0 2.756035 12.416642 4.498231 8 7 0 -0.525808 7.362367 6.471546 9 7 0 3.815689 4.289708 11.927139 10 6 0 3.051701 11.639134 5.571740 11 6 0 1.512217 12.064751 4.232917 12 6 0 -0.149036 10.399703 5.133791 13 6 0 -0.089731 9.166108 4.189699 14 6 0 -1.387731 8.311796 4.361174 15 6 0 -1.367130 7.088597 3.437491 16 6 0 -1.515311 7.866030 5.789415 17 6 0 -2.201005 7.294521 8.052844 18 6 0 -0.885709 7.039725 7.759751 19 6 0 3.020121 4.760500 11.221750 20 6 0 0.115655 6.462882 8.663409 21 6 0 -0.086641 6.433771 10.050957 22 6 0 0.860692 5.874087 10.893468 23 6 0 2.039609 5.337465 10.355796 24 6 0 2.257444 5.370794 8.971695 25 6 0 1.301086 5.929620 8.137427 26 6 0 0.045831 9.650210 2.755025 27 6 0 1.187298 9.343382 2.014962 28 6 0 1.327456 9.829058 0.722529 29 6 0 0.361941 10.624945 0.121472 30 6 0 -0.782146 10.938164 0.849586 31 6 0 -0.919450 10.450129 2.139852 32 1 0 4.009134 11.663332 6.073728 33 1 0 0.887993 12.447579 3.438002 34 1 0 0.883800 7.976154 5.342370 35 1 0 -2.247592 8.940673 4.114296 36 1 0 -2.738596 7.100039 8.970182 37 1 0 -0.983329 6.870319 10.480074 38 1 0 0.701985 5.856566 11.966867 39 1 0 3.172381 4.956681 8.560374 40 1 0 1.461695 5.952088 7.064896 41 1 0 1.964101 8.734185 2.460253 42 1 0 0.507700 10.988511 -0.889986 43 1 0 -1.569458 11.556172 0.430747 44 1 0 -0.968721 11.062313 4.851974 45 1 0 -0.299208 10.072564 6.164122 46 1 0 -0.480880 6.483533 3.640669 47 1 0 -2.257123 6.472954 3.592366 48 1 0 -1.339844 7.401334 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876296 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630246 4.240516 4.789899 0.000000 5 N 5.402599 3.892660 5.497202 2.810641 0.000000 6 N 5.873929 5.190199 6.102731 3.050006 1.348858 7 N 7.592619 5.337446 5.332949 4.367319 2.190175 8 N 2.554329 5.226892 7.409155 2.743296 4.323700 9 N 9.347558 12.624371 13.066386 8.946691 10.038251 10 C 7.160578 5.850440 5.962846 3.965370 2.078518 11 C 6.566286 4.031930 4.998052 3.704678 1.346617 12 C 4.052618 3.011237 5.787041 2.423315 1.439971 13 C 4.016555 2.880975 4.877992 1.402378 2.472750 14 C 2.852113 2.984946 5.901582 2.439510 3.829681 15 C 3.745313 3.807809 5.654888 2.936640 5.020583 16 C 1.737580 4.194399 7.176418 2.928044 4.234377 17 C 1.716066 6.288826 9.528506 4.955533 5.850722 18 C 2.542776 6.302963 8.769451 4.044551 5.262197 19 C 8.187576 11.508578 12.173130 7.912801 9.039744 20 C 3.981365 7.578750 9.445947 4.705143 5.949947 21 C 4.703011 8.659500 10.782493 6.017746 6.920562 22 C 6.077384 9.882376 11.564396 6.897499 7.821481 23 C 6.762400 10.152223 11.145260 6.701488 7.876112 24 C 6.290489 9.251956 9.856563 5.552324 7.036004 25 C 4.973134 7.936509 8.936853 4.422036 6.025553 26 C 5.250399 2.378007 3.626311 2.353178 2.973479 27 C 6.422944 3.628575 2.350430 2.641045 3.578218 28 C 7.600875 4.085239 1.343368 4.027735 4.584561 29 C 7.841004 3.621155 2.353497 4.939731 5.067482 30 C 6.915751 2.347666 3.612191 4.791648 4.657714 31 C 5.583087 1.357314 4.071554 3.680219 3.650592 32 H 7.942104 6.924683 6.600357 4.689060 3.120255 33 H 6.760020 3.424436 4.751302 4.184289 2.135287 34 H 4.108075 4.774541 5.743739 0.976449 3.174348 35 H 2.853261 2.260422 6.240755 3.359221 4.115757 36 H 2.453349 7.199899 10.607934 6.017329 6.769663 37 H 4.429222 8.663758 11.308059 6.518855 7.163494 38 H 6.780965 10.743015 12.603874 7.916826 8.661682 39 H 7.116277 9.699093 9.699585 5.747098 7.376992 40 H 4.908821 7.322824 7.945557 3.584600 5.552061 41 H 6.564430 4.515916 2.595127 2.240550 3.681892 42 H 8.880123 4.510113 2.595046 5.983958 6.030366 43 H 7.353737 2.558720 4.512693 5.761684 5.398404 44 H 4.128024 2.311024 6.100183 3.362675 2.074789 45 H 3.458497 3.834242 6.737502 2.732533 2.040991 46 H 4.225587 4.648898 5.545422 2.588091 5.124801 47 H 3.521848 4.385687 6.632690 3.925128 5.936079 48 H 4.644714 3.483514 4.930927 3.323390 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375376 6.341149 0.000000 9 N 9.019472 11.061582 7.619272 0.000000 10 C 1.321260 1.358072 5.647917 9.746222 0.000000 11 C 2.204717 1.319584 5.592622 11.178476 2.084132 12 C 2.423553 3.593246 3.340204 9.959953 3.460160 13 C 3.273620 4.331229 2.941168 9.944825 4.230188 14 C 4.587165 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160422 10.332933 6.692419 16 C 4.670918 6.373352 1.303110 8.881513 5.928009 17 C 5.933933 7.965152 2.304646 7.761421 7.254134 18 C 5.140744 7.267121 1.375899 6.858050 6.437791 19 C 8.085577 10.192741 6.473620 1.162818 8.901642 20 C 5.499952 7.730949 2.454549 5.391184 6.706144 21 C 6.380873 8.643398 3.723888 4.831691 7.550390 22 C 7.094448 9.343255 4.867315 3.508666 8.145986 23 C 7.033843 9.216241 5.076317 2.592560 7.976376 24 C 6.240121 8.360889 4.238349 3.511626 7.175140 25 C 5.423083 7.579056 2.857527 4.834713 6.499689 26 C 3.993685 4.247013 4.401537 11.272731 4.574380 27 C 4.331002 4.251175 5.169168 11.432379 4.625704 28 C 5.405810 4.795035 6.524596 12.744371 5.455662 29 C 6.107720 5.300743 7.194161 13.836089 6.161883 30 C 5.873912 5.293131 6.667719 13.713286 6.122784 31 C 4.886867 4.789396 5.334117 12.496531 5.381600 32 H 2.099530 2.149401 6.262768 9.416483 1.081321 33 H 3.232166 2.148167 6.087742 12.132093 3.144527 34 H 3.170858 4.892419 1.907556 8.095989 4.262608 35 H 5.080705 6.104592 3.318467 10.928648 6.122772 36 H 6.794608 8.857516 3.347899 7.720116 8.104341 37 H 6.739592 8.973683 4.064447 5.637740 7.944483 38 H 7.913291 10.150579 5.828676 3.485939 8.936270 39 H 6.520332 8.504432 4.881303 3.491963 7.321317 40 H 5.048338 7.074853 2.508210 5.652096 6.090988 41 H 4.104040 4.282640 4.916503 10.620907 4.393513 42 H 7.047727 6.010611 8.270987 14.835613 6.974894 43 H 6.678207 5.999560 7.427548 14.627656 6.913161 44 H 3.256401 3.979089 4.063100 10.900307 4.124873 45 H 2.506529 4.195760 2.736974 9.142547 3.746151 46 H 5.570237 6.812842 2.964496 9.588480 6.541283 47 H 6.602708 7.828140 3.475369 10.541064 7.667526 48 H 6.034203 6.809734 4.161716 11.278786 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547677 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405355 2.952296 2.506307 1.501619 2.481513 17 C 7.150871 4.730074 4.783744 3.914677 4.694597 18 C 6.590864 4.327564 4.230882 3.663403 4.349263 19 C 10.221040 8.882985 8.861732 8.894289 9.233781 20 C 7.277402 5.294037 5.231032 4.918118 5.468125 21 C 8.253113 6.317518 6.466840 6.131350 6.768042 22 C 9.116564 7.394230 7.528693 7.325893 7.875902 23 C 9.111760 7.595115 7.563951 7.518564 7.907926 24 C 8.235317 6.768352 6.540728 6.572192 6.834896 25 C 7.275273 5.577305 5.290915 5.211966 5.527387 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525726 3.553687 2.528183 3.633133 3.692255 28 C 4.165968 4.686672 3.803839 4.786863 4.705522 29 C 4.505569 5.043329 4.345421 5.136836 5.146982 30 C 4.240310 4.364078 3.843954 4.426713 4.675321 31 C 3.591786 3.091884 2.557150 3.118658 3.631002 32 H 3.127989 4.446416 5.156199 6.579650 7.535394 33 H 1.080788 2.853931 3.505573 4.809976 5.814143 34 H 4.282804 2.642696 1.921562 2.497049 3.079449 35 H 4.889795 2.751740 2.170915 1.093524 2.159505 36 H 8.072141 5.684321 5.842786 4.953398 5.700151 37 H 8.499226 6.460289 6.755589 6.299392 7.056410 38 H 9.950478 8.249561 8.489065 8.260850 8.862810 39 H 8.485734 7.238769 6.889372 7.048737 7.169111 40 H 6.737010 5.109296 4.582969 4.582310 4.738352 41 H 3.799895 3.793034 2.719516 3.876428 3.841882 42 H 5.330242 6.088011 5.429666 6.191296 6.119753 43 H 4.920556 5.047142 4.693796 5.099731 5.388939 44 H 2.746483 1.091034 2.192447 2.825207 4.236733 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715865 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451730 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218073 5.720987 10.219643 6.713638 27 C 4.871669 7.220419 6.527388 10.446387 7.324448 28 C 6.132548 8.521000 7.886760 11.780877 8.709603 29 C 6.577330 8.975917 8.529581 12.832529 9.505162 30 C 5.863229 8.196110 7.934667 12.657115 9.049311 31 C 4.511311 6.823761 6.573831 11.418098 7.715334 32 H 6.709681 7.846606 6.941174 8.667720 6.993590 33 H 5.682922 7.575795 7.146217 11.145577 7.982354 34 H 2.442889 4.162609 3.138757 7.033592 3.729523 35 H 2.120641 4.268975 4.331013 9.784608 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940549 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672938 3.409227 40 H 3.761993 4.024120 2.678822 4.596522 2.151273 41 H 4.893191 7.120240 6.251184 9.678284 6.859644 42 H 7.645709 10.047729 9.610019 13.848990 10.578392 43 H 6.506566 8.755392 8.635978 13.553271 9.826390 44 H 3.375467 5.095129 4.964199 9.808045 6.071052 45 H 2.547176 3.860263 3.476799 8.050812 4.410029 46 H 2.756530 4.804563 4.176132 8.526350 5.058082 47 H 2.705175 4.535856 4.423698 9.433414 5.598719 48 H 3.435113 5.728544 5.400636 10.196860 6.507668 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008738 8.963629 7.864581 6.662485 27 C 8.640947 9.537848 9.292111 8.082253 7.010798 28 C 10.027324 10.922805 10.652766 9.422831 8.377770 29 C 10.787115 11.783688 11.641023 10.465443 9.337216 30 C 10.268326 11.367646 11.388511 10.305503 9.085043 31 C 8.911245 10.036676 10.119146 9.086605 7.831774 32 H 7.742224 8.164431 7.888709 7.145815 6.668420 33 H 8.991494 9.939593 9.986782 9.087246 8.046056 34 H 5.048910 5.935816 5.782130 4.674057 3.489237 35 H 6.796927 8.063656 8.385674 7.525537 6.151840 36 H 2.940213 4.261087 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973115 8.595523 7.334666 6.366748 42 H 11.866050 12.850359 12.678671 11.483602 10.378633 43 H 10.999372 12.151554 12.255786 11.218373 9.964488 44 H 7.016473 8.170929 8.492113 7.731341 6.503134 45 H 5.328554 6.429564 6.742505 6.043640 4.859924 46 H 6.422593 7.400968 7.263558 6.095609 4.868578 47 H 6.813658 7.961502 8.092913 7.108675 5.797727 48 H 7.822451 8.914983 8.895376 7.770260 6.493744 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547452 5.460632 6.260296 7.057593 7.125581 33 H 3.000161 3.427924 3.797839 3.820746 3.430393 34 H 3.193589 3.610133 4.997301 5.877602 5.633293 35 H 2.758777 4.045719 5.007422 5.058565 4.098272 36 H 7.272179 8.295801 9.591878 10.016884 9.192551 37 H 8.274258 9.082168 10.454834 11.099892 10.456297 38 H 9.984003 10.556222 11.941819 12.773662 12.313376 39 H 8.093615 8.125645 9.411462 10.547172 10.529609 40 H 5.852843 6.089171 7.434685 8.441338 8.278035 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406180 46 H 3.330110 3.688425 4.793554 5.499672 5.265420 47 H 4.012442 4.753062 5.687583 6.012124 5.443941 48 H 2.666550 3.209199 3.973682 4.293694 3.897990 31 32 33 34 35 31 C 0.000000 32 H 6.421696 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888545 4.860069 0.000000 35 H 2.817951 7.099216 4.752647 3.499154 0.000000 36 H 7.822136 8.645516 8.506077 5.200995 5.216192 37 H 9.076256 8.204483 9.175971 5.577190 6.812331 38 H 10.968140 8.909817 10.780426 6.957706 8.937259 39 H 9.388511 7.201578 9.357920 4.970953 8.063244 40 H 7.082251 6.331680 7.461561 2.719909 5.603257 41 H 3.370755 5.081266 3.987894 3.169899 4.529553 42 H 3.392128 7.823601 4.583119 6.932388 6.068617 43 H 2.137027 7.935705 3.984628 6.554315 4.568285 44 H 2.780792 5.160712 2.713976 3.632725 2.584770 45 H 4.089254 4.593530 3.805505 2.543564 3.046172 46 H 4.263647 7.273948 6.122478 2.643115 3.063190 47 H 4.440393 8.506654 6.753645 3.897117 2.522328 48 H 3.087825 7.768080 5.614740 3.740201 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745220 10.012459 7.276053 5.403259 42 H 11.085196 12.184455 13.844612 11.523576 9.463393 43 H 9.702884 11.103591 13.066255 11.494744 9.198129 44 H 5.982617 7.017729 8.972890 8.257099 6.076046 45 H 4.760304 5.417549 7.242160 6.630702 4.570613 46 H 5.820745 6.868735 8.433139 6.315147 3.972576 47 H 5.435620 7.015766 8.903287 7.513967 5.114624 48 H 6.733554 8.114913 9.912819 8.025273 5.639131 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929197 4.489102 0.000000 45 H 4.542298 7.158945 6.056915 1.774706 0.000000 46 H 3.526577 6.465211 6.100842 4.761352 4.391124 47 H 4.920729 6.937289 6.025597 4.930396 4.837826 48 H 3.563345 5.200215 4.599529 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335680 0.0738940 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921204629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377464672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000034 0.000015 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2263 194. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000003147 -0.000002173 2 9 -0.000000490 -0.000001314 -0.000001061 3 9 0.000002363 0.000002892 0.000001515 4 8 0.000000690 0.000000979 0.000000041 5 7 -0.000001892 0.000000646 0.000001297 6 7 -0.000002424 0.000001251 0.000001279 7 7 -0.000002650 0.000002502 0.000002421 8 7 0.000000365 -0.000000890 -0.000000715 9 7 -0.000000285 0.000001557 0.000001252 10 6 -0.000002681 0.000002221 0.000002201 11 6 -0.000002170 0.000001016 0.000001247 12 6 -0.000001316 -0.000000030 0.000000249 13 6 0.000000141 -0.000000149 -0.000000056 14 6 0.000000749 -0.000001180 -0.000001154 15 6 0.000002428 -0.000001082 -0.000001308 16 6 0.000000503 -0.000001625 -0.000001157 17 6 -0.000000477 -0.000002699 -0.000001720 18 6 -0.000000125 -0.000001457 -0.000001165 19 6 -0.000000528 0.000001188 0.000000634 20 6 -0.000000222 -0.000000870 -0.000000559 21 6 -0.000000973 -0.000001297 -0.000000612 22 6 -0.000000949 -0.000000756 -0.000000216 23 6 -0.000000207 0.000000393 0.000000390 24 6 0.000000590 0.000000859 0.000000636 25 6 0.000000561 0.000000224 0.000000025 26 6 0.000000822 0.000000234 0.000000210 27 6 0.000001283 0.000001418 0.000000792 28 6 0.000001838 0.000001821 0.000000734 29 6 0.000001385 0.000001110 0.000000565 30 6 0.000000716 0.000000044 -0.000000179 31 6 0.000000523 -0.000000385 -0.000000518 32 1 -0.000003000 0.000002940 0.000002855 33 1 -0.000002090 0.000000867 0.000001125 34 1 0.000000496 0.000000435 0.000000264 35 1 0.000000472 -0.000001977 -0.000001396 36 1 -0.000000939 -0.000003297 -0.000002116 37 1 -0.000001638 -0.000002147 -0.000001151 38 1 -0.000001674 -0.000001042 -0.000000380 39 1 0.000001096 0.000001774 0.000000964 40 1 0.000001198 0.000000630 0.000000152 41 1 0.000001666 0.000001920 0.000001058 42 1 0.000001750 0.000001454 0.000000620 43 1 0.000000502 -0.000000557 -0.000000505 44 1 -0.000001704 -0.000001025 -0.000000167 45 1 -0.000001715 -0.000000666 -0.000000113 46 1 0.000002800 -0.000000295 -0.000000905 47 1 0.000002841 -0.000001764 -0.000001976 48 1 0.000002768 -0.000000728 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000093 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 55 DE= 3.18D-11 DEPred=-1.80D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00277 0.00323 0.00420 0.00851 Eigenvalues --- 0.01005 0.01156 0.01349 0.01492 0.01629 Eigenvalues --- 0.01824 0.01910 0.02055 0.02068 0.02087 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02433 Eigenvalues --- 0.02487 0.02511 0.03206 0.03329 0.04508 Eigenvalues --- 0.04523 0.04782 0.05237 0.05493 0.05526 Eigenvalues --- 0.05661 0.05985 0.06275 0.06553 0.07231 Eigenvalues --- 0.07288 0.08234 0.09053 0.09347 0.12640 Eigenvalues --- 0.14659 0.15471 0.15823 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16011 0.16041 0.16112 0.16752 0.18295 Eigenvalues --- 0.19307 0.20983 0.21119 0.22026 0.22167 Eigenvalues --- 0.22877 0.22932 0.23270 0.23512 0.23805 Eigenvalues --- 0.24118 0.24312 0.24735 0.24943 0.24976 Eigenvalues --- 0.25014 0.25121 0.25297 0.25882 0.26804 Eigenvalues --- 0.28461 0.28937 0.29484 0.30358 0.31349 Eigenvalues --- 0.32445 0.32775 0.33459 0.34427 0.34492 Eigenvalues --- 0.34627 0.34733 0.34898 0.35261 0.35321 Eigenvalues --- 0.35360 0.35386 0.35397 0.35437 0.35441 Eigenvalues --- 0.35672 0.35901 0.35977 0.36038 0.36435 Eigenvalues --- 0.39310 0.41072 0.41393 0.41752 0.42316 Eigenvalues --- 0.42938 0.44078 0.45381 0.46223 0.46509 Eigenvalues --- 0.46667 0.46897 0.46950 0.47215 0.47696 Eigenvalues --- 0.47830 0.47966 0.48696 0.51039 0.51691 Eigenvalues --- 0.52613 0.53122 0.54285 0.55532 0.58959 Eigenvalues --- 0.63860 0.64945 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.16055909D-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= 2.45491748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23319 0.00000 0.00000 -0.00001 -0.00001 1.23318 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00001 -0.00001 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33739 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81266 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27500 0.00000 0.00000 0.00004 0.00004 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.082110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972879 6.691883 2 9 0 -2.042499 10.785559 2.824369 3 9 0 2.437556 9.519133 0.032421 4 8 0 1.047520 8.397420 4.476813 5 7 0 1.088615 11.135374 5.110543 6 7 0 2.078642 10.843445 5.978898 7 7 0 2.756062 12.416611 4.498236 8 7 0 -0.525812 7.362376 6.471547 9 7 0 3.815709 4.289778 11.927154 10 6 0 3.051727 11.639090 5.571736 11 6 0 1.512240 12.064731 4.232925 12 6 0 -0.149025 10.399696 5.133798 13 6 0 -0.089737 9.166105 4.189698 14 6 0 -1.387743 8.311802 4.361174 15 6 0 -1.367157 7.088611 3.437481 16 6 0 -1.515320 7.866023 5.789412 17 6 0 -2.201023 7.294468 8.052827 18 6 0 -0.885718 7.039710 7.759745 19 6 0 3.020136 4.760554 11.221762 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086656 6.433756 10.050952 22 6 0 0.860683 5.874089 10.893468 23 6 0 2.039618 5.337501 10.355803 24 6 0 2.257465 5.370846 8.971704 25 6 0 1.301101 5.929655 8.137431 26 6 0 0.045825 9.650213 2.755026 27 6 0 1.187288 9.343376 2.014961 28 6 0 1.327449 9.829055 0.722529 29 6 0 0.361942 10.624955 0.121477 30 6 0 -0.782142 10.938183 0.849593 31 6 0 -0.919449 10.450144 2.139858 32 1 0 4.009163 11.663275 6.073720 33 1 0 0.888015 12.447571 3.438017 34 1 0 0.883793 7.976145 5.342361 35 1 0 -2.247600 8.940688 4.114307 36 1 0 -2.738618 7.099961 8.970158 37 1 0 -0.983359 6.870279 10.480064 38 1 0 0.701967 5.856555 11.966865 39 1 0 3.172417 4.956760 8.560388 40 1 0 1.461720 5.952135 7.064902 41 1 0 1.964085 8.734168 2.460248 42 1 0 0.507703 10.988523 -0.889980 43 1 0 -1.569448 11.556201 0.430758 44 1 0 -0.968705 11.062315 4.851990 45 1 0 -0.299195 10.072552 6.164128 46 1 0 -0.480908 6.483540 3.640646 47 1 0 -2.257152 6.472972 3.592358 48 1 0 -1.339878 7.401356 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876328 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789891 0.000000 5 N 5.402645 3.892665 5.497199 2.810639 0.000000 6 N 5.873974 5.190203 6.102721 3.050002 1.348857 7 N 7.592665 5.337448 5.332947 4.367319 2.190175 8 N 2.554329 5.226895 7.409148 2.743292 4.323681 9 N 9.347557 12.624360 13.066374 8.946685 10.038197 10 C 7.160623 5.850443 5.962838 3.965367 2.078518 11 C 6.566331 4.031933 4.998051 3.704676 1.346617 12 C 4.052662 3.011245 5.787040 2.423316 1.439971 13 C 4.016572 2.880979 4.877990 1.402378 2.472749 14 C 2.852112 2.984953 5.901581 2.439509 3.829681 15 C 3.745288 3.807810 5.654883 2.936640 5.020582 16 C 1.737581 4.194412 7.176416 2.928045 4.234382 17 C 1.716066 6.288849 9.528507 4.955543 5.850753 18 C 2.542776 6.302972 8.769447 4.044555 5.262197 19 C 8.187575 11.508569 12.173118 7.912796 9.039695 20 C 3.981365 7.578753 9.445941 4.705143 5.949930 21 C 4.703010 8.659504 10.782493 6.017753 6.920557 22 C 6.077383 9.882376 11.564394 6.897504 7.821463 23 C 6.762400 10.152217 11.145250 6.701484 7.876071 24 C 6.290490 9.251948 9.856546 5.552312 7.035947 25 C 4.973135 7.936504 8.936838 4.422024 6.025505 26 C 5.250414 2.378007 3.626311 2.353175 2.973478 27 C 6.422952 3.628575 2.350430 2.641039 3.578215 28 C 7.600883 4.085240 1.343368 4.027728 4.584559 29 C 7.841018 3.621154 2.353497 4.939725 5.067481 30 C 6.915771 2.347666 3.612191 4.791645 4.657715 31 C 5.583109 1.357314 4.071554 3.680217 3.650593 32 H 7.942149 6.924686 6.600347 4.689057 3.120255 33 H 6.760063 3.424436 4.751306 4.184288 2.135287 34 H 4.108087 4.774545 5.743732 0.976449 3.174337 35 H 2.853263 2.260432 6.240759 3.359221 4.115758 36 H 2.453349 7.199925 10.607935 6.017340 6.769704 37 H 4.429220 8.663767 11.308064 6.518868 7.163509 38 H 6.780964 10.743016 12.603876 7.916835 8.661672 39 H 7.116278 9.699080 9.699561 5.747079 7.376918 40 H 4.908822 7.322818 7.945534 3.584576 5.551999 41 H 6.564432 4.515917 2.595127 2.240542 3.681888 42 H 8.880137 4.510113 2.595046 5.983953 6.030365 43 H 7.353761 2.558719 4.512692 5.761682 5.398406 44 H 4.128073 2.311033 6.100185 3.362675 2.074789 45 H 3.458548 3.834250 6.737499 2.732533 2.040991 46 H 4.225564 4.648897 5.545407 2.588089 5.124798 47 H 3.521807 4.385691 6.632686 3.925126 5.936079 48 H 4.644692 3.483509 4.930927 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375354 6.341131 0.000000 9 N 9.019407 11.061514 7.619273 0.000000 10 C 1.321260 1.358072 5.647896 9.746148 0.000000 11 C 2.204717 1.319584 5.592605 11.178418 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273617 4.331230 2.941162 9.944812 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820097 3.160438 10.332963 6.692417 16 C 4.670921 6.373358 1.303110 8.881513 5.928013 17 C 5.933966 7.965184 2.304645 7.761420 7.254167 18 C 5.140743 7.267122 1.375900 6.858050 6.437791 19 C 8.085517 10.192681 6.473621 1.162818 8.901576 20 C 5.499930 7.730930 2.454549 5.391183 6.706123 21 C 6.380869 8.643394 3.723888 4.831690 7.550386 22 C 7.094428 9.343235 4.867315 3.508665 8.145965 23 C 7.033793 9.216192 5.076317 2.592560 7.976321 24 C 6.240048 8.360821 4.238350 3.511626 7.175063 25 C 5.423022 7.579001 2.857529 4.834713 6.499626 26 C 3.993682 4.247013 4.401533 11.272720 4.574378 27 C 4.330995 4.251174 5.169161 11.432368 4.625699 28 C 5.405803 4.795034 6.524591 12.744358 5.455656 29 C 6.107715 5.300742 7.194158 13.836076 6.161878 30 C 5.873911 5.293130 6.667718 13.713274 6.122782 31 C 4.886866 4.789396 5.334116 12.496519 5.381600 32 H 2.099530 2.149402 6.262747 9.416399 1.081321 33 H 3.232165 2.148167 6.087727 12.132042 3.144527 34 H 3.170844 4.892410 1.907553 8.095982 4.262596 35 H 5.080704 6.104595 3.318464 10.928645 6.122773 36 H 6.794652 8.857559 3.347899 7.720114 8.104385 37 H 6.739613 8.973702 4.064446 5.637740 7.944505 38 H 7.913283 10.150569 5.828675 3.485938 8.936261 39 H 6.520237 8.504341 4.881305 3.491962 7.321212 40 H 5.048258 7.074783 2.508213 5.652096 6.090906 41 H 4.104031 4.282640 4.916495 10.620896 4.393507 42 H 7.047722 6.010609 8.270984 14.835600 6.974889 43 H 6.678206 5.999560 7.427548 14.627643 6.913160 44 H 3.256401 3.979088 4.063087 10.900267 4.124873 45 H 2.506530 4.195760 2.736955 9.142505 3.746151 46 H 5.570232 6.812838 2.964518 9.588520 6.541278 47 H 6.602705 7.828140 3.475386 10.541101 7.667524 48 H 6.034201 6.809735 4.161730 11.278817 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547679 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730102 4.783755 3.914677 4.694585 18 C 6.590865 4.327565 4.230883 3.663404 4.349269 19 C 10.220988 8.882950 8.861721 8.894292 9.233809 20 C 7.277385 5.294024 5.231028 4.918120 5.468141 21 C 8.253108 6.317514 6.466842 6.131351 6.768052 22 C 9.116546 7.394216 7.528691 7.325894 7.875918 23 C 9.111718 7.595085 7.563941 7.518567 7.907951 24 C 8.235259 6.768313 6.540713 6.572196 6.834928 25 C 7.275226 5.577271 5.290901 5.211970 5.527415 26 C 3.188174 2.501649 1.520204 2.534989 3.004008 27 C 3.525725 3.553687 2.528181 3.633131 3.692251 28 C 4.165967 4.686673 3.803838 4.786863 4.705518 29 C 4.505569 5.043331 4.345421 5.136838 5.146979 30 C 4.240310 4.364082 3.843955 4.426717 4.675319 31 C 3.591786 3.091888 2.557152 3.118661 3.631001 32 H 3.127989 4.446416 5.156198 6.579649 7.535392 33 H 1.080788 2.853931 3.505574 4.809977 5.814143 34 H 4.282795 2.642690 1.921561 2.497052 3.079458 35 H 4.889797 2.751742 2.170915 1.093524 2.159505 36 H 8.072181 5.684355 5.842800 4.953398 5.700136 37 H 8.499241 6.460298 6.755596 6.299391 7.056412 38 H 9.950468 8.249553 8.489065 8.260851 8.862823 39 H 8.485658 7.238719 6.889351 7.048742 7.169150 40 H 6.736949 5.109253 4.582949 4.582316 4.738387 41 H 3.799895 3.793032 2.719513 3.876424 3.841877 42 H 5.330241 6.088013 5.429666 6.191298 6.119749 43 H 4.920556 5.047146 4.693798 5.099736 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745145 4.180796 46 H 5.955933 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715867 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219633 6.713636 27 C 4.871667 7.220422 6.527386 10.446376 7.324443 28 C 6.132547 8.521005 7.886759 11.780865 8.709598 29 C 6.577333 8.975926 8.529582 12.832518 9.505160 30 C 5.863235 8.196125 7.934671 12.657104 9.049310 31 C 4.511318 6.823777 6.573836 11.418088 7.715333 32 H 6.709685 7.846639 6.941174 8.667645 6.993567 33 H 5.682928 7.575824 7.146218 11.145531 7.982339 34 H 2.442893 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893186 7.120239 6.251179 9.678274 6.859637 42 H 7.645712 10.047738 9.610020 13.848978 10.578389 43 H 6.506575 8.755409 8.635984 13.553260 9.826390 44 H 3.375475 5.095159 4.964200 9.808009 6.071038 45 H 2.547184 3.860297 3.476800 8.050773 4.410012 46 H 2.756531 4.804554 4.176142 8.526388 5.058105 47 H 2.705172 4.535834 4.423702 9.433449 5.598735 48 H 3.435112 5.728534 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963621 7.864567 6.662474 27 C 8.640948 9.537846 9.292102 8.082237 7.010784 28 C 10.027325 10.922803 10.652757 9.422816 8.377756 29 C 10.787116 11.783686 11.641014 10.465429 9.337205 30 C 10.268329 11.367644 11.388503 10.305491 9.085034 31 C 8.911248 10.036674 10.119138 9.086593 7.831766 32 H 7.742221 8.164409 7.888648 7.145728 6.668351 33 H 8.991489 9.939576 9.986744 9.087196 8.046016 34 H 5.048917 5.935820 5.782125 4.674044 3.489224 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595514 7.334649 6.366731 42 H 11.866051 12.850357 12.678662 11.483588 10.378622 43 H 10.999375 12.151552 12.255779 11.218362 9.964481 44 H 7.016465 8.170912 8.492083 7.731303 6.503103 45 H 5.328548 6.429547 6.742470 6.043595 4.859885 46 H 6.422611 7.400994 7.263593 6.095651 4.868616 47 H 6.813666 7.961518 8.092943 7.108715 5.797763 48 H 7.822462 8.914999 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547449 5.460626 6.260288 7.057587 7.125578 33 H 3.000162 3.427927 3.797842 3.820749 3.430395 34 H 3.193587 3.610128 4.997295 5.877598 5.633291 35 H 2.758781 4.045722 5.007428 5.058572 4.098281 36 H 7.272191 8.295807 9.591884 10.016896 9.192568 37 H 8.274265 9.082174 10.454840 11.099899 10.456304 38 H 9.984003 10.556223 11.941821 12.773663 12.313376 39 H 8.093596 8.125624 9.411440 10.547153 10.529592 40 H 5.852826 6.089149 7.434665 8.441322 8.278022 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406184 46 H 3.330103 3.688413 4.793541 5.499661 5.265412 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421695 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888533 4.860062 0.000000 35 H 2.817959 7.099216 4.752650 3.499155 0.000000 36 H 7.822154 8.645561 8.506115 5.201006 5.216192 37 H 9.076263 8.204508 9.175982 5.577202 6.812324 38 H 10.968141 8.909809 10.780415 6.957713 8.937253 39 H 9.388495 7.201459 9.357854 4.970934 8.063244 40 H 7.082239 6.331590 7.461510 2.719883 5.603260 41 H 3.370755 5.081259 3.987897 3.169891 4.529554 42 H 3.392128 7.823594 4.583123 6.932384 6.068625 43 H 2.137027 7.935703 3.984629 6.554314 4.568296 44 H 2.780798 5.160711 2.713975 3.632720 2.584773 45 H 4.089259 4.593530 3.805504 2.543557 3.046173 46 H 4.263641 7.273943 6.122474 2.643126 3.063190 47 H 4.440395 8.506651 6.753646 3.897125 2.522329 48 H 3.087821 7.768079 5.614740 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745225 10.012461 7.276029 5.403233 42 H 11.085208 12.184461 13.844612 11.523555 9.463377 43 H 9.702906 11.103599 13.066256 11.494728 9.198119 44 H 5.982654 7.017735 8.972877 8.257052 6.076010 45 H 4.760345 5.417558 7.242148 6.630647 4.570564 46 H 5.820732 6.868745 8.433162 6.315196 3.972622 47 H 5.435592 7.015761 8.903298 7.514017 5.114670 48 H 6.733539 8.114915 9.912833 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929202 4.489110 0.000000 45 H 4.542294 7.158947 6.056920 1.774706 0.000000 46 H 3.526565 6.465199 6.100835 4.761353 4.391126 47 H 4.920724 6.937289 6.025601 4.930400 4.837828 48 H 3.563347 5.200212 4.599524 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922318447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378578653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000035 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000255 -0.000002999 -0.000002123 2 9 -0.000000162 -0.000001555 -0.000000860 3 9 0.000002433 0.000002889 0.000001452 4 8 0.000000691 0.000000654 0.000000657 5 7 -0.000001882 0.000000646 0.000000825 6 7 -0.000002204 0.000001406 0.000001628 7 7 -0.000002735 0.000002100 0.000002032 8 7 0.000000335 -0.000000979 -0.000000710 9 7 -0.000000325 0.000001547 0.000001224 10 6 -0.000002732 0.000002218 0.000002435 11 6 -0.000002285 0.000001499 0.000001558 12 6 -0.000001455 -0.000000468 0.000000045 13 6 0.000000378 -0.000000045 -0.000000136 14 6 0.000000808 -0.000001255 -0.000001072 15 6 0.000002451 -0.000001007 -0.000001348 16 6 0.000000304 -0.000001557 -0.000001247 17 6 -0.000000481 -0.000002630 -0.000001769 18 6 -0.000000098 -0.000001538 -0.000001047 19 6 -0.000000261 0.000001058 0.000000854 20 6 -0.000000180 -0.000000837 -0.000000582 21 6 -0.000001015 -0.000001303 -0.000000732 22 6 -0.000001081 -0.000000647 -0.000000215 23 6 -0.000000273 0.000000406 0.000000358 24 6 0.000000508 0.000000891 0.000000415 25 6 0.000000559 0.000000277 0.000000071 26 6 0.000000539 0.000000409 -0.000000064 27 6 0.000001434 0.000001453 0.000000600 28 6 0.000001770 0.000001774 0.000000931 29 6 0.000001427 0.000001151 0.000000410 30 6 0.000000751 0.000000016 -0.000000180 31 6 0.000000274 -0.000000378 -0.000000218 32 1 -0.000002986 0.000002959 0.000002851 33 1 -0.000002046 0.000000862 0.000001182 34 1 0.000000557 0.000000528 0.000000221 35 1 0.000000436 -0.000001821 -0.000001505 36 1 -0.000000913 -0.000003305 -0.000002147 37 1 -0.000001614 -0.000002149 -0.000001123 38 1 -0.000001666 -0.000001041 -0.000000320 39 1 0.000001135 0.000001720 0.000000966 40 1 0.000001190 0.000000592 0.000000168 41 1 0.000001582 0.000002034 0.000000985 42 1 0.000001747 0.000001470 0.000000594 43 1 0.000000466 -0.000000550 -0.000000520 44 1 -0.000001777 -0.000000958 -0.000000326 45 1 -0.000001735 -0.000000674 -0.000000079 46 1 0.000002779 -0.000000300 -0.000000923 47 1 0.000002821 -0.000001791 -0.000001979 48 1 0.000002784 -0.000000771 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000072 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 56 DE= -2.46D-11 DEPred=-2.08D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00265 0.00320 0.00448 0.00852 Eigenvalues --- 0.01005 0.01151 0.01352 0.01506 0.01629 Eigenvalues --- 0.01824 0.01910 0.02056 0.02068 0.02093 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02435 Eigenvalues --- 0.02487 0.02509 0.03201 0.03326 0.04414 Eigenvalues --- 0.04508 0.04776 0.05240 0.05496 0.05533 Eigenvalues --- 0.05661 0.05980 0.06419 0.06593 0.07183 Eigenvalues --- 0.07342 0.08235 0.09056 0.09363 0.12651 Eigenvalues --- 0.14665 0.15479 0.15827 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16011 0.16041 0.16114 0.16743 0.18298 Eigenvalues --- 0.19348 0.20995 0.21120 0.22025 0.22171 Eigenvalues --- 0.22845 0.22939 0.23291 0.23510 0.23805 Eigenvalues --- 0.24097 0.24296 0.24732 0.24930 0.24972 Eigenvalues --- 0.25014 0.25121 0.25293 0.25882 0.26855 Eigenvalues --- 0.28455 0.28967 0.29549 0.30375 0.31368 Eigenvalues --- 0.32459 0.32863 0.33472 0.34423 0.34493 Eigenvalues --- 0.34620 0.34729 0.34893 0.35257 0.35312 Eigenvalues --- 0.35360 0.35384 0.35398 0.35438 0.35444 Eigenvalues --- 0.35671 0.35901 0.35977 0.36058 0.36436 Eigenvalues --- 0.39275 0.41081 0.41360 0.41773 0.42318 Eigenvalues --- 0.42939 0.44127 0.45382 0.46214 0.46549 Eigenvalues --- 0.46688 0.46907 0.46947 0.47234 0.47704 Eigenvalues --- 0.47837 0.47963 0.48707 0.51077 0.51600 Eigenvalues --- 0.52607 0.53129 0.54293 0.55545 0.58962 Eigenvalues --- 0.63879 0.65073 1.26073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.39694473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27767908D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14824 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.651946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972918 6.691894 2 9 0 -2.042502 10.785542 2.824366 3 9 0 2.437562 9.519141 0.032421 4 8 0 1.047528 8.397429 4.476821 5 7 0 1.088603 11.135388 5.110540 6 7 0 2.078628 10.843470 5.978901 7 7 0 2.756044 12.416633 4.498234 8 7 0 -0.525808 7.362370 6.471546 9 7 0 3.815693 4.289729 11.927145 10 6 0 3.051710 11.639120 5.571739 11 6 0 1.512225 12.064746 4.232920 12 6 0 -0.149032 10.399701 5.133792 13 6 0 -0.089732 9.166107 4.189698 14 6 0 -1.387734 8.311798 4.361174 15 6 0 -1.367138 7.088602 3.437488 16 6 0 -1.515313 7.866028 5.789414 17 6 0 -2.201010 7.294504 8.052838 18 6 0 -0.885712 7.039721 7.759749 19 6 0 3.020124 4.760517 11.221755 20 6 0 0.115655 6.462882 8.663408 21 6 0 -0.086646 6.433766 10.050956 22 6 0 0.860688 5.874088 10.893468 23 6 0 2.039611 5.337476 10.355799 24 6 0 2.257451 5.370811 8.971699 25 6 0 1.301091 5.929632 8.137429 26 6 0 0.045830 9.650211 2.755025 27 6 0 1.187294 9.343380 2.014960 28 6 0 1.327452 9.829057 0.722527 29 6 0 0.361939 10.624948 0.121473 30 6 0 -0.782146 10.938170 0.849589 31 6 0 -0.919450 10.450134 2.139855 32 1 0 4.009144 11.663314 6.073726 33 1 0 0.888001 12.447578 3.438008 34 1 0 0.883799 7.976152 5.342368 35 1 0 -2.247594 8.940678 4.114299 36 1 0 -2.738603 7.100013 8.970174 37 1 0 -0.983339 6.870306 10.480070 38 1 0 0.701978 5.856562 11.966866 39 1 0 3.172392 4.956707 8.560380 40 1 0 1.461704 5.952104 7.064899 41 1 0 1.964096 8.734179 2.460249 42 1 0 0.507698 10.988515 -0.889985 43 1 0 -1.569457 11.556181 0.430752 44 1 0 -0.968714 11.062314 4.851977 45 1 0 -0.299204 10.072561 6.164123 46 1 0 -0.480888 6.483535 3.640662 47 1 0 -2.257132 6.472960 3.592363 48 1 0 -1.339854 7.401341 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876304 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240516 4.789898 0.000000 5 N 5.402614 3.892661 5.497203 2.810641 0.000000 6 N 5.873944 5.190199 6.102730 3.050004 1.348857 7 N 7.592634 5.337447 5.332952 4.367320 2.190175 8 N 2.554329 5.226892 7.409154 2.743294 4.323693 9 N 9.347558 12.624366 13.066386 8.946690 10.038235 10 C 7.160592 5.850440 5.962846 3.965369 2.078518 11 C 6.566301 4.031932 4.998054 3.704678 1.346617 12 C 4.052633 3.011238 5.787041 2.423316 1.439971 13 C 4.016561 2.880975 4.877991 1.402378 2.472750 14 C 2.852113 2.984947 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654886 2.936641 5.020582 16 C 1.737580 4.194401 7.176418 2.928044 4.234378 17 C 1.716066 6.288831 9.528507 4.955537 5.850732 18 C 2.542776 6.302964 8.769451 4.044552 5.262197 19 C 8.187576 11.508574 12.173129 7.912800 9.039729 20 C 3.981365 7.578750 9.445947 4.705143 5.949942 21 C 4.703010 8.659500 10.782495 6.017749 6.920561 22 C 6.077384 9.882374 11.564398 6.897501 7.821476 23 C 6.762400 10.152220 11.145260 6.701487 7.876099 24 C 6.290489 9.251952 9.856560 5.552320 7.035986 25 C 4.973134 7.936506 8.936851 4.422032 6.025538 26 C 5.250403 2.378007 3.626311 2.353177 2.973479 27 C 6.422947 3.628575 2.350430 2.641045 3.578218 28 C 7.600877 4.085240 1.343368 4.027734 4.584562 29 C 7.841007 3.621155 2.353497 4.939730 5.067483 30 C 6.915756 2.347666 3.612191 4.791648 4.657715 31 C 5.583093 1.357314 4.071554 3.680219 3.650592 32 H 7.942118 6.924684 6.600358 4.689059 3.120255 33 H 6.760035 3.424437 4.751306 4.184290 2.135287 34 H 4.108079 4.774541 5.743738 0.976449 3.174344 35 H 2.853261 2.260424 6.240755 3.359221 4.115757 36 H 2.453349 7.199905 10.607935 6.017333 6.769677 37 H 4.429221 8.663759 11.308062 6.518859 7.163499 38 H 6.780964 10.743013 12.603877 7.916829 8.661679 39 H 7.116277 9.699088 9.699580 5.747092 7.376969 40 H 4.908821 7.322821 7.945552 3.584593 5.552041 41 H 6.564431 4.515916 2.595127 2.240549 3.681892 42 H 8.880126 4.510113 2.595046 5.983958 6.030367 43 H 7.353743 2.558719 4.512693 5.761684 5.398404 44 H 4.128041 2.311024 6.100182 3.362675 2.074789 45 H 3.458513 3.834242 6.737502 2.732534 2.040991 46 H 4.225580 4.648898 5.545417 2.588090 5.124801 47 H 3.521835 4.385687 6.632688 3.925127 5.936079 48 H 4.644707 3.483512 4.930926 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375368 6.341143 0.000000 9 N 9.019452 11.061561 7.619272 0.000000 10 C 1.321260 1.358072 5.647910 9.746199 0.000000 11 C 2.204717 1.319584 5.592617 11.178459 2.084132 12 C 2.423553 3.593246 3.340199 9.959942 3.460160 13 C 3.273619 4.331230 2.941166 9.944821 4.230188 14 C 4.587164 5.834325 2.469414 10.024800 5.678486 15 C 5.694833 6.820098 3.160427 10.332943 6.692419 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933943 7.965162 2.304645 7.761420 7.254145 18 C 5.140743 7.267122 1.375899 6.858050 6.437791 19 C 8.085558 10.192723 6.473620 1.162818 8.901621 20 C 5.499945 7.730943 2.454549 5.391183 6.706137 21 C 6.380872 8.643397 3.723888 4.831690 7.550389 22 C 7.094442 9.343249 4.867315 3.508666 8.145979 23 C 7.033827 9.216226 5.076317 2.592560 7.976358 24 C 6.240098 8.360867 4.238349 3.511626 7.175115 25 C 5.423063 7.579038 2.857528 4.834713 6.499669 26 C 3.993685 4.247014 4.401536 11.272729 4.574381 27 C 4.331001 4.251177 5.169166 11.432378 4.625705 28 C 5.405809 4.795038 6.524595 12.744369 5.455662 29 C 6.107720 5.300746 7.194160 13.836087 6.161884 30 C 5.873912 5.293133 6.667718 13.713283 6.122785 31 C 4.886867 4.789397 5.334116 12.496528 5.381601 32 H 2.099530 2.149402 6.262760 9.416458 1.081321 33 H 3.232166 2.148167 6.087738 12.132078 3.144527 34 H 3.170852 4.892416 1.907555 8.095987 4.262603 35 H 5.080704 6.104593 3.318466 10.928647 6.122772 36 H 6.794623 8.857530 3.347899 7.720115 8.104355 37 H 6.739599 8.973689 4.064447 5.637740 7.944490 38 H 7.913289 10.150576 5.828676 3.485938 8.936267 39 H 6.520302 8.504403 4.881304 3.491962 7.321283 40 H 5.048312 7.074831 2.508211 5.652096 6.090961 41 H 4.104039 4.282642 4.916502 10.620907 4.393513 42 H 7.047727 6.010614 8.270986 14.835611 6.974895 43 H 6.678207 5.999562 7.427547 14.627652 6.913162 44 H 3.256401 3.979088 4.063096 10.900296 4.124873 45 H 2.506530 4.195760 2.736968 9.142535 3.746151 46 H 5.570235 6.812842 2.964503 9.588493 6.541282 47 H 6.602707 7.828140 3.475374 10.541076 7.667525 48 H 6.034202 6.809735 4.161721 11.278796 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952298 2.506307 1.501619 2.481513 17 C 7.150881 4.730084 4.783748 3.914677 4.694593 18 C 6.590865 4.327565 4.230882 3.663403 4.349265 19 C 10.221024 8.882975 8.861729 8.894290 9.233790 20 C 7.277397 5.294034 5.231031 4.918119 5.468130 21 C 8.253112 6.317518 6.466841 6.131350 6.768045 22 C 9.116559 7.394226 7.528693 7.325893 7.875907 23 C 9.111747 7.595106 7.563948 7.518565 7.907934 24 C 8.235299 6.768340 6.540724 6.572193 6.834907 25 C 7.275259 5.577294 5.290911 5.211967 5.527396 26 C 3.188177 2.501648 1.520204 2.534988 3.004010 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165970 4.686673 3.803839 4.786863 4.705520 29 C 4.505571 5.043329 4.345421 5.136836 5.146980 30 C 4.240312 4.364079 3.843954 4.426714 4.675319 31 C 3.591788 3.091884 2.557150 3.118658 3.631002 32 H 3.127990 4.446416 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505575 4.809977 5.814145 34 H 4.282802 2.642694 1.921562 2.497051 3.079453 35 H 4.889796 2.751740 2.170915 1.093524 2.159505 36 H 8.072154 5.684333 5.842791 4.953398 5.700146 37 H 8.499231 6.460293 6.755591 6.299392 7.056410 38 H 9.950476 8.249560 8.489065 8.260850 8.862814 39 H 8.485710 7.238753 6.889365 7.048739 7.169124 40 H 6.736991 5.109282 4.582962 4.582312 4.738363 41 H 3.799898 3.793034 2.719515 3.876427 3.841880 42 H 5.330244 6.088012 5.429666 6.191296 6.119751 43 H 4.920558 5.047142 4.693796 5.099731 5.388939 44 H 2.746482 1.091034 2.192447 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745143 4.180794 46 H 5.955937 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715865 3.508201 2.174453 1.093202 48 H 5.768585 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720987 10.219641 6.713638 27 C 4.871669 7.220420 6.527388 10.446385 7.324448 28 C 6.132548 8.521002 7.886760 11.780875 8.709603 29 C 6.577330 8.975919 8.529581 12.832527 9.505162 30 C 5.863230 8.196114 7.934668 12.657112 9.049311 31 C 4.511312 6.823765 6.573832 11.418095 7.715333 32 H 6.709682 7.846617 6.941174 8.667696 6.993583 33 H 5.682924 7.575805 7.146218 11.145563 7.982350 34 H 2.442891 4.162612 3.138758 7.033590 3.729523 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893191 7.120241 6.251183 9.678284 6.859643 42 H 7.645709 10.047731 9.610019 13.848989 10.578392 43 H 6.506568 8.755396 8.635979 13.553267 9.826389 44 H 3.375470 5.095140 4.964200 9.808035 6.071049 45 H 2.547178 3.860274 3.476800 8.050801 4.410025 46 H 2.756530 4.804559 4.176135 8.526362 5.058090 47 H 2.705174 4.535849 4.423699 9.433425 5.598724 48 H 3.435112 5.728540 5.400638 10.196869 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963627 7.864577 6.662482 27 C 8.640949 9.537849 9.292110 8.082249 7.010795 28 C 10.027325 10.922806 10.652765 9.422829 8.377767 29 C 10.787116 11.783688 11.641021 10.465440 9.337213 30 C 10.268327 11.367645 11.388509 10.305499 9.085040 31 C 8.911245 10.036675 10.119143 9.086601 7.831771 32 H 7.742223 8.164424 7.888690 7.145787 6.668398 33 H 8.991493 9.939588 9.986771 9.087231 8.046044 34 H 5.048913 5.935818 5.782129 4.674053 3.489233 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192452 8.973117 8.595523 7.334663 6.366745 42 H 11.866051 12.850360 12.678669 11.483599 10.378631 43 H 10.999372 12.151553 12.255784 11.218369 9.964486 44 H 7.016472 8.170925 8.492105 7.731329 6.503125 45 H 5.328553 6.429560 6.742495 6.043627 4.859912 46 H 6.422598 7.400977 7.263569 6.095622 4.868590 47 H 6.813660 7.961507 8.092922 7.108688 5.797739 48 H 7.822455 8.914988 8.895384 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547452 5.460632 6.260296 7.057593 7.125581 33 H 3.000164 3.427927 3.797842 3.820749 3.430396 34 H 3.193588 3.610133 4.997300 5.877601 5.633293 35 H 2.758777 4.045720 5.007423 5.058566 4.098273 36 H 7.272183 8.295804 9.591880 10.016887 9.192555 37 H 8.274261 9.082171 10.454837 11.099894 10.456298 38 H 9.984004 10.556224 11.941822 12.773663 12.313376 39 H 8.093610 8.125640 9.411458 10.547168 10.529605 40 H 5.852838 6.089165 7.434680 8.441334 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406180 46 H 3.330108 3.688422 4.793550 5.499668 5.265418 47 H 4.012442 4.753060 5.687582 6.012123 5.443941 48 H 2.666549 3.209198 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888540 4.860067 0.000000 35 H 2.817952 7.099216 4.752649 3.499154 0.000000 36 H 7.822141 8.645531 8.506090 5.200999 5.216192 37 H 9.076257 8.204491 9.175975 5.577194 6.812329 38 H 10.968140 8.909816 10.780423 6.957708 8.937257 39 H 9.388506 7.201540 9.357900 4.970947 8.063244 40 H 7.082247 6.331650 7.461545 2.719901 5.603258 41 H 3.370755 5.081266 3.987897 3.169898 4.529553 42 H 3.392128 7.823602 4.583123 6.932388 6.068618 43 H 2.137027 7.935706 3.984630 6.554315 4.568287 44 H 2.780792 5.160712 2.713975 3.632724 2.584771 45 H 4.089254 4.593531 3.805504 2.543562 3.046171 46 H 4.263645 7.273947 6.122478 2.643119 3.063190 47 H 4.440392 8.506653 6.753647 3.897120 2.522328 48 H 3.087823 7.768080 5.614742 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745223 10.012462 7.276048 5.403253 42 H 11.085199 12.184457 13.844613 11.523571 9.463389 43 H 9.702890 11.103593 13.066255 11.494740 9.198126 44 H 5.982631 7.017733 8.972888 8.257085 6.076035 45 H 4.760318 5.417553 7.242158 6.630686 4.570598 46 H 5.820741 6.868738 8.433146 6.315163 3.972591 47 H 5.435610 7.015764 8.903290 7.513983 5.114639 48 H 6.733549 8.114913 9.912823 8.025286 5.639142 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929196 4.489102 0.000000 45 H 4.542298 7.158945 6.056915 1.774706 0.000000 46 H 3.526574 6.465208 6.100840 4.761352 4.391125 47 H 4.920728 6.937288 6.025597 4.930397 4.837826 48 H 3.563345 5.200213 4.599527 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921139044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377399190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1390 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000273 -0.000003119 -0.000002108 2 9 -0.000000466 -0.000001344 -0.000001042 3 9 0.000002380 0.000002893 0.000001499 4 8 0.000000710 0.000000952 0.000000097 5 7 -0.000002018 0.000000718 0.000001173 6 7 -0.000002318 0.000001230 0.000001422 7 7 -0.000002691 0.000002360 0.000002445 8 7 0.000000444 -0.000000893 -0.000000804 9 7 -0.000000317 0.000001582 0.000001221 10 6 -0.000002680 0.000002322 0.000002113 11 6 -0.000002062 0.000001076 0.000001306 12 6 -0.000001319 -0.000000172 0.000000184 13 6 0.000000139 -0.000000140 -0.000000102 14 6 0.000000784 -0.000001192 -0.000001114 15 6 0.000002393 -0.000001033 -0.000001300 16 6 0.000000346 -0.000001622 -0.000001266 17 6 -0.000000580 -0.000002673 -0.000001764 18 6 -0.000000197 -0.000001481 -0.000001016 19 6 -0.000000375 0.000001089 0.000000770 20 6 -0.000000219 -0.000000853 -0.000000540 21 6 -0.000001005 -0.000001299 -0.000000610 22 6 -0.000001018 -0.000000715 -0.000000220 23 6 -0.000000233 0.000000401 0.000000380 24 6 0.000000594 0.000000855 0.000000571 25 6 0.000000592 0.000000236 0.000000007 26 6 0.000000800 0.000000263 0.000000179 27 6 0.000001301 0.000001423 0.000000760 28 6 0.000001800 0.000001827 0.000000768 29 6 0.000001414 0.000001109 0.000000523 30 6 0.000000723 0.000000033 -0.000000178 31 6 0.000000505 -0.000000369 -0.000000473 32 1 -0.000003033 0.000002936 0.000002851 33 1 -0.000002107 0.000000878 0.000001120 34 1 0.000000494 0.000000436 0.000000280 35 1 0.000000487 -0.000001959 -0.000001406 36 1 -0.000000913 -0.000003294 -0.000002139 37 1 -0.000001629 -0.000002145 -0.000001144 38 1 -0.000001672 -0.000001039 -0.000000348 39 1 0.000001124 0.000001753 0.000000954 40 1 0.000001199 0.000000625 0.000000109 41 1 0.000001666 0.000001934 0.000001058 42 1 0.000001746 0.000001454 0.000000626 43 1 0.000000491 -0.000000554 -0.000000509 44 1 -0.000001729 -0.000000986 -0.000000189 45 1 -0.000001722 -0.000000680 -0.000000038 46 1 0.000002817 -0.000000314 -0.000000904 47 1 0.000002854 -0.000001765 -0.000001980 48 1 0.000002773 -0.000000748 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000070 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 57 DE= -4.73D-11 DEPred=-9.65D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00275 0.00322 0.00421 0.00851 Eigenvalues --- 0.01004 0.01158 0.01350 0.01493 0.01629 Eigenvalues --- 0.01824 0.01909 0.02055 0.02068 0.02090 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02434 Eigenvalues --- 0.02487 0.02513 0.03211 0.03329 0.04508 Eigenvalues --- 0.04559 0.04782 0.05237 0.05493 0.05528 Eigenvalues --- 0.05661 0.05985 0.06311 0.06561 0.07231 Eigenvalues --- 0.07310 0.08234 0.09055 0.09353 0.12643 Eigenvalues --- 0.14675 0.15476 0.15825 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16011 0.16042 0.16113 0.16752 0.18311 Eigenvalues --- 0.19321 0.20983 0.21125 0.22025 0.22169 Eigenvalues --- 0.22883 0.22933 0.23273 0.23516 0.23804 Eigenvalues --- 0.24115 0.24315 0.24735 0.24932 0.24975 Eigenvalues --- 0.25013 0.25120 0.25297 0.25882 0.26803 Eigenvalues --- 0.28458 0.28960 0.29557 0.30365 0.31331 Eigenvalues --- 0.32470 0.32760 0.33463 0.34427 0.34492 Eigenvalues --- 0.34634 0.34731 0.34896 0.35262 0.35324 Eigenvalues --- 0.35360 0.35386 0.35398 0.35437 0.35441 Eigenvalues --- 0.35673 0.35901 0.35977 0.36038 0.36432 Eigenvalues --- 0.39313 0.41094 0.41394 0.41782 0.42316 Eigenvalues --- 0.42937 0.44080 0.45382 0.46239 0.46518 Eigenvalues --- 0.46682 0.46907 0.46951 0.47222 0.47709 Eigenvalues --- 0.47836 0.47964 0.48703 0.51058 0.51644 Eigenvalues --- 0.52614 0.53144 0.54284 0.55542 0.58963 Eigenvalues --- 0.63870 0.64941 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.09917339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43101198D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87072 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23318 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.311689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972882 6.691884 2 9 0 -2.042499 10.785558 2.824370 3 9 0 2.437556 9.519133 0.032421 4 8 0 1.047520 8.397420 4.476814 5 7 0 1.088615 11.135375 5.110542 6 7 0 2.078642 10.843447 5.978897 7 7 0 2.756059 12.416614 4.498234 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815708 4.289774 11.927154 10 6 0 3.051726 11.639094 5.571734 11 6 0 1.512238 12.064733 4.232924 12 6 0 -0.149025 10.399696 5.133798 13 6 0 -0.089736 9.166105 4.189699 14 6 0 -1.387742 8.311802 4.361174 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866023 5.789412 17 6 0 -2.201022 7.294470 8.052828 18 6 0 -0.885718 7.039710 7.759745 19 6 0 3.020135 4.760551 11.221762 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086656 6.433756 10.050953 22 6 0 0.860682 5.874088 10.893468 23 6 0 2.039617 5.337498 10.355803 24 6 0 2.257464 5.370843 8.971705 25 6 0 1.301100 5.929653 8.137432 26 6 0 0.045826 9.650213 2.755026 27 6 0 1.187288 9.343376 2.014961 28 6 0 1.327449 9.829055 0.722529 29 6 0 0.361942 10.624954 0.121477 30 6 0 -0.782142 10.938182 0.849594 31 6 0 -0.919448 10.450144 2.139858 32 1 0 4.009163 11.663279 6.073717 33 1 0 0.888012 12.447573 3.438016 34 1 0 0.883794 7.976145 5.342362 35 1 0 -2.247600 8.940687 4.114306 36 1 0 -2.738617 7.099964 8.970159 37 1 0 -0.983358 6.870280 10.480065 38 1 0 0.701966 5.856555 11.966865 39 1 0 3.172415 4.956756 8.560388 40 1 0 1.461719 5.952133 7.064902 41 1 0 1.964086 8.734169 2.460248 42 1 0 0.507703 10.988523 -0.889980 43 1 0 -1.569448 11.556200 0.430758 44 1 0 -0.968705 11.062315 4.851990 45 1 0 -0.299194 10.072553 6.164128 46 1 0 -0.480907 6.483539 3.640648 47 1 0 -2.257151 6.472971 3.592358 48 1 0 -1.339877 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789892 0.000000 5 N 5.402644 3.892664 5.497199 2.810640 0.000000 6 N 5.873974 5.190202 6.102720 3.050002 1.348857 7 N 7.592663 5.337446 5.332947 4.367320 2.190175 8 N 2.554329 5.226894 7.409149 2.743292 4.323683 9 N 9.347558 12.624361 13.066375 8.946686 10.038201 10 C 7.160622 5.850441 5.962837 3.965368 2.078518 11 C 6.566329 4.031931 4.998051 3.704677 1.346617 12 C 4.052660 3.011244 5.787040 2.423316 1.439971 13 C 4.016571 2.880978 4.877990 1.402378 2.472749 14 C 2.852112 2.984953 5.901581 2.439509 3.829681 15 C 3.745289 3.807809 5.654883 2.936640 5.020582 16 C 1.737581 4.194410 7.176416 2.928045 4.234383 17 C 1.716066 6.288847 9.528508 4.955543 5.850752 18 C 2.542776 6.302971 8.769448 4.044555 5.262198 19 C 8.187575 11.508569 12.173120 7.912796 9.039699 20 C 3.981365 7.578753 9.445942 4.705143 5.949932 21 C 4.703010 8.659504 10.782494 6.017754 6.920559 22 C 6.077383 9.882376 11.564395 6.897504 7.821465 23 C 6.762400 10.152217 11.145252 6.701484 7.876074 24 C 6.290490 9.251948 9.856548 5.552312 7.035951 25 C 4.973135 7.936504 8.936839 4.422024 6.025508 26 C 5.250413 2.378007 3.626311 2.353175 2.973478 27 C 6.422951 3.628575 2.350430 2.641039 3.578215 28 C 7.600883 4.085240 1.343368 4.027729 4.584559 29 C 7.841017 3.621154 2.353497 4.939726 5.067480 30 C 6.915770 2.347666 3.612191 4.791645 4.657714 31 C 5.583108 1.357314 4.071554 3.680218 3.650592 32 H 7.942148 6.924685 6.600346 4.689058 3.120255 33 H 6.760061 3.424434 4.751307 4.184290 2.135286 34 H 4.108086 4.774544 5.743732 0.976449 3.174338 35 H 2.853263 2.260431 6.240759 3.359221 4.115758 36 H 2.453349 7.199924 10.607936 6.017340 6.769703 37 H 4.429220 8.663766 11.308065 6.518868 7.163510 38 H 6.780964 10.743016 12.603877 7.916835 8.661674 39 H 7.116278 9.699081 9.699563 5.747079 7.376923 40 H 4.908822 7.322818 7.945536 3.584577 5.552002 41 H 6.564432 4.515917 2.595127 2.240543 3.681888 42 H 8.880136 4.510113 2.595046 5.983953 6.030364 43 H 7.353759 2.558719 4.512692 5.761682 5.398404 44 H 4.128070 2.311032 6.100185 3.362675 2.074789 45 H 3.458547 3.834250 6.737499 2.732533 2.040991 46 H 4.225565 4.648897 5.545408 2.588089 5.124799 47 H 3.521809 4.385691 6.632686 3.925126 5.936079 48 H 4.644693 3.483509 4.930926 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375356 6.341133 0.000000 9 N 9.019412 11.061521 7.619273 0.000000 10 C 1.321260 1.358072 5.647899 9.746155 0.000000 11 C 2.204717 1.319584 5.592607 11.178423 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273617 4.331230 2.941162 9.944813 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820097 3.160437 10.332962 6.692418 16 C 4.670922 6.373358 1.303110 8.881513 5.928014 17 C 5.933966 7.965184 2.304646 7.761420 7.254168 18 C 5.140745 7.267124 1.375900 6.858050 6.437794 19 C 8.085522 10.192687 6.473621 1.162818 8.901582 20 C 5.499934 7.730934 2.454549 5.391183 6.706127 21 C 6.380873 8.643397 3.723888 4.831690 7.550390 22 C 7.094432 9.343239 4.867315 3.508665 8.145970 23 C 7.033797 9.216197 5.076317 2.592560 7.976327 24 C 6.240053 8.360827 4.238350 3.511626 7.175069 25 C 5.423026 7.579006 2.857529 4.834713 6.499632 26 C 3.993681 4.247012 4.401533 11.272721 4.574377 27 C 4.330994 4.251174 5.169162 11.432369 4.625698 28 C 5.405801 4.795033 6.524592 12.744360 5.455654 29 C 6.107714 5.300740 7.194159 13.836077 6.161876 30 C 5.873909 5.293128 6.667718 13.713275 6.122780 31 C 4.886865 4.789394 5.334116 12.496520 5.381598 32 H 2.099530 2.149401 6.262750 9.416408 1.081321 33 H 3.232165 2.148167 6.087729 12.132046 3.144527 34 H 3.170845 4.892412 1.907553 8.095983 4.262597 35 H 5.080704 6.104594 3.318465 10.928645 6.122773 36 H 6.794652 8.857559 3.347899 7.720115 8.104386 37 H 6.739615 8.973704 4.064446 5.637740 7.944508 38 H 7.913286 10.150573 5.828675 3.485938 8.936265 39 H 6.520242 8.504347 4.881305 3.491962 7.321220 40 H 5.048263 7.074788 2.508213 5.652096 6.090911 41 H 4.104031 4.282641 4.916496 10.620898 4.393506 42 H 7.047720 6.010607 8.270984 14.835601 6.974887 43 H 6.678205 5.999557 7.427548 14.627644 6.913158 44 H 3.256401 3.979088 4.063087 10.900269 4.124873 45 H 2.506530 4.195760 2.736955 9.142506 3.746151 46 H 5.570233 6.812840 2.964517 9.588519 6.541279 47 H 6.602706 7.828140 3.475385 10.541100 7.667524 48 H 6.034201 6.809734 4.161730 11.278816 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547679 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730101 4.783755 3.914677 4.694586 18 C 6.590866 4.327565 4.230883 3.663404 4.349269 19 C 10.220993 8.882952 8.861722 8.894292 9.233808 20 C 7.277387 5.294025 5.231029 4.918120 5.468140 21 C 8.253110 6.317514 6.466842 6.131351 6.768052 22 C 9.116549 7.394217 7.528692 7.325894 7.875917 23 C 9.111722 7.595087 7.563942 7.518567 7.907950 24 C 8.235264 6.768314 6.540714 6.572196 6.834927 25 C 7.275230 5.577272 5.290902 5.211970 5.527414 26 C 3.188174 2.501648 1.520204 2.534989 3.004009 27 C 3.525725 3.553687 2.528181 3.633131 3.692251 28 C 4.165967 4.686673 3.803838 4.786863 4.705518 29 C 4.505568 5.043331 4.345421 5.136837 5.146979 30 C 4.240309 4.364082 3.843954 4.426717 4.675319 31 C 3.591785 3.091888 2.557151 3.118661 3.631001 32 H 3.127989 4.446416 5.156198 6.579649 7.535392 33 H 1.080788 2.853931 3.505574 4.809976 5.814143 34 H 4.282797 2.642690 1.921561 2.497052 3.079458 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072180 5.684354 5.842800 4.953398 5.700136 37 H 8.499242 6.460299 6.755596 6.299392 7.056412 38 H 9.950471 8.249553 8.489066 8.260851 8.862823 39 H 8.485663 7.238721 6.889352 7.048742 7.169148 40 H 6.736953 5.109254 4.582949 4.582316 4.738386 41 H 3.799896 3.793032 2.719514 3.876424 3.841877 42 H 5.330240 6.088013 5.429666 6.191298 6.119749 43 H 4.920554 5.047146 4.693797 5.099735 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745145 4.180796 46 H 5.955933 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219634 6.713636 27 C 4.871668 7.220423 6.527387 10.446377 7.324444 28 C 6.132548 8.521005 7.886759 11.780867 8.709599 29 C 6.577333 8.975925 8.529582 12.832519 9.505160 30 C 5.863235 8.196124 7.934671 12.657105 9.049310 31 C 4.511318 6.823776 6.573836 11.418089 7.715333 32 H 6.709686 7.846641 6.941177 8.667653 6.993572 33 H 5.682927 7.575823 7.146218 11.145535 7.982341 34 H 2.442893 4.162619 3.138761 7.033587 3.729523 35 H 2.120641 4.268976 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893187 7.120240 6.251180 9.678275 6.859638 42 H 7.645712 10.047738 9.610020 13.848980 10.578390 43 H 6.506574 8.755408 8.635984 13.553260 9.826390 44 H 3.375474 5.095157 4.964199 9.808010 6.071039 45 H 2.547184 3.860296 3.476800 8.050774 4.410013 46 H 2.756531 4.804554 4.176142 8.526387 5.058104 47 H 2.705172 4.535835 4.423702 9.433447 5.598735 48 H 3.435112 5.728534 5.400642 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963622 7.864568 6.662474 27 C 8.640949 9.537847 9.292103 8.082239 7.010785 28 C 10.027325 10.922804 10.652758 9.422818 8.377758 29 C 10.787117 11.783687 11.641015 10.465430 9.337206 30 C 10.268329 11.367644 11.388503 10.305492 9.085034 31 C 8.911248 10.036675 10.119138 9.086594 7.831766 32 H 7.742225 8.164415 7.888655 7.145735 6.668358 33 H 8.991491 9.939578 9.986748 9.087200 8.046019 34 H 5.048917 5.935820 5.782126 4.674045 3.489225 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973114 8.595515 7.334651 6.366732 42 H 11.866052 12.850358 12.678663 11.483589 10.378623 43 H 10.999375 12.151552 12.255779 11.218362 9.964481 44 H 7.016465 8.170913 8.492084 7.731304 6.503104 45 H 5.328548 6.429547 6.742472 6.043597 4.859886 46 H 6.422611 7.400993 7.263592 6.095649 4.868615 47 H 6.813665 7.961517 8.092942 7.108713 5.797762 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547448 5.460625 6.260286 7.057585 7.125576 33 H 3.000162 3.427928 3.797843 3.820749 3.430394 34 H 3.193587 3.610129 4.997296 5.877598 5.633292 35 H 2.758780 4.045722 5.007427 5.058572 4.098280 36 H 7.272191 8.295807 9.591884 10.016895 9.192567 37 H 8.274265 9.082175 10.454841 11.099899 10.456304 38 H 9.984004 10.556224 11.941821 12.773664 12.313377 39 H 8.093597 8.125625 9.411442 10.547154 10.529593 40 H 5.852827 6.089150 7.434666 8.441323 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406184 46 H 3.330104 3.688414 4.793542 5.499661 5.265413 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421693 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888534 4.860063 0.000000 35 H 2.817958 7.099216 4.752649 3.499155 0.000000 36 H 7.822153 8.645563 8.506113 5.201006 5.216192 37 H 9.076263 8.204511 9.175983 5.577202 6.812325 38 H 10.968141 8.909815 10.780417 6.957713 8.937253 39 H 9.388496 7.201467 9.357859 4.970934 8.063244 40 H 7.082240 6.331596 7.461513 2.719884 5.603260 41 H 3.370755 5.081258 3.987898 3.169892 4.529554 42 H 3.392128 7.823592 4.583122 6.932384 6.068624 43 H 2.137027 7.935700 3.984627 6.554314 4.568295 44 H 2.780798 5.160711 2.713975 3.632720 2.584773 45 H 4.089258 4.593530 3.805504 2.543557 3.046173 46 H 4.263641 7.273944 6.122474 2.643126 3.063190 47 H 4.440394 8.506652 6.753646 3.897125 2.522329 48 H 3.087821 7.768079 5.614739 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745226 10.012462 7.276031 5.403234 42 H 11.085207 12.184462 13.844613 11.523557 9.463378 43 H 9.702904 11.103599 13.066256 11.494729 9.198120 44 H 5.982652 7.017734 8.972878 8.257054 6.076010 45 H 4.760344 5.417559 7.242149 6.630649 4.570566 46 H 5.820732 6.868744 8.433161 6.315194 3.972620 47 H 5.435593 7.015761 8.903298 7.514015 5.114669 48 H 6.733540 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929202 4.489109 0.000000 45 H 4.542294 7.158947 6.056920 1.774706 0.000000 46 H 3.526566 6.465200 6.100836 4.761353 4.391126 47 H 4.920725 6.937289 6.025600 4.930399 4.837828 48 H 3.563347 5.200212 4.599524 4.427169 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921840756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378100947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3583 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000204 -0.000003025 -0.000002116 2 9 -0.000000208 -0.000001527 -0.000000869 3 9 0.000002420 0.000002894 0.000001463 4 8 0.000000704 0.000000701 0.000000600 5 7 -0.000001949 0.000000642 0.000000844 6 7 -0.000002200 0.000001410 0.000001636 7 7 -0.000002736 0.000002062 0.000002141 8 7 0.000000388 -0.000000985 -0.000000805 9 7 -0.000000311 0.000001550 0.000001234 10 6 -0.000002672 0.000002281 0.000002352 11 6 -0.000002253 0.000001476 0.000001533 12 6 -0.000001398 -0.000000446 0.000000023 13 6 0.000000309 -0.000000097 -0.000000153 14 6 0.000000819 -0.000001234 -0.000001060 15 6 0.000002413 -0.000000997 -0.000001338 16 6 0.000000252 -0.000001539 -0.000001260 17 6 -0.000000537 -0.000002606 -0.000001804 18 6 -0.000000145 -0.000001532 -0.000000959 19 6 -0.000000477 0.000001176 0.000000666 20 6 -0.000000158 -0.000000842 -0.000000576 21 6 -0.000000985 -0.000001324 -0.000000656 22 6 -0.000000917 -0.000000726 -0.000000285 23 6 -0.000000217 0.000000373 0.000000403 24 6 0.000000498 0.000000879 0.000000622 25 6 0.000000629 0.000000235 0.000000077 26 6 0.000000567 0.000000381 -0.000000032 27 6 0.000001414 0.000001452 0.000000622 28 6 0.000001779 0.000001777 0.000000920 29 6 0.000001448 0.000001149 0.000000410 30 6 0.000000739 0.000000024 -0.000000183 31 6 0.000000308 -0.000000397 -0.000000240 32 1 -0.000002996 0.000002952 0.000002858 33 1 -0.000002063 0.000000867 0.000001167 34 1 0.000000550 0.000000508 0.000000228 35 1 0.000000448 -0.000001843 -0.000001496 36 1 -0.000000905 -0.000003300 -0.000002135 37 1 -0.000001631 -0.000002134 -0.000001131 38 1 -0.000001679 -0.000001027 -0.000000362 39 1 0.000001088 0.000001738 0.000000957 40 1 0.000001179 0.000000599 0.000000143 41 1 0.000001591 0.000002028 0.000000992 42 1 0.000001743 0.000001468 0.000000597 43 1 0.000000462 -0.000000551 -0.000000521 44 1 -0.000001803 -0.000000945 -0.000000320 45 1 -0.000001732 -0.000000682 -0.000000054 46 1 0.000002793 -0.000000305 -0.000000919 47 1 0.000002844 -0.000001782 -0.000001983 48 1 0.000002788 -0.000000775 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000065 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 58 DE= 3.91D-11 DEPred=-9.31D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00222 0.00265 0.00319 0.00451 0.00853 Eigenvalues --- 0.01006 0.01149 0.01353 0.01516 0.01629 Eigenvalues --- 0.01824 0.01910 0.02056 0.02068 0.02096 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02436 Eigenvalues --- 0.02487 0.02511 0.03207 0.03328 0.04477 Eigenvalues --- 0.04510 0.04777 0.05241 0.05497 0.05533 Eigenvalues --- 0.05661 0.05983 0.06427 0.06592 0.07191 Eigenvalues --- 0.07352 0.08236 0.09060 0.09365 0.12650 Eigenvalues --- 0.14677 0.15482 0.15828 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16011 0.16042 0.16115 0.16738 0.18310 Eigenvalues --- 0.19347 0.20999 0.21122 0.22025 0.22176 Eigenvalues --- 0.22845 0.22940 0.23300 0.23510 0.23805 Eigenvalues --- 0.24102 0.24297 0.24731 0.24921 0.24973 Eigenvalues --- 0.25013 0.25121 0.25296 0.25882 0.26857 Eigenvalues --- 0.28453 0.28979 0.29605 0.30381 0.31334 Eigenvalues --- 0.32481 0.32842 0.33471 0.34428 0.34493 Eigenvalues --- 0.34627 0.34725 0.34890 0.35260 0.35320 Eigenvalues --- 0.35360 0.35383 0.35398 0.35438 0.35444 Eigenvalues --- 0.35671 0.35901 0.35978 0.36049 0.36445 Eigenvalues --- 0.39308 0.41182 0.41384 0.41795 0.42318 Eigenvalues --- 0.42938 0.44124 0.45381 0.46167 0.46522 Eigenvalues --- 0.46698 0.46914 0.46955 0.47237 0.47708 Eigenvalues --- 0.47846 0.47971 0.48711 0.51109 0.51589 Eigenvalues --- 0.52616 0.53149 0.54287 0.55559 0.58967 Eigenvalues --- 0.63889 0.65026 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.53343054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21856793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87072 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.130886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996286 7.972928 6.691898 2 9 0 -2.042504 10.785538 2.824362 3 9 0 2.437566 9.519142 0.032424 4 8 0 1.047528 8.397432 4.476823 5 7 0 1.088599 11.135391 5.110540 6 7 0 2.078623 10.843476 5.978903 7 7 0 2.756039 12.416638 4.498234 8 7 0 -0.525809 7.362368 6.471546 9 7 0 3.815692 4.289719 11.927139 10 6 0 3.051704 11.639127 5.571741 11 6 0 1.512221 12.064748 4.232920 12 6 0 -0.149035 10.399702 5.133792 13 6 0 -0.089732 9.166107 4.189699 14 6 0 -1.387733 8.311797 4.361173 15 6 0 -1.367135 7.088599 3.437489 16 6 0 -1.515313 7.866029 5.789415 17 6 0 -2.201007 7.294514 8.052842 18 6 0 -0.885711 7.039724 7.759750 19 6 0 3.020123 4.760508 11.221751 20 6 0 0.115655 6.462882 8.663408 21 6 0 -0.086642 6.433770 10.050956 22 6 0 0.860692 5.874089 10.893468 23 6 0 2.039611 5.337470 10.355797 24 6 0 2.257447 5.370801 8.971696 25 6 0 1.301088 5.929625 8.137427 26 6 0 0.045830 9.650210 2.755025 27 6 0 1.187296 9.343381 2.014962 28 6 0 1.327455 9.829057 0.722529 29 6 0 0.361942 10.624946 0.121473 30 6 0 -0.782146 10.938166 0.849586 31 6 0 -0.919450 10.450131 2.139852 32 1 0 4.009137 11.663323 6.073730 33 1 0 0.887997 12.447578 3.438006 34 1 0 0.883798 7.976153 5.342368 35 1 0 -2.247594 8.940675 4.114297 36 1 0 -2.738599 7.100029 8.970179 37 1 0 -0.983332 6.870315 10.480072 38 1 0 0.701984 5.856566 11.966866 39 1 0 3.172385 4.956692 8.560375 40 1 0 1.461698 5.952094 7.064896 41 1 0 1.964099 8.734182 2.460253 42 1 0 0.507702 10.988512 -0.889985 43 1 0 -1.569456 11.556175 0.430747 44 1 0 -0.968718 11.062313 4.851976 45 1 0 -0.299207 10.072563 6.164122 46 1 0 -0.480884 6.483534 3.640665 47 1 0 -2.257127 6.472956 3.592364 48 1 0 -1.339849 7.401337 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876301 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789898 0.000000 5 N 5.402605 3.892662 5.497202 2.810641 0.000000 6 N 5.873935 5.190200 6.102730 3.050005 1.348857 7 N 7.592625 5.337448 5.332951 4.367320 2.190175 8 N 2.554329 5.226893 7.409153 2.743295 4.323696 9 N 9.347557 12.624369 13.066382 8.946689 10.038241 10 C 7.160583 5.850442 5.962846 3.965369 2.078519 11 C 6.566292 4.031933 4.998053 3.704677 1.346617 12 C 4.052624 3.011239 5.787040 2.423315 1.439971 13 C 4.016557 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901582 2.439510 3.829681 15 C 3.745310 3.807809 5.654887 2.936640 5.020583 16 C 1.737580 4.194401 7.176418 2.928044 4.234377 17 C 1.716066 6.288829 9.528506 4.955534 5.850725 18 C 2.542776 6.302964 8.769450 4.044551 5.262196 19 C 8.187575 11.508576 12.173126 7.912799 9.039735 20 C 3.981365 7.578751 9.445945 4.705142 5.949943 21 C 4.703011 8.659501 10.782492 6.017747 6.920559 22 C 6.077384 9.882376 11.564394 6.897499 7.821476 23 C 6.762400 10.152222 11.145257 6.701486 7.876104 24 C 6.290489 9.251955 9.856559 5.552322 7.035995 25 C 4.973134 7.936508 8.936850 4.422034 6.025545 26 C 5.250401 2.378007 3.626311 2.353177 2.973480 27 C 6.422945 3.628575 2.350430 2.641044 3.578218 28 C 7.600876 4.085240 1.343368 4.027733 4.584562 29 C 7.841006 3.621155 2.353497 4.939729 5.067483 30 C 6.915754 2.347666 3.612191 4.791647 4.657715 31 C 5.583090 1.357314 4.071554 3.680219 3.650593 32 H 7.942109 6.924685 6.600358 4.689060 3.120255 33 H 6.760027 3.424438 4.751304 4.184289 2.135287 34 H 4.108077 4.774542 5.743737 0.976449 3.174346 35 H 2.853261 2.260424 6.240756 3.359221 4.115758 36 H 2.453349 7.199903 10.607933 6.017330 6.769668 37 H 4.429222 8.663759 11.308058 6.518856 7.163494 38 H 6.780965 10.743015 12.603873 7.916827 8.661678 39 H 7.116277 9.699091 9.699580 5.747095 7.376981 40 H 4.908821 7.322824 7.945553 3.584597 5.552051 41 H 6.564430 4.515916 2.595127 2.240548 3.681892 42 H 8.880125 4.510113 2.595046 5.983957 6.030367 43 H 7.353741 2.558719 4.512693 5.761684 5.398405 44 H 4.128031 2.311025 6.100182 3.362675 2.074790 45 H 3.458503 3.834243 6.737501 2.732533 2.040991 46 H 4.225584 4.648898 5.545419 2.588090 5.124801 47 H 3.521843 4.385687 6.632689 3.925127 5.936079 48 H 4.644711 3.483513 4.930927 3.323390 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375372 6.341146 0.000000 9 N 9.019459 11.061569 7.619272 0.000000 10 C 1.321260 1.358072 5.647913 9.746207 0.000000 11 C 2.204717 1.319584 5.592619 11.178465 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273619 4.331230 2.941167 9.944822 4.230188 14 C 4.587165 5.834326 2.469413 10.024799 5.678487 15 C 5.694834 6.820098 3.160424 10.332937 6.692419 16 C 4.670917 6.373353 1.303110 8.881513 5.928009 17 C 5.933935 7.965155 2.304646 7.761420 7.254137 18 C 5.140742 7.267120 1.375900 6.858049 6.437789 19 C 8.085565 10.192729 6.473620 1.162818 8.901629 20 C 5.499946 7.730945 2.454549 5.391183 6.706139 21 C 6.380870 8.643394 3.723888 4.831690 7.550386 22 C 7.094442 9.343249 4.867315 3.508665 8.145979 23 C 7.033833 9.216231 5.076317 2.592560 7.976365 24 C 6.240109 8.360877 4.238349 3.511625 7.175127 25 C 5.423073 7.579046 2.857528 4.834712 6.499678 26 C 3.993685 4.247015 4.401536 11.272728 4.574381 27 C 4.331002 4.251176 5.169166 11.432376 4.625705 28 C 5.405809 4.795037 6.524595 12.744367 5.455663 29 C 6.107720 5.300746 7.194160 13.836085 6.161884 30 C 5.873913 5.293133 6.667719 13.713283 6.122785 31 C 4.886867 4.789398 5.334117 12.496529 5.381602 32 H 2.099530 2.149402 6.262763 9.416467 1.081321 33 H 3.232166 2.148167 6.087740 12.132084 3.144527 34 H 3.170855 4.892418 1.907555 8.095987 4.262606 35 H 5.080705 6.104594 3.318466 10.928647 6.122773 36 H 6.794612 8.857520 3.347899 7.720115 8.104345 37 H 6.739592 8.973683 4.064447 5.637740 7.944482 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520317 8.504418 4.881304 3.491962 7.321300 40 H 5.048326 7.074843 2.508211 5.652096 6.090975 41 H 4.104039 4.282641 4.916501 10.620903 4.393512 42 H 7.047727 6.010614 8.270986 14.835610 6.974895 43 H 6.678208 5.999563 7.427548 14.627653 6.913163 44 H 3.256401 3.979088 4.063099 10.900301 4.124873 45 H 2.506530 4.195760 2.736972 9.142540 3.746151 46 H 5.570236 6.812842 2.964498 9.588485 6.541283 47 H 6.602707 7.828141 3.475371 10.541069 7.667526 48 H 6.034203 6.809735 4.161718 11.278789 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914666 2.552179 1.532915 0.000000 16 C 5.405356 2.952297 2.506307 1.501619 2.481513 17 C 7.150874 4.730078 4.783745 3.914677 4.694595 18 C 6.590863 4.327564 4.230882 3.663403 4.349264 19 C 10.221029 8.882979 8.861730 8.894289 9.233784 20 C 7.277398 5.294035 5.231031 4.918118 5.468127 21 C 8.253110 6.317517 6.466840 6.131350 6.768043 22 C 9.116559 7.394227 7.528692 7.325893 7.875904 23 C 9.111752 7.595110 7.563949 7.518565 7.907929 24 C 8.235307 6.768346 6.540726 6.572192 6.834901 25 C 7.275266 5.577300 5.290913 5.211967 5.527391 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692254 28 C 4.165969 4.686672 3.803839 4.786863 4.705521 29 C 4.505571 5.043330 4.345421 5.136836 5.146981 30 C 4.240312 4.364079 3.843954 4.426714 4.675320 31 C 3.591788 3.091885 2.557150 3.118658 3.631002 32 H 3.127990 4.446416 5.156199 6.579650 7.535394 33 H 1.080788 2.853931 3.505574 4.809977 5.814145 34 H 4.282803 2.642696 1.921562 2.497050 3.079451 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072145 5.684325 5.842788 4.953398 5.700150 37 H 8.499226 6.460290 6.755589 6.299392 7.056411 38 H 9.950474 8.249559 8.489064 8.260850 8.862811 39 H 8.485722 7.238761 6.889368 7.048738 7.169116 40 H 6.737001 5.109290 4.582966 4.582311 4.738356 41 H 3.799896 3.793033 2.719515 3.876427 3.841881 42 H 5.330244 6.088012 5.429666 6.191296 6.119752 43 H 4.920558 5.047143 4.693796 5.099732 5.388939 44 H 2.746482 1.091034 2.192447 2.825208 4.236734 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715865 3.508201 2.174453 1.093202 48 H 5.768585 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218074 5.720986 10.219640 6.713637 27 C 4.871668 7.220419 6.527387 10.446383 7.324447 28 C 6.132547 8.521000 7.886759 11.780873 8.709601 29 C 6.577330 8.975918 8.529580 12.832526 9.505161 30 C 5.863230 8.196112 7.934667 12.657112 9.049311 31 C 4.511312 6.823764 6.573832 11.418096 7.715334 32 H 6.709681 7.846608 6.941172 8.667705 6.993584 33 H 5.682923 7.575799 7.146216 11.145568 7.982351 34 H 2.442890 4.162610 3.138757 7.033590 3.729522 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893190 7.120239 6.251182 9.678281 6.859642 42 H 7.645709 10.047730 9.610018 13.848987 10.578391 43 H 6.506568 8.755395 8.635979 13.553268 9.826390 44 H 3.375469 5.095134 4.964199 9.808039 6.071050 45 H 2.547177 3.860266 3.476799 8.050806 4.410026 46 H 2.756530 4.804562 4.176134 8.526354 5.058086 47 H 2.705175 4.535854 4.423699 9.433419 5.598722 48 H 3.435112 5.728543 5.400637 10.196863 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963627 7.864578 6.662483 27 C 8.640946 9.537846 9.292108 8.082249 7.010795 28 C 10.027323 10.922804 10.652763 9.422828 8.377767 29 C 10.787114 11.783687 11.641020 10.465440 9.337214 30 C 10.268326 11.367645 11.388509 10.305501 9.085041 31 C 8.911245 10.036675 10.119144 9.086603 7.831773 32 H 7.742219 8.164423 7.888696 7.145800 6.668408 33 H 8.991492 9.939589 9.986775 9.087238 8.046050 34 H 5.048911 5.935816 5.782128 4.674055 3.489235 35 H 6.796926 8.063656 8.385674 7.525537 6.151840 36 H 2.940213 4.261087 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595520 7.334663 6.366744 42 H 11.866049 12.850358 12.678668 11.483599 10.378631 43 H 10.999373 12.151553 12.255785 11.218371 9.964487 44 H 7.016472 8.170927 8.492109 7.731335 6.503130 45 H 5.328553 6.429561 6.742500 6.043634 4.859919 46 H 6.422595 7.400972 7.263563 6.095614 4.868583 47 H 6.813659 7.961504 8.092917 7.108680 5.797732 48 H 7.822453 8.914985 8.895379 7.770265 6.493748 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547453 5.460633 6.260296 7.057594 7.125582 33 H 3.000163 3.427926 3.797841 3.820749 3.430396 34 H 3.193588 3.610132 4.997300 5.877601 5.633292 35 H 2.758778 4.045720 5.007423 5.058566 4.098274 36 H 7.272181 8.295801 9.591878 10.016886 9.192553 37 H 8.274258 9.082168 10.454834 11.099892 10.456297 38 H 9.984002 10.556221 11.941818 12.773661 12.313375 39 H 8.093612 8.125641 9.411458 10.547169 10.529606 40 H 5.852840 6.089167 7.434681 8.441335 8.278033 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330109 3.688423 4.793552 5.499670 5.265419 47 H 4.012442 4.753061 5.687583 6.012123 5.443942 48 H 2.666550 3.209199 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888543 4.860068 0.000000 35 H 2.817952 7.099216 4.752649 3.499154 0.000000 36 H 7.822138 8.645519 8.506082 5.200997 5.216192 37 H 9.076257 8.204482 9.175971 5.577191 6.812330 38 H 10.968139 8.909811 10.780422 6.957706 8.937258 39 H 9.388509 7.201559 9.357910 4.970950 8.063244 40 H 7.082249 6.331665 7.461554 2.719905 5.603258 41 H 3.370755 5.081266 3.987895 3.169897 4.529553 42 H 3.392128 7.823603 4.583122 6.932387 6.068619 43 H 2.137027 7.935707 3.984631 6.554315 4.568288 44 H 2.780793 5.160712 2.713976 3.632725 2.584771 45 H 4.089255 4.593530 3.805505 2.543564 3.046172 46 H 4.263646 7.273947 6.122478 2.643116 3.063190 47 H 4.440393 8.506653 6.753647 3.897118 2.522328 48 H 3.087824 7.768080 5.614742 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745219 10.012457 7.276048 5.403255 42 H 11.085198 12.184455 13.844611 11.523572 9.463390 43 H 9.702888 11.103592 13.066255 11.494742 9.198128 44 H 5.982623 7.017730 8.972888 8.257092 6.076042 45 H 4.760309 5.417549 7.242158 6.630695 4.570606 46 H 5.820744 6.868737 8.433142 6.315154 3.972582 47 H 5.435617 7.015766 8.903289 7.513974 5.114630 48 H 6.733552 8.114913 9.912821 8.025278 5.639135 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542297 7.158945 6.056916 1.774706 0.000000 46 H 3.526575 6.465209 6.100841 4.761353 4.391124 47 H 4.920728 6.937289 6.025598 4.930397 4.837826 48 H 3.563345 5.200214 4.599528 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921892790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378152909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1343 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2350 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000378 -0.000003089 -0.000002124 2 9 -0.000000427 -0.000001368 -0.000001021 3 9 0.000002401 0.000002883 0.000001491 4 8 0.000000702 0.000000909 0.000000169 5 7 -0.000001881 0.000000671 0.000001196 6 7 -0.000002390 0.000001225 0.000001383 7 7 -0.000002635 0.000002416 0.000002338 8 7 0.000000391 -0.000000887 -0.000000670 9 7 -0.000000308 0.000001573 0.000001230 10 6 -0.000002755 0.000002261 0.000002196 11 6 -0.000002183 0.000001087 0.000001324 12 6 -0.000001332 -0.000000135 0.000000220 13 6 0.000000165 -0.000000134 -0.000000090 14 6 0.000000801 -0.000001188 -0.000001140 15 6 0.000002420 -0.000001054 -0.000001316 16 6 0.000000466 -0.000001667 -0.000001165 17 6 -0.000000479 -0.000002721 -0.000001754 18 6 -0.000000140 -0.000001461 -0.000001147 19 6 -0.000000247 0.000001016 0.000000884 20 6 -0.000000244 -0.000000850 -0.000000565 21 6 -0.000001032 -0.000001268 -0.000000671 22 6 -0.000001135 -0.000000660 -0.000000168 23 6 -0.000000251 0.000000416 0.000000364 24 6 0.000000598 0.000000874 0.000000420 25 6 0.000000514 0.000000263 -0.000000022 26 6 0.000000733 0.000000298 0.000000178 27 6 0.000001343 0.000001418 0.000000736 28 6 0.000001778 0.000001847 0.000000751 29 6 0.000001384 0.000001115 0.000000543 30 6 0.000000744 0.000000021 -0.000000168 31 6 0.000000485 -0.000000345 -0.000000502 32 1 -0.000003003 0.000002939 0.000002854 33 1 -0.000002090 0.000000876 0.000001123 34 1 0.000000498 0.000000447 0.000000263 35 1 0.000000466 -0.000001930 -0.000001421 36 1 -0.000000926 -0.000003299 -0.000002136 37 1 -0.000001621 -0.000002156 -0.000001150 38 1 -0.000001670 -0.000001048 -0.000000320 39 1 0.000001151 0.000001743 0.000000953 40 1 0.000001201 0.000000625 0.000000156 41 1 0.000001663 0.000001931 0.000001048 42 1 0.000001747 0.000001453 0.000000627 43 1 0.000000504 -0.000000562 -0.000000503 44 1 -0.000001719 -0.000001002 -0.000000196 45 1 -0.000001720 -0.000000668 -0.000000085 46 1 0.000002805 -0.000000302 -0.000000904 47 1 0.000002836 -0.000001770 -0.000001974 48 1 0.000002770 -0.000000740 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000066 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 59 DE= 1.09D-11 DEPred=-1.13D-11 R=-9.65D-01 Trust test=-9.65D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00276 0.00323 0.00422 0.00851 Eigenvalues --- 0.01005 0.01158 0.01350 0.01494 0.01629 Eigenvalues --- 0.01824 0.01910 0.02055 0.02068 0.02089 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02262 0.02434 Eigenvalues --- 0.02487 0.02515 0.03214 0.03329 0.04509 Eigenvalues --- 0.04579 0.04784 0.05237 0.05493 0.05527 Eigenvalues --- 0.05661 0.05988 0.06330 0.06557 0.07236 Eigenvalues --- 0.07317 0.08234 0.09055 0.09351 0.12645 Eigenvalues --- 0.14672 0.15473 0.15825 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16011 0.16041 0.16112 0.16758 0.18320 Eigenvalues --- 0.19324 0.20987 0.21128 0.22026 0.22169 Eigenvalues --- 0.22886 0.22933 0.23276 0.23515 0.23804 Eigenvalues --- 0.24116 0.24318 0.24736 0.24939 0.24976 Eigenvalues --- 0.25013 0.25123 0.25306 0.25882 0.26807 Eigenvalues --- 0.28460 0.28964 0.29592 0.30364 0.31321 Eigenvalues --- 0.32465 0.32751 0.33466 0.34427 0.34492 Eigenvalues --- 0.34626 0.34732 0.34898 0.35259 0.35322 Eigenvalues --- 0.35360 0.35387 0.35399 0.35437 0.35442 Eigenvalues --- 0.35674 0.35901 0.35978 0.36036 0.36443 Eigenvalues --- 0.39317 0.41107 0.41384 0.41803 0.42316 Eigenvalues --- 0.42940 0.44084 0.45383 0.46225 0.46519 Eigenvalues --- 0.46691 0.46911 0.46962 0.47221 0.47702 Eigenvalues --- 0.47834 0.47970 0.48692 0.51051 0.51676 Eigenvalues --- 0.52616 0.53129 0.54281 0.55539 0.58959 Eigenvalues --- 0.63865 0.64912 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.83228563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44774755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23318 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.282841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691883 2 9 0 -2.042499 10.785558 2.824371 3 9 0 2.437555 9.519134 0.032420 4 8 0 1.047521 8.397420 4.476814 5 7 0 1.088615 11.135374 5.110542 6 7 0 2.078642 10.843446 5.978897 7 7 0 2.756060 12.416613 4.498234 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815707 4.289775 11.927155 10 6 0 3.051727 11.639093 5.571734 11 6 0 1.512238 12.064733 4.232924 12 6 0 -0.149025 10.399696 5.133797 13 6 0 -0.089736 9.166104 4.189698 14 6 0 -1.387742 8.311802 4.361174 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866023 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885718 7.039710 7.759745 19 6 0 3.020135 4.760552 11.221762 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086656 6.433756 10.050953 22 6 0 0.860682 5.874089 10.893469 23 6 0 2.039617 5.337499 10.355804 24 6 0 2.257464 5.370844 8.971705 25 6 0 1.301100 5.929653 8.137432 26 6 0 0.045826 9.650213 2.755026 27 6 0 1.187288 9.343376 2.014960 28 6 0 1.327448 9.829056 0.722528 29 6 0 0.361941 10.624955 0.121477 30 6 0 -0.782142 10.938183 0.849594 31 6 0 -0.919448 10.450144 2.139859 32 1 0 4.009163 11.663278 6.073717 33 1 0 0.888013 12.447572 3.438016 34 1 0 0.883794 7.976145 5.342362 35 1 0 -2.247599 8.940688 4.114306 36 1 0 -2.738618 7.099963 8.970158 37 1 0 -0.983358 6.870280 10.480064 38 1 0 0.701966 5.856555 11.966865 39 1 0 3.172415 4.956757 8.560389 40 1 0 1.461720 5.952133 7.064903 41 1 0 1.964086 8.734169 2.460247 42 1 0 0.507702 10.988524 -0.889980 43 1 0 -1.569449 11.556200 0.430759 44 1 0 -0.968704 11.062314 4.851989 45 1 0 -0.299194 10.072553 6.164127 46 1 0 -0.480907 6.483539 3.640647 47 1 0 -2.257151 6.472972 3.592358 48 1 0 -1.339877 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789893 0.000000 5 N 5.402644 3.892663 5.497199 2.810640 0.000000 6 N 5.873974 5.190202 6.102721 3.050002 1.348857 7 N 7.592664 5.337446 5.332947 4.367320 2.190175 8 N 2.554329 5.226894 7.409150 2.743292 4.323682 9 N 9.347557 12.624360 13.066377 8.946686 10.038201 10 C 7.160623 5.850441 5.962837 3.965368 2.078518 11 C 6.566330 4.031931 4.998051 3.704677 1.346617 12 C 4.052661 3.011243 5.787040 2.423316 1.439971 13 C 4.016572 2.880978 4.877990 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745289 3.807809 5.654884 2.936640 5.020582 16 C 1.737581 4.194410 7.176416 2.928045 4.234382 17 C 1.716066 6.288847 9.528508 4.955543 5.850753 18 C 2.542776 6.302971 8.769449 4.044555 5.262198 19 C 8.187575 11.508568 12.173121 7.912796 9.039698 20 C 3.981365 7.578752 9.445943 4.705143 5.949931 21 C 4.703010 8.659503 10.782495 6.017754 6.920559 22 C 6.077383 9.882375 11.564396 6.897504 7.821465 23 C 6.762400 10.152217 11.145253 6.701484 7.876073 24 C 6.290490 9.251948 9.856549 5.552312 7.035951 25 C 4.973135 7.936504 8.936840 4.422024 6.025508 26 C 5.250413 2.378007 3.626311 2.353175 2.973478 27 C 6.422952 3.628575 2.350430 2.641040 3.578215 28 C 7.600883 4.085240 1.343368 4.027729 4.584559 29 C 7.841017 3.621154 2.353497 4.939726 5.067480 30 C 6.915770 2.347666 3.612191 4.791646 4.657714 31 C 5.583107 1.357314 4.071554 3.680218 3.650592 32 H 7.942149 6.924685 6.600346 4.689057 3.120255 33 H 6.760061 3.424435 4.751307 4.184290 2.135286 34 H 4.108086 4.774544 5.743733 0.976449 3.174338 35 H 2.853263 2.260431 6.240759 3.359221 4.115758 36 H 2.453349 7.199923 10.607936 6.017340 6.769704 37 H 4.429220 8.663765 11.308065 6.518868 7.163510 38 H 6.780964 10.743015 12.603878 7.916835 8.661674 39 H 7.116278 9.699080 9.699564 5.747079 7.376922 40 H 4.908822 7.322818 7.945537 3.584577 5.552002 41 H 6.564432 4.515917 2.595127 2.240544 3.681889 42 H 8.880135 4.510113 2.595046 5.983954 6.030364 43 H 7.353759 2.558719 4.512692 5.761682 5.398404 44 H 4.128071 2.311031 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737500 2.732533 2.040991 46 H 4.225565 4.648897 5.545409 2.588089 5.124799 47 H 3.521808 4.385690 6.632687 3.925127 5.936079 48 H 4.644692 3.483509 4.930927 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375356 6.341133 0.000000 9 N 9.019411 11.061520 7.619272 0.000000 10 C 1.321260 1.358072 5.647898 9.746154 0.000000 11 C 2.204717 1.319584 5.592606 11.178423 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273617 4.331230 2.941162 9.944813 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820097 3.160438 10.332963 6.692418 16 C 4.670922 6.373358 1.303110 8.881513 5.928014 17 C 5.933967 7.965185 2.304646 7.761420 7.254168 18 C 5.140745 7.267124 1.375900 6.858050 6.437794 19 C 8.085521 10.192686 6.473620 1.162818 8.901581 20 C 5.499933 7.730933 2.454549 5.391183 6.706126 21 C 6.380872 8.643397 3.723888 4.831690 7.550390 22 C 7.094431 9.343239 4.867315 3.508665 8.145969 23 C 7.033797 9.216196 5.076317 2.592560 7.976326 24 C 6.240053 8.360826 4.238350 3.511626 7.175069 25 C 5.423026 7.579005 2.857529 4.834713 6.499631 26 C 3.993681 4.247012 4.401533 11.272721 4.574377 27 C 4.330995 4.251174 5.169162 11.432370 4.625698 28 C 5.405802 4.795033 6.524592 12.744361 5.455655 29 C 6.107714 5.300740 7.194159 13.836078 6.161877 30 C 5.873909 5.293128 6.667718 13.713275 6.122780 31 C 4.886865 4.789395 5.334116 12.496520 5.381598 32 H 2.099530 2.149402 6.262749 9.416407 1.081321 33 H 3.232165 2.148167 6.087728 12.132046 3.144527 34 H 3.170844 4.892411 1.907553 8.095983 4.262597 35 H 5.080704 6.104594 3.318465 10.928645 6.122772 36 H 6.794653 8.857559 3.347899 7.720114 8.104386 37 H 6.739615 8.973704 4.064446 5.637740 7.944507 38 H 7.913286 10.150572 5.828675 3.485938 8.936265 39 H 6.520242 8.504347 4.881305 3.491963 7.321219 40 H 5.048262 7.074787 2.508213 5.652096 6.090911 41 H 4.104031 4.282641 4.916496 10.620899 4.393507 42 H 7.047721 6.010608 8.270984 14.835602 6.974887 43 H 6.678205 5.999557 7.427548 14.627644 6.913158 44 H 3.256401 3.979088 4.063087 10.900269 4.124872 45 H 2.506530 4.195760 2.736955 9.142506 3.746151 46 H 5.570233 6.812839 2.964517 9.588519 6.541279 47 H 6.602706 7.828140 3.475386 10.541100 7.667524 48 H 6.034201 6.809734 4.161730 11.278817 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547679 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730102 4.783755 3.914677 4.694585 18 C 6.590866 4.327565 4.230883 3.663404 4.349269 19 C 10.220992 8.882952 8.861722 8.894292 9.233808 20 C 7.277387 5.294025 5.231029 4.918120 5.468140 21 C 8.253110 6.317514 6.466842 6.131351 6.768052 22 C 9.116548 7.394217 7.528692 7.325894 7.875918 23 C 9.111721 7.595087 7.563942 7.518567 7.907951 24 C 8.235263 6.768314 6.540714 6.572196 6.834927 25 C 7.275230 5.577272 5.290902 5.211970 5.527415 26 C 3.188174 2.501648 1.520204 2.534989 3.004009 27 C 3.525725 3.553687 2.528181 3.633131 3.692251 28 C 4.165967 4.686673 3.803838 4.786863 4.705518 29 C 4.505568 5.043331 4.345421 5.136837 5.146979 30 C 4.240309 4.364081 3.843954 4.426717 4.675319 31 C 3.591785 3.091887 2.557151 3.118661 3.631001 32 H 3.127989 4.446416 5.156198 6.579649 7.535392 33 H 1.080788 2.853930 3.505574 4.809977 5.814143 34 H 4.282796 2.642690 1.921561 2.497052 3.079459 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684355 5.842800 4.953398 5.700136 37 H 8.499242 6.460299 6.755596 6.299391 7.056412 38 H 9.950470 8.249553 8.489066 8.260851 8.862823 39 H 8.485662 7.238721 6.889352 7.048742 7.169149 40 H 6.736953 5.109254 4.582950 4.582316 4.738387 41 H 3.799896 3.793032 2.719514 3.876425 3.841878 42 H 5.330240 6.088013 5.429666 6.191297 6.119750 43 H 4.920555 5.047145 4.693797 5.099735 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236735 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955934 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219634 6.713636 27 C 4.871668 7.220423 6.527387 10.446378 7.324445 28 C 6.132548 8.521005 7.886760 11.780868 8.709600 29 C 6.577333 8.975926 8.529582 12.832519 9.505160 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573836 11.418088 7.715333 32 H 6.709685 7.846641 6.941177 8.667651 6.993571 33 H 5.682927 7.575823 7.146218 11.145534 7.982341 34 H 2.442893 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893187 7.120240 6.251180 9.678276 6.859639 42 H 7.645712 10.047738 9.610020 13.848980 10.578390 43 H 6.506574 8.755408 8.635983 13.553260 9.826390 44 H 3.375475 5.095158 4.964200 9.808010 6.071039 45 H 2.547184 3.860296 3.476800 8.050774 4.410013 46 H 2.756531 4.804554 4.176142 8.526387 5.058105 47 H 2.705172 4.535834 4.423702 9.433448 5.598735 48 H 3.435112 5.728534 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963622 7.864568 6.662475 27 C 8.640949 9.537848 9.292104 8.082239 7.010786 28 C 10.027326 10.922805 10.652759 9.422819 8.377758 29 C 10.787117 11.783687 11.641015 10.465431 9.337206 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742225 8.164414 7.888654 7.145734 6.668357 33 H 8.991490 9.939578 9.986747 9.087200 8.046019 34 H 5.048917 5.935820 5.782126 4.674045 3.489225 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192452 8.973115 8.595516 7.334652 6.366733 42 H 11.866052 12.850358 12.678663 11.483590 10.378623 43 H 10.999375 12.151552 12.255779 11.218363 9.964482 44 H 7.016465 8.170913 8.492084 7.731304 6.503104 45 H 5.328548 6.429547 6.742471 6.043597 4.859886 46 H 6.422611 7.400994 7.263593 6.095650 4.868615 47 H 6.813665 7.961518 8.092942 7.108714 5.797762 48 H 7.822462 8.914999 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547448 5.460625 6.260287 7.057585 7.125576 33 H 3.000162 3.427927 3.797842 3.820748 3.430394 34 H 3.193587 3.610129 4.997297 5.877599 5.633292 35 H 2.758780 4.045722 5.007427 5.058571 4.098280 36 H 7.272191 8.295807 9.591884 10.016895 9.192567 37 H 8.274265 9.082175 10.454841 11.099899 10.456303 38 H 9.984004 10.556225 11.941822 12.773664 12.313376 39 H 8.093597 8.125626 9.411443 10.547155 10.529593 40 H 5.852827 6.089151 7.434667 8.441324 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406184 46 H 3.330104 3.688415 4.793543 5.499662 5.265413 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209200 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421694 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888534 4.860063 0.000000 35 H 2.817958 7.099216 4.752649 3.499155 0.000000 36 H 7.822153 8.645563 8.506114 5.201006 5.216192 37 H 9.076262 8.204511 9.175983 5.577202 6.812325 38 H 10.968140 8.909814 10.780417 6.957713 8.937253 39 H 9.388496 7.201466 9.357858 4.970934 8.063244 40 H 7.082240 6.331595 7.461513 2.719884 5.603260 41 H 3.370755 5.081259 3.987898 3.169893 4.529554 42 H 3.392128 7.823593 4.583122 6.932385 6.068624 43 H 2.137027 7.935701 3.984627 6.554314 4.568295 44 H 2.780797 5.160711 2.713975 3.632720 2.584772 45 H 4.089258 4.593530 3.805504 2.543557 3.046173 46 H 4.263641 7.273944 6.122474 2.643126 3.063190 47 H 4.440394 8.506652 6.753646 3.897125 2.522329 48 H 3.087821 7.768079 5.614739 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195425 8.745227 10.012463 7.276032 5.403236 42 H 11.085207 12.184461 13.844613 11.523558 9.463379 43 H 9.702904 11.103598 13.066255 11.494729 9.198120 44 H 5.982653 7.017734 8.972878 8.257054 6.076011 45 H 4.760345 5.417559 7.242149 6.630649 4.570566 46 H 5.820732 6.868745 8.433161 6.315195 3.972621 47 H 5.435592 7.015761 8.903298 7.514016 5.114669 48 H 6.733539 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526567 6.465201 6.100836 4.761353 4.391126 47 H 4.920725 6.937289 6.025600 4.930399 4.837828 48 H 3.563347 5.200212 4.599524 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921969442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378229629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000013 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2770 365. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000086 -0.000003054 -0.000002118 2 9 -0.000000227 -0.000001511 -0.000000898 3 9 0.000002413 0.000002900 0.000001464 4 8 0.000000703 0.000000735 0.000000527 5 7 -0.000002088 0.000000707 0.000000787 6 7 -0.000002128 0.000001370 0.000001715 7 7 -0.000002823 0.000002025 0.000002226 8 7 0.000000420 -0.000000968 -0.000000938 9 7 -0.000000371 0.000001581 0.000001180 10 6 -0.000002601 0.000002355 0.000002251 11 6 -0.000002102 0.000001486 0.000001496 12 6 -0.000001441 -0.000000482 0.000000010 13 6 0.000000298 -0.000000083 -0.000000162 14 6 0.000000800 -0.000001247 -0.000001020 15 6 0.000002406 -0.000000988 -0.000001333 16 6 0.000000131 -0.000001487 -0.000001360 17 6 -0.000000612 -0.000002568 -0.000001809 18 6 -0.000000206 -0.000001569 -0.000000798 19 6 -0.000000148 0.000000986 0.000000958 20 6 -0.000000153 -0.000000842 -0.000000570 21 6 -0.000001010 -0.000001312 -0.000000676 22 6 -0.000001091 -0.000000644 -0.000000223 23 6 -0.000000333 0.000000436 0.000000308 24 6 0.000000524 0.000000881 0.000000430 25 6 0.000000609 0.000000252 0.000000068 26 6 0.000000644 0.000000353 -0.000000049 27 6 0.000001367 0.000001463 0.000000647 28 6 0.000001797 0.000001748 0.000000959 29 6 0.000001474 0.000001142 0.000000388 30 6 0.000000711 0.000000038 -0.000000184 31 6 0.000000318 -0.000000419 -0.000000192 32 1 -0.000003021 0.000002946 0.000002861 33 1 -0.000002064 0.000000851 0.000001187 34 1 0.000000555 0.000000498 0.000000247 35 1 0.000000469 -0.000001870 -0.000001480 36 1 -0.000000890 -0.000003300 -0.000002139 37 1 -0.000001624 -0.000002133 -0.000001120 38 1 -0.000001657 -0.000001039 -0.000000307 39 1 0.000001146 0.000001706 0.000000963 40 1 0.000001191 0.000000595 0.000000107 41 1 0.000001588 0.000002033 0.000000994 42 1 0.000001744 0.000001473 0.000000587 43 1 0.000000449 -0.000000541 -0.000000529 44 1 -0.000001787 -0.000000944 -0.000000304 45 1 -0.000001730 -0.000000685 -0.000000020 46 1 0.000002798 -0.000000314 -0.000000922 47 1 0.000002850 -0.000001782 -0.000001986 48 1 0.000002788 -0.000000779 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000065 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 60 DE= -3.14D-11 DEPred=-1.28D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00266 0.00319 0.00453 0.00853 Eigenvalues --- 0.01007 0.01147 0.01353 0.01523 0.01629 Eigenvalues --- 0.01824 0.01911 0.02056 0.02068 0.02098 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02437 Eigenvalues --- 0.02487 0.02513 0.03212 0.03328 0.04506 Eigenvalues --- 0.04532 0.04778 0.05242 0.05497 0.05534 Eigenvalues --- 0.05662 0.05985 0.06438 0.06594 0.07199 Eigenvalues --- 0.07358 0.08237 0.09063 0.09362 0.12655 Eigenvalues --- 0.14684 0.15487 0.15828 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16113 0.16738 0.18321 Eigenvalues --- 0.19340 0.21005 0.21127 0.22025 0.22176 Eigenvalues --- 0.22848 0.22945 0.23306 0.23516 0.23804 Eigenvalues --- 0.24102 0.24296 0.24730 0.24914 0.24973 Eigenvalues --- 0.25013 0.25121 0.25304 0.25883 0.26844 Eigenvalues --- 0.28454 0.28983 0.29630 0.30386 0.31323 Eigenvalues --- 0.32484 0.32834 0.33475 0.34428 0.34493 Eigenvalues --- 0.34627 0.34727 0.34887 0.35258 0.35315 Eigenvalues --- 0.35360 0.35386 0.35400 0.35436 0.35445 Eigenvalues --- 0.35672 0.35901 0.35978 0.36052 0.36458 Eigenvalues --- 0.39242 0.41074 0.41383 0.41778 0.42317 Eigenvalues --- 0.42921 0.44131 0.45382 0.46273 0.46538 Eigenvalues --- 0.46696 0.46915 0.46973 0.47234 0.47692 Eigenvalues --- 0.47865 0.47982 0.48709 0.51150 0.51531 Eigenvalues --- 0.52621 0.53158 0.54292 0.55578 0.58996 Eigenvalues --- 0.63897 0.65041 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.76431114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15055275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23318 -0.00000 0.00000 0.00001 0.00001 1.23319 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98644 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13319 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03478 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99113 D36 -1.14823 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00004 -0.00004 2.33739 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00005 -0.00005 -1.81266 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32953 D67 0.27504 -0.00000 0.00000 -0.00004 -0.00004 0.27500 D68 -2.86596 -0.00000 0.00000 -0.00003 -0.00003 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.587957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996282 7.972941 6.691902 2 9 0 -2.042505 10.785534 2.824358 3 9 0 2.437571 9.519144 0.032428 4 8 0 1.047530 8.397435 4.476826 5 7 0 1.088594 11.135396 5.110539 6 7 0 2.078619 10.843486 5.978903 7 7 0 2.756030 12.416647 4.498231 8 7 0 -0.525809 7.362366 6.471546 9 7 0 3.815689 4.289703 11.927135 10 6 0 3.051698 11.639139 5.571740 11 6 0 1.512214 12.064753 4.232917 12 6 0 -0.149038 10.399704 5.133791 13 6 0 -0.089732 9.166108 4.189699 14 6 0 -1.387732 8.311796 4.361174 15 6 0 -1.367129 7.088597 3.437492 16 6 0 -1.515311 7.866031 5.789416 17 6 0 -2.201004 7.294526 8.052846 18 6 0 -0.885709 7.039727 7.759752 19 6 0 3.020121 4.760495 11.221747 20 6 0 0.115656 6.462882 8.663409 21 6 0 -0.086638 6.433773 10.050957 22 6 0 0.860695 5.874088 10.893468 23 6 0 2.039609 5.337462 10.355794 24 6 0 2.257442 5.370788 8.971693 25 6 0 1.301084 5.929616 8.137426 26 6 0 0.045831 9.650210 2.755025 27 6 0 1.187299 9.343382 2.014965 28 6 0 1.327459 9.829057 0.722531 29 6 0 0.361945 10.624943 0.121472 30 6 0 -0.782144 10.938162 0.849584 31 6 0 -0.919450 10.450128 2.139851 32 1 0 4.009131 11.663338 6.073729 33 1 0 0.887989 12.447580 3.438002 34 1 0 0.883799 7.976154 5.342370 35 1 0 -2.247593 8.940672 4.114295 36 1 0 -2.738594 7.100046 8.970186 37 1 0 -0.983324 6.870325 10.480075 38 1 0 0.701990 5.856569 11.966866 39 1 0 3.172377 4.956673 8.560370 40 1 0 1.461691 5.952082 7.064894 41 1 0 1.964102 8.734185 2.460257 42 1 0 0.507705 10.988509 -0.889986 43 1 0 -1.569456 11.556169 0.430743 44 1 0 -0.968723 11.062312 4.851975 45 1 0 -0.299209 10.072565 6.164122 46 1 0 -0.480878 6.483533 3.640671 47 1 0 -2.257121 6.472952 3.592366 48 1 0 -1.339843 7.401332 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876296 0.000000 3 F 8.733046 5.428600 0.000000 4 O 4.630245 4.240517 4.789897 0.000000 5 N 5.402596 3.892661 5.497201 2.810642 0.000000 6 N 5.873927 5.190200 6.102728 3.050007 1.348858 7 N 7.592615 5.337445 5.332948 4.367321 2.190175 8 N 2.554329 5.226895 7.409153 2.743296 4.323702 9 N 9.347558 12.624373 13.066380 8.946691 10.038254 10 C 7.160575 5.850440 5.962843 3.965371 2.078519 11 C 6.566282 4.031930 4.998051 3.704678 1.346617 12 C 4.052615 3.011240 5.787040 2.423315 1.439971 13 C 4.016553 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901582 2.439510 3.829681 15 C 3.745316 3.807810 5.654888 2.936640 5.020583 16 C 1.737580 4.194401 7.176417 2.928044 4.234377 17 C 1.716066 6.288827 9.528505 4.955533 5.850719 18 C 2.542776 6.302965 8.769449 4.044551 5.262196 19 C 8.187576 11.508580 12.173124 7.912800 9.039747 20 C 3.981366 7.578753 9.445944 4.705142 5.949948 21 C 4.703011 8.659502 10.782489 6.017745 6.920561 22 C 6.077384 9.882378 11.564391 6.897498 7.821481 23 C 6.762400 10.152226 11.145256 6.701487 7.876114 24 C 6.290489 9.251959 9.856559 5.552325 7.036009 25 C 4.973134 7.936511 8.936850 4.422037 6.025557 26 C 5.250398 2.378007 3.626311 2.353177 2.973479 27 C 6.422943 3.628575 2.350430 2.641043 3.578217 28 C 7.600874 4.085240 1.343368 4.027733 4.584561 29 C 7.841004 3.621155 2.353497 4.939729 5.067482 30 C 6.915751 2.347666 3.612191 4.791647 4.657714 31 C 5.583087 1.357314 4.071554 3.680218 3.650592 32 H 7.942101 6.924684 6.600354 4.689062 3.120255 33 H 6.760016 3.424435 4.751303 4.184290 2.135287 34 H 4.108074 4.774542 5.743736 0.976449 3.174350 35 H 2.853260 2.260424 6.240756 3.359221 4.115758 36 H 2.453349 7.199900 10.607932 6.017328 6.769659 37 H 4.429223 8.663760 11.308054 6.518853 7.163491 38 H 6.780965 10.743017 12.603869 7.916824 8.661680 39 H 7.116277 9.699096 9.699581 5.747100 7.376999 40 H 4.908820 7.322827 7.945555 3.584603 5.552067 41 H 6.564428 4.515916 2.595127 2.240548 3.681891 42 H 8.880124 4.510113 2.595046 5.983957 6.030365 43 H 7.353738 2.558719 4.512693 5.761683 5.398404 44 H 4.128019 2.311027 6.100184 3.362675 2.074790 45 H 3.458493 3.834245 6.737500 2.732532 2.040991 46 H 4.225589 4.648899 5.545421 2.588090 5.124802 47 H 3.521853 4.385688 6.632690 3.925127 5.936080 48 H 4.644717 3.483514 4.930927 3.323389 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375379 6.341151 0.000000 9 N 9.019476 11.061587 7.619272 0.000000 10 C 1.321260 1.358072 5.647919 9.746227 0.000000 11 C 2.204717 1.319584 5.592624 11.178479 2.084132 12 C 2.423553 3.593246 3.340205 9.959954 3.460160 13 C 3.273620 4.331230 2.941169 9.944825 4.230189 14 C 4.587166 5.834326 2.469413 10.024798 5.678488 15 C 5.694835 6.820098 3.160420 10.332930 6.692420 16 C 4.670919 6.373353 1.303110 8.881513 5.928010 17 C 5.933930 7.965149 2.304646 7.761421 7.254131 18 C 5.140744 7.267122 1.375900 6.858050 6.437792 19 C 8.085581 10.192746 6.473620 1.162818 8.901647 20 C 5.499954 7.730951 2.454549 5.391183 6.706146 21 C 6.380873 8.643397 3.723888 4.831691 7.550389 22 C 7.094448 9.343255 4.867315 3.508666 8.145986 23 C 7.033847 9.216245 5.076317 2.592560 7.976380 24 C 6.240127 8.360895 4.238349 3.511626 7.175148 25 C 5.423089 7.579061 2.857527 4.834713 6.499695 26 C 3.993685 4.247013 4.401537 11.272730 4.574380 27 C 4.331001 4.251175 5.169166 11.432376 4.625703 28 C 5.405807 4.795034 6.524595 12.744367 5.455660 29 C 6.107718 5.300742 7.194161 13.836086 6.161881 30 C 5.873912 5.293130 6.667719 13.713286 6.122783 31 C 4.886867 4.789395 5.334118 12.496531 5.381600 32 H 2.099530 2.149401 6.262771 9.416490 1.081321 33 H 3.232166 2.148167 6.087743 12.132096 3.144527 34 H 3.170861 4.892422 1.907556 8.095988 4.262611 35 H 5.080706 6.104593 3.318466 10.928648 6.122773 36 H 6.794605 8.857512 3.347899 7.720117 8.104337 37 H 6.739589 8.973679 4.064447 5.637740 7.944479 38 H 7.913290 10.150577 5.828676 3.485939 8.936268 39 H 6.520341 8.504442 4.881303 3.491962 7.321327 40 H 5.048346 7.074861 2.508210 5.652096 6.090997 41 H 4.104038 4.282641 4.916501 10.620903 4.393511 42 H 7.047725 6.010610 8.270986 14.835610 6.974892 43 H 6.678206 5.999559 7.427549 14.627656 6.913161 44 H 3.256401 3.979089 4.063101 10.900308 4.124873 45 H 2.506529 4.195760 2.736976 9.142548 3.746151 46 H 5.570237 6.812843 2.964493 9.588475 6.541284 47 H 6.602709 7.828141 3.475367 10.541061 7.667527 48 H 6.034203 6.809734 4.161715 11.278782 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914666 2.552179 1.532915 0.000000 16 C 5.405355 2.952295 2.506306 1.501618 2.481513 17 C 7.150868 4.730071 4.783743 3.914677 4.694598 18 C 6.590864 4.327563 4.230881 3.663403 4.349263 19 C 10.221043 8.882986 8.861732 8.894288 9.233778 20 C 7.277403 5.294037 5.231032 4.918118 5.468124 21 C 8.253112 6.317517 6.466839 6.131350 6.768041 22 C 9.116564 7.394229 7.528693 7.325892 7.875900 23 C 9.111763 7.595116 7.563951 7.518564 7.907923 24 C 8.235322 6.768355 6.540729 6.572191 6.834893 25 C 7.275278 5.577307 5.290916 5.211965 5.527384 26 C 3.188175 2.501648 1.520204 2.534989 3.004011 27 C 3.525725 3.553687 2.528182 3.633133 3.692255 28 C 4.165967 4.686672 3.803838 4.786864 4.705522 29 C 4.505568 5.043330 4.345421 5.136836 5.146982 30 C 4.240309 4.364080 3.843954 4.426714 4.675321 31 C 3.591786 3.091886 2.557150 3.118658 3.631003 32 H 3.127989 4.446417 5.156200 6.579651 7.535395 33 H 1.080788 2.853931 3.505573 4.809976 5.814143 34 H 4.282806 2.642697 1.921562 2.497049 3.079448 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072137 5.684317 5.842785 4.953398 5.700153 37 H 8.499223 6.460287 6.755587 6.299392 7.056411 38 H 9.950477 8.249560 8.489064 8.260850 8.862809 39 H 8.485741 7.238772 6.889373 7.048737 7.169107 40 H 6.737016 5.109300 4.582971 4.582310 4.738348 41 H 3.799895 3.793033 2.719515 3.876427 3.841881 42 H 5.330241 6.088012 5.429666 6.191296 6.119753 43 H 4.920555 5.047143 4.693796 5.099732 5.388940 44 H 2.746483 1.091034 2.192448 2.825207 4.236733 45 H 3.313551 1.091400 2.182634 2.745144 4.180794 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715865 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536007 1.466996 4.228372 0.000000 21 C 4.717331 3.033791 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451730 2.423824 23 C 6.315294 5.207348 4.265516 1.429744 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850712 6.218072 5.720986 10.219642 6.713638 27 C 4.871668 7.220417 6.527386 10.446383 7.324446 28 C 6.132547 8.520999 7.886758 11.780873 8.709601 29 C 6.577330 8.975916 8.529580 12.832527 9.505161 30 C 5.863230 8.196111 7.934667 12.657115 9.049311 31 C 4.511312 6.823761 6.573832 11.418099 7.715334 32 H 6.709683 7.846604 6.941175 8.667726 6.993593 33 H 5.682921 7.575792 7.146216 11.145579 7.982355 34 H 2.442889 4.162608 3.138757 7.033591 3.729522 35 H 2.120641 4.268975 4.331013 9.784608 5.693753 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748478 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893190 7.120237 6.251181 9.678280 6.859640 42 H 7.645709 10.047729 9.610018 13.848988 10.578391 43 H 6.506568 8.755393 8.635979 13.553271 9.826391 44 H 3.375466 5.095125 4.964197 9.808046 6.071051 45 H 2.547176 3.860259 3.476798 8.050813 4.410029 46 H 2.756530 4.804564 4.176131 8.526346 5.058080 47 H 2.705176 4.535859 4.423699 9.433411 5.598718 48 H 3.435113 5.728545 5.400636 10.196856 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974562 9.008737 8.963629 7.864580 6.662485 27 C 8.640944 9.537845 9.292108 8.082251 7.010797 28 C 10.027321 10.922802 10.652763 9.422829 8.377768 29 C 10.787113 11.783686 11.641021 10.465441 9.337215 30 C 10.268326 11.367645 11.388511 10.305503 9.085043 31 C 8.911245 10.036676 10.119146 9.086605 7.831775 32 H 7.742223 8.164432 7.888714 7.145824 6.668428 33 H 8.991493 9.939593 9.986784 9.087250 8.046060 34 H 5.048909 5.935815 5.782129 4.674057 3.489238 35 H 6.796927 8.063657 8.385674 7.525537 6.151840 36 H 2.940214 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595519 7.334663 6.366745 42 H 11.866048 12.850357 12.678668 11.483600 10.378632 43 H 10.999373 12.151554 12.255787 11.218373 9.964489 44 H 7.016471 8.170928 8.492114 7.731343 6.503136 45 H 5.328553 6.429563 6.742506 6.043642 4.859926 46 H 6.422591 7.400966 7.263554 6.095604 4.868574 47 H 6.813658 7.961501 8.092910 7.108671 5.797724 48 H 7.822451 8.914981 8.895373 7.770257 6.493741 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260293 7.057591 7.125580 33 H 3.000161 3.427925 3.797839 3.820746 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758777 4.045720 5.007423 5.058566 4.098273 36 H 7.272178 8.295799 9.591876 10.016884 9.192551 37 H 8.274256 9.082165 10.454831 11.099890 10.456296 38 H 9.984001 10.556218 11.941815 12.773660 12.313375 39 H 8.093615 8.125644 9.411460 10.547171 10.529609 40 H 5.852843 6.089170 7.434684 8.441337 8.278035 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956234 4.883204 4.933521 4.008661 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330110 3.688424 4.793553 5.499672 5.265420 47 H 4.012443 4.753062 5.687583 6.012124 5.443942 48 H 2.666550 3.209199 3.973682 4.293694 3.897990 31 32 33 34 35 31 C 0.000000 32 H 6.421696 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888549 4.860070 0.000000 35 H 2.817952 7.099217 4.752647 3.499154 0.000000 36 H 7.822136 8.645512 8.506073 5.200994 5.216191 37 H 9.076256 8.204479 9.175968 5.577188 6.812332 38 H 10.968140 8.909816 10.780424 6.957704 8.937259 39 H 9.388512 7.201590 9.357926 4.970954 8.063244 40 H 7.082252 6.331690 7.461566 2.719911 5.603257 41 H 3.370755 5.081265 3.987895 3.169896 4.529553 42 H 3.392128 7.823599 4.583120 6.932386 6.068619 43 H 2.137027 7.935704 3.984627 6.554315 4.568288 44 H 2.780794 5.160712 2.713976 3.632726 2.584770 45 H 4.089256 4.593530 3.805505 2.543565 3.046174 46 H 4.263647 7.273949 6.122478 2.643113 3.063190 47 H 4.440393 8.506655 6.753645 3.897116 2.522328 48 H 3.087825 7.768081 5.614740 3.740200 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729054 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745215 10.012454 7.276051 5.403258 42 H 11.085196 12.184453 13.844609 11.523574 9.463392 43 H 9.702885 11.103592 13.066256 11.494745 9.198130 44 H 5.982612 7.017726 8.972888 8.257102 6.076049 45 H 4.760300 5.417546 7.242158 6.630706 4.570616 46 H 5.820747 6.868735 8.433137 6.315142 3.972571 47 H 5.435623 7.015768 8.903287 7.513962 5.114618 48 H 6.733556 8.114913 9.912818 8.025269 5.639127 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929199 4.489105 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526577 6.465211 6.100842 4.761352 4.391124 47 H 4.920729 6.937290 6.025598 4.930396 4.837826 48 H 3.563345 5.200215 4.599530 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921171790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377431851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000035 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3567 1024. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000482 -0.000003087 -0.000002127 2 9 -0.000000405 -0.000001382 -0.000000988 3 9 0.000002393 0.000002881 0.000001498 4 8 0.000000714 0.000000882 0.000000216 5 7 -0.000001760 0.000000570 0.000001231 6 7 -0.000002457 0.000001258 0.000001333 7 7 -0.000002573 0.000002423 0.000002286 8 7 0.000000419 -0.000000920 -0.000000546 9 7 -0.000000274 0.000001555 0.000001262 10 6 -0.000002801 0.000002223 0.000002255 11 6 -0.000002278 0.000001137 0.000001354 12 6 -0.000001296 -0.000000087 0.000000228 13 6 0.000000181 -0.000000153 -0.000000072 14 6 0.000000801 -0.000001171 -0.000001190 15 6 0.000002432 -0.000001073 -0.000001322 16 6 0.000000536 -0.000001681 -0.000001071 17 6 -0.000000398 -0.000002755 -0.000001763 18 6 -0.000000106 -0.000001433 -0.000001253 19 6 -0.000000402 0.000001107 0.000000744 20 6 -0.000000241 -0.000000854 -0.000000564 21 6 -0.000001002 -0.000001270 -0.000000715 22 6 -0.000001067 -0.000000698 -0.000000183 23 6 -0.000000234 0.000000411 0.000000367 24 6 0.000000597 0.000000871 0.000000498 25 6 0.000000472 0.000000266 0.000000010 26 6 0.000000655 0.000000330 0.000000192 27 6 0.000001377 0.000001414 0.000000715 28 6 0.000001796 0.000001863 0.000000696 29 6 0.000001347 0.000001122 0.000000573 30 6 0.000000765 0.000000015 -0.000000177 31 6 0.000000469 -0.000000336 -0.000000533 32 1 -0.000002990 0.000002934 0.000002853 33 1 -0.000002101 0.000000884 0.000001101 34 1 0.000000484 0.000000453 0.000000268 35 1 0.000000446 -0.000001910 -0.000001436 36 1 -0.000000937 -0.000003297 -0.000002138 37 1 -0.000001620 -0.000002162 -0.000001154 38 1 -0.000001667 -0.000001050 -0.000000344 39 1 0.000001128 0.000001760 0.000000964 40 1 0.000001204 0.000000625 0.000000188 41 1 0.000001669 0.000001920 0.000001046 42 1 0.000001749 0.000001449 0.000000633 43 1 0.000000519 -0.000000571 -0.000000495 44 1 -0.000001735 -0.000001005 -0.000000217 45 1 -0.000001725 -0.000000674 -0.000000115 46 1 0.000002801 -0.000000294 -0.000000900 47 1 0.000002829 -0.000001765 -0.000001969 48 1 0.000002767 -0.000000726 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000069 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 61 DE= 2.50D-11 DEPred=-1.59D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00245 0.00279 0.00324 0.00430 0.00853 Eigenvalues --- 0.01006 0.01160 0.01351 0.01495 0.01629 Eigenvalues --- 0.01824 0.01911 0.02056 0.02068 0.02084 Eigenvalues --- 0.02127 0.02137 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02434 Eigenvalues --- 0.02487 0.02518 0.03217 0.03326 0.04510 Eigenvalues --- 0.04557 0.04778 0.05237 0.05494 0.05527 Eigenvalues --- 0.05661 0.05994 0.06343 0.06569 0.07195 Eigenvalues --- 0.07328 0.08235 0.09056 0.09348 0.12647 Eigenvalues --- 0.14702 0.15470 0.15825 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16041 0.16112 0.16770 0.18325 Eigenvalues --- 0.19320 0.21003 0.21131 0.22025 0.22166 Eigenvalues --- 0.22893 0.22935 0.23280 0.23512 0.23805 Eigenvalues --- 0.24117 0.24311 0.24737 0.24938 0.24977 Eigenvalues --- 0.25013 0.25124 0.25311 0.25882 0.26811 Eigenvalues --- 0.28458 0.28965 0.29610 0.30363 0.31330 Eigenvalues --- 0.32475 0.32771 0.33467 0.34425 0.34493 Eigenvalues --- 0.34626 0.34733 0.34898 0.35257 0.35319 Eigenvalues --- 0.35360 0.35387 0.35397 0.35437 0.35443 Eigenvalues --- 0.35675 0.35901 0.35978 0.36038 0.36453 Eigenvalues --- 0.39280 0.41075 0.41397 0.41777 0.42317 Eigenvalues --- 0.42942 0.44095 0.45383 0.46224 0.46517 Eigenvalues --- 0.46695 0.46914 0.46982 0.47217 0.47687 Eigenvalues --- 0.47844 0.47973 0.48683 0.51090 0.51684 Eigenvalues --- 0.52616 0.53109 0.54282 0.55543 0.58960 Eigenvalues --- 0.63879 0.64883 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.98579865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45466570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23319 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98644 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13319 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00001 -0.00001 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33739 0.00000 0.00000 0.00005 0.00005 2.33743 D64 -0.80360 0.00000 0.00000 0.00004 0.00004 -0.80357 D65 -1.81266 0.00000 0.00000 0.00005 0.00005 -1.81262 D66 1.32953 0.00000 0.00000 0.00004 0.00004 1.32957 D67 0.27500 0.00000 0.00000 0.00004 0.00004 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.012787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972878 6.691882 2 9 0 -2.042499 10.785558 2.824372 3 9 0 2.437554 9.519134 0.032419 4 8 0 1.047520 8.397419 4.476813 5 7 0 1.088616 11.135373 5.110543 6 7 0 2.078642 10.843444 5.978899 7 7 0 2.756063 12.416610 4.498236 8 7 0 -0.525811 7.362376 6.471547 9 7 0 3.815709 4.289779 11.927156 10 6 0 3.051728 11.639090 5.571737 11 6 0 1.512241 12.064731 4.232925 12 6 0 -0.149025 10.399695 5.133797 13 6 0 -0.089736 9.166104 4.189698 14 6 0 -1.387742 8.311802 4.361174 15 6 0 -1.367157 7.088611 3.437480 16 6 0 -1.515319 7.866023 5.789412 17 6 0 -2.201023 7.294466 8.052826 18 6 0 -0.885718 7.039709 7.759744 19 6 0 3.020135 4.760555 11.221763 20 6 0 0.115652 6.462882 8.663406 21 6 0 -0.086656 6.433756 10.050953 22 6 0 0.860682 5.874090 10.893469 23 6 0 2.039618 5.337501 10.355804 24 6 0 2.257465 5.370846 8.971705 25 6 0 1.301101 5.929654 8.137432 26 6 0 0.045826 9.650213 2.755026 27 6 0 1.187287 9.343376 2.014959 28 6 0 1.327447 9.829056 0.722527 29 6 0 0.361940 10.624956 0.121477 30 6 0 -0.782143 10.938184 0.849594 31 6 0 -0.919449 10.450144 2.139859 32 1 0 4.009164 11.663274 6.073721 33 1 0 0.888017 12.447571 3.438016 34 1 0 0.883794 7.976145 5.342362 35 1 0 -2.247599 8.940688 4.114306 36 1 0 -2.738619 7.099959 8.970156 37 1 0 -0.983359 6.870280 10.480064 38 1 0 0.701966 5.856556 11.966865 39 1 0 3.172417 4.956760 8.560390 40 1 0 1.461721 5.952134 7.064903 41 1 0 1.964085 8.734169 2.460245 42 1 0 0.507700 10.988525 -0.889980 43 1 0 -1.569449 11.556202 0.430760 44 1 0 -0.968704 11.062315 4.851988 45 1 0 -0.299195 10.072552 6.164127 46 1 0 -0.480908 6.483539 3.640646 47 1 0 -2.257152 6.472972 3.592358 48 1 0 -1.339878 7.401356 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789893 0.000000 5 N 5.402646 3.892664 5.497200 2.810639 0.000000 6 N 5.873975 5.190202 6.102724 3.050002 1.348857 7 N 7.592666 5.337448 5.332948 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743292 4.323681 9 N 9.347558 12.624359 13.066378 8.946685 10.038197 10 C 7.160624 5.850442 5.962840 3.965367 2.078518 11 C 6.566332 4.031933 4.998051 3.704676 1.346617 12 C 4.052663 3.011243 5.787040 2.423316 1.439971 13 C 4.016573 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745288 3.807809 5.654884 2.936641 5.020582 16 C 1.737581 4.194410 7.176416 2.928045 4.234382 17 C 1.716066 6.288847 9.528509 4.955543 5.850754 18 C 2.542776 6.302970 8.769449 4.044555 5.262198 19 C 8.187575 11.508567 12.173122 7.912796 9.039695 20 C 3.981365 7.578751 9.445943 4.705143 5.949930 21 C 4.703010 8.659502 10.782496 6.017754 6.920557 22 C 6.077383 9.882374 11.564397 6.897504 7.821463 23 C 6.762400 10.152216 11.145254 6.701484 7.876071 24 C 6.290490 9.251947 9.856550 5.552312 7.035948 25 C 4.973135 7.936503 8.936841 4.422024 6.025505 26 C 5.250414 2.378007 3.626311 2.353176 2.973478 27 C 6.422952 3.628575 2.350430 2.641041 3.578216 28 C 7.600883 4.085240 1.343368 4.027730 4.584560 29 C 7.841017 3.621154 2.353497 4.939727 5.067481 30 C 6.915770 2.347666 3.612191 4.791646 4.657715 31 C 5.583108 1.357314 4.071554 3.680218 3.650593 32 H 7.942149 6.924686 6.600350 4.689056 3.120255 33 H 6.760064 3.424437 4.751305 4.184288 2.135287 34 H 4.108087 4.774544 5.743734 0.976449 3.174336 35 H 2.853263 2.260430 6.240758 3.359221 4.115758 36 H 2.453349 7.199923 10.607937 6.017340 6.769705 37 H 4.429220 8.663764 11.308066 6.518868 7.163508 38 H 6.780964 10.743014 12.603879 7.916835 8.661672 39 H 7.116278 9.699079 9.699565 5.747079 7.376918 40 H 4.908822 7.322817 7.945538 3.584576 5.551999 41 H 6.564433 4.515917 2.595127 2.240544 3.681889 42 H 8.880136 4.510113 2.595046 5.983954 6.030365 43 H 7.353759 2.558719 4.512692 5.761682 5.398405 44 H 4.128074 2.311030 6.100184 3.362675 2.074789 45 H 3.458549 3.834247 6.737500 2.732534 2.040991 46 H 4.225564 4.648896 5.545409 2.588089 5.124798 47 H 3.521806 4.385690 6.632687 3.925127 5.936079 48 H 4.644691 3.483509 4.930927 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375353 6.341130 0.000000 9 N 9.019406 11.061513 7.619273 0.000000 10 C 1.321260 1.358072 5.647896 9.746148 0.000000 11 C 2.204717 1.319584 5.592605 11.178418 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273617 4.331230 2.941162 9.944813 4.230187 14 C 4.587163 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820096 3.160438 10.332964 6.692417 16 C 4.670921 6.373357 1.303110 8.881513 5.928013 17 C 5.933966 7.965185 2.304646 7.761420 7.254168 18 C 5.140743 7.267122 1.375900 6.858050 6.437791 19 C 8.085517 10.192680 6.473621 1.162818 8.901575 20 C 5.499930 7.730930 2.454549 5.391183 6.706123 21 C 6.380869 8.643394 3.723887 4.831690 7.550386 22 C 7.094428 9.343235 4.867314 3.508665 8.145964 23 C 7.033792 9.216191 5.076317 2.592560 7.976321 24 C 6.240048 8.360821 4.238350 3.511626 7.175063 25 C 5.423022 7.579001 2.857529 4.834713 6.499626 26 C 3.993682 4.247013 4.401533 11.272721 4.574378 27 C 4.330997 4.251174 5.169163 11.432370 4.625700 28 C 5.405804 4.795034 6.524592 12.744361 5.455657 29 C 6.107716 5.300742 7.194159 13.836078 6.161880 30 C 5.873911 5.293131 6.667717 13.713274 6.122782 31 C 4.886866 4.789396 5.334115 12.496519 5.381600 32 H 2.099530 2.149402 6.262746 9.416399 1.081321 33 H 3.232166 2.148167 6.087727 12.132042 3.144527 34 H 3.170843 4.892409 1.907553 8.095983 4.262595 35 H 5.080704 6.104594 3.318465 10.928645 6.122772 36 H 6.794653 8.857560 3.347899 7.720114 8.104386 37 H 6.739612 8.973702 4.064445 5.637740 7.944505 38 H 7.913282 10.150569 5.828675 3.485938 8.936260 39 H 6.520237 8.504340 4.881305 3.491963 7.321212 40 H 5.048258 7.074782 2.508213 5.652096 6.090906 41 H 4.104033 4.282640 4.916497 10.620900 4.393508 42 H 7.047723 6.010610 8.270984 14.835602 6.974890 43 H 6.678206 5.999560 7.427547 14.627643 6.913160 44 H 3.256401 3.979088 4.063087 10.900268 4.124873 45 H 2.506530 4.195760 2.736954 9.142505 3.746151 46 H 5.570233 6.812838 2.964518 9.588521 6.541279 47 H 6.602705 7.828140 3.475387 10.541102 7.667524 48 H 6.034202 6.809735 4.161731 11.278818 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481512 17 C 7.150902 4.730103 4.783756 3.914677 4.694585 18 C 6.590865 4.327566 4.230883 3.663404 4.349269 19 C 10.220988 8.882951 8.861721 8.894292 9.233810 20 C 7.277385 5.294024 5.231029 4.918120 5.468141 21 C 8.253108 6.317514 6.466842 6.131351 6.768052 22 C 9.116546 7.394216 7.528691 7.325894 7.875918 23 C 9.111718 7.595086 7.563942 7.518567 7.907952 24 C 8.235260 6.768313 6.540714 6.572196 6.834929 25 C 7.275227 5.577271 5.290902 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004008 27 C 3.525725 3.553687 2.528182 3.633131 3.692251 28 C 4.165967 4.686673 3.803838 4.786863 4.705518 29 C 4.505569 5.043330 4.345421 5.136837 5.146979 30 C 4.240310 4.364081 3.843954 4.426716 4.675319 31 C 3.591787 3.091887 2.557151 3.118661 3.631001 32 H 3.127989 4.446416 5.156198 6.579648 7.535392 33 H 1.080788 2.853931 3.505574 4.809977 5.814143 34 H 4.282795 2.642690 1.921561 2.497052 3.079459 35 H 4.889797 2.751741 2.170915 1.093524 2.159505 36 H 8.072183 5.684357 5.842801 4.953398 5.700135 37 H 8.499240 6.460299 6.755596 6.299391 7.056412 38 H 9.950468 8.249553 8.489065 8.260851 8.862823 39 H 8.485658 7.238719 6.889351 7.048742 7.169150 40 H 6.736950 5.109253 4.582949 4.582316 4.738388 41 H 3.799895 3.793032 2.719514 3.876425 3.841878 42 H 5.330242 6.088013 5.429666 6.191297 6.119749 43 H 4.920556 5.047145 4.693797 5.099735 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745144 4.180795 46 H 5.955933 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219634 6.713636 27 C 4.871668 7.220424 6.527388 10.446378 7.324445 28 C 6.132548 8.521005 7.886760 11.780868 8.709600 29 C 6.577333 8.975926 8.529583 12.832520 9.505161 30 C 5.863234 8.196124 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573836 11.418088 7.715333 32 H 6.709684 7.846640 6.941174 8.667644 6.993567 33 H 5.682928 7.575825 7.146218 11.145531 7.982339 34 H 2.442893 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645712 10.047738 9.610021 13.848981 10.578390 43 H 6.506574 8.755408 8.635983 13.553260 9.826390 44 H 3.375476 5.095160 4.964201 9.808009 6.071039 45 H 2.547183 3.860298 3.476801 8.050773 4.410013 46 H 2.756531 4.804553 4.176142 8.526389 5.058105 47 H 2.705172 4.535833 4.423702 9.433449 5.598735 48 H 3.435112 5.728533 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963622 7.864568 6.662474 27 C 8.640950 9.537848 9.292104 8.082240 7.010786 28 C 10.027326 10.922805 10.652759 9.422819 8.377759 29 C 10.787117 11.783687 11.641015 10.465431 9.337206 30 C 10.268328 11.367644 11.388503 10.305492 9.085034 31 C 8.911247 10.036674 10.119138 9.086593 7.831766 32 H 7.742220 8.164408 7.888647 7.145727 6.668351 33 H 8.991489 9.939576 9.986744 9.087197 8.046016 34 H 5.048917 5.935820 5.782126 4.674045 3.489224 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192453 8.973116 8.595517 7.334653 6.366734 42 H 11.866052 12.850358 12.678663 11.483590 10.378624 43 H 10.999374 12.151551 12.255778 11.218362 9.964481 44 H 7.016466 8.170913 8.492083 7.731304 6.503104 45 H 5.328548 6.429547 6.742471 6.043596 4.859885 46 H 6.422612 7.400995 7.263594 6.095651 4.868617 47 H 6.813666 7.961518 8.092943 7.108715 5.797763 48 H 7.822462 8.915000 8.895403 7.770294 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547450 5.460628 6.260290 7.057588 7.125579 33 H 3.000162 3.427926 3.797841 3.820748 3.430395 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758780 4.045722 5.007427 5.058571 4.098279 36 H 7.272192 8.295808 9.591885 10.016896 9.192567 37 H 8.274265 9.082175 10.454841 11.099899 10.456303 38 H 9.984004 10.556225 11.941823 12.773664 12.313376 39 H 8.093597 8.125626 9.411444 10.547155 10.529593 40 H 5.852827 6.089151 7.434668 8.441324 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933522 4.008662 45 H 3.452445 4.467317 5.684739 6.103759 5.406183 46 H 3.330104 3.688414 4.793543 5.499662 5.265412 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421695 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888532 4.860061 0.000000 35 H 2.817957 7.099215 4.752650 3.499155 0.000000 36 H 7.822153 8.645562 8.506116 5.201006 5.216192 37 H 9.076262 8.204507 9.175982 5.577202 6.812324 38 H 10.968140 8.909808 10.780415 6.957713 8.937253 39 H 9.388496 7.201458 9.357854 4.970934 8.063245 40 H 7.082240 6.331590 7.461510 2.719884 5.603260 41 H 3.370755 5.081261 3.987896 3.169894 4.529554 42 H 3.392128 7.823596 4.583122 6.932385 6.068624 43 H 2.137027 7.935703 3.984629 6.554314 4.568294 44 H 2.780796 5.160711 2.713975 3.632720 2.584773 45 H 4.089257 4.593530 3.805504 2.543557 3.046172 46 H 4.263641 7.273943 6.122474 2.643127 3.063190 47 H 4.440394 8.506651 6.753646 3.897125 2.522329 48 H 3.087821 7.768079 5.614740 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195426 8.745227 10.012464 7.276032 5.403236 42 H 11.085207 12.184461 13.844613 11.523558 9.463379 43 H 9.702904 11.103597 13.066255 11.494729 9.198120 44 H 5.982656 7.017735 8.972878 8.257053 6.076010 45 H 4.760347 5.417559 7.242149 6.630648 4.570565 46 H 5.820731 6.868745 8.433162 6.315197 3.972623 47 H 5.435590 7.015761 8.903299 7.514017 5.114671 48 H 6.733539 8.114915 9.912833 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489107 0.000000 45 H 4.542296 7.158946 6.056918 1.774706 0.000000 46 H 3.526566 6.465201 6.100835 4.761353 4.391126 47 H 4.920725 6.937289 6.025600 4.930399 4.837827 48 H 3.563347 5.200212 4.599524 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922120596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378380795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000036 -0.000017 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1293. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2648 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000003030 -0.000002143 2 9 -0.000000256 -0.000001496 -0.000000915 3 9 0.000002403 0.000002900 0.000001470 4 8 0.000000669 0.000000730 0.000000501 5 7 -0.000002000 0.000000746 0.000000862 6 7 -0.000002162 0.000001389 0.000001612 7 7 -0.000002814 0.000002192 0.000002156 8 7 0.000000295 -0.000000963 -0.000000788 9 7 -0.000000328 0.000001536 0.000001221 10 6 -0.000002652 0.000002191 0.000002366 11 6 -0.000002177 0.000001371 0.000001455 12 6 -0.000001483 -0.000000441 0.000000076 13 6 0.000000370 -0.000000020 -0.000000120 14 6 0.000000771 -0.000001279 -0.000001054 15 6 0.000002459 -0.000001008 -0.000001334 16 6 0.000000281 -0.000001532 -0.000001318 17 6 -0.000000502 -0.000002598 -0.000001742 18 6 -0.000000118 -0.000001557 -0.000000990 19 6 -0.000000297 0.000001103 0.000000821 20 6 -0.000000165 -0.000000845 -0.000000585 21 6 -0.000000999 -0.000001317 -0.000000706 22 6 -0.000001041 -0.000000667 -0.000000221 23 6 -0.000000276 0.000000397 0.000000365 24 6 0.000000498 0.000000889 0.000000449 25 6 0.000000586 0.000000268 0.000000087 26 6 0.000000680 0.000000324 -0.000000024 27 6 0.000001360 0.000001455 0.000000660 28 6 0.000001793 0.000001750 0.000000946 29 6 0.000001460 0.000001136 0.000000408 30 6 0.000000727 0.000000037 -0.000000201 31 6 0.000000336 -0.000000413 -0.000000215 32 1 -0.000002994 0.000002965 0.000002854 33 1 -0.000002042 0.000000850 0.000001199 34 1 0.000000564 0.000000515 0.000000208 35 1 0.000000447 -0.000001869 -0.000001476 36 1 -0.000000912 -0.000003305 -0.000002140 37 1 -0.000001619 -0.000002143 -0.000001116 38 1 -0.000001664 -0.000001039 -0.000000332 39 1 0.000001128 0.000001721 0.000000970 40 1 0.000001189 0.000000592 0.000000157 41 1 0.000001583 0.000002030 0.000001001 42 1 0.000001745 0.000001471 0.000000593 43 1 0.000000450 -0.000000539 -0.000000527 44 1 -0.000001746 -0.000000969 -0.000000280 45 1 -0.000001726 -0.000000663 -0.000000073 46 1 0.000002775 -0.000000301 -0.000000928 47 1 0.000002824 -0.000001794 -0.000001984 48 1 0.000002783 -0.000000773 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001411 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 0.000000045 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 62 DE= 1.05D-11 DEPred=-2.01D-11 R=-5.20D-01 Trust test=-5.20D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00224 0.00268 0.00320 0.00447 0.00853 Eigenvalues --- 0.01006 0.01152 0.01353 0.01514 0.01629 Eigenvalues --- 0.01824 0.01911 0.02056 0.02068 0.02094 Eigenvalues --- 0.02127 0.02136 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02437 Eigenvalues --- 0.02487 0.02516 0.03214 0.03326 0.04509 Eigenvalues --- 0.04539 0.04778 0.05240 0.05496 0.05533 Eigenvalues --- 0.05661 0.05988 0.06437 0.06594 0.07175 Eigenvalues --- 0.07362 0.08236 0.09060 0.09362 0.12656 Eigenvalues --- 0.14692 0.15487 0.15829 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16042 0.16114 0.16758 0.18328 Eigenvalues --- 0.19339 0.21011 0.21130 0.22026 0.22176 Eigenvalues --- 0.22867 0.22944 0.23300 0.23514 0.23806 Eigenvalues --- 0.24106 0.24299 0.24733 0.24926 0.24973 Eigenvalues --- 0.25013 0.25124 0.25310 0.25882 0.26848 Eigenvalues --- 0.28458 0.28988 0.29643 0.30382 0.31334 Eigenvalues --- 0.32485 0.32787 0.33477 0.34425 0.34494 Eigenvalues --- 0.34621 0.34733 0.34898 0.35257 0.35315 Eigenvalues --- 0.35360 0.35385 0.35398 0.35439 0.35444 Eigenvalues --- 0.35674 0.35901 0.35979 0.36055 0.36456 Eigenvalues --- 0.39266 0.41097 0.41405 0.41789 0.42319 Eigenvalues --- 0.42923 0.44121 0.45383 0.46229 0.46534 Eigenvalues --- 0.46700 0.46916 0.46986 0.47234 0.47694 Eigenvalues --- 0.47854 0.47974 0.48701 0.51118 0.51603 Eigenvalues --- 0.52620 0.53137 0.54295 0.55566 0.58965 Eigenvalues --- 0.63884 0.64991 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.03091050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24377573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03616 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.898502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972923 6.691896 2 9 0 -2.042503 10.785541 2.824363 3 9 0 2.437566 9.519140 0.032425 4 8 0 1.047528 8.397431 4.476822 5 7 0 1.088601 11.135391 5.110539 6 7 0 2.078628 10.843475 5.978898 7 7 0 2.756037 12.416641 4.498230 8 7 0 -0.525809 7.362369 6.471547 9 7 0 3.815692 4.289720 11.927142 10 6 0 3.051707 11.639128 5.571735 11 6 0 1.512219 12.064750 4.232918 12 6 0 -0.149033 10.399702 5.133793 13 6 0 -0.089732 9.166107 4.189699 14 6 0 -1.387734 8.311798 4.361174 15 6 0 -1.367136 7.088601 3.437489 16 6 0 -1.515313 7.866029 5.789415 17 6 0 -2.201009 7.294509 8.052841 18 6 0 -0.885711 7.039722 7.759750 19 6 0 3.020123 4.760510 11.221753 20 6 0 0.115655 6.462882 8.663409 21 6 0 -0.086644 6.433768 10.050956 22 6 0 0.860690 5.874087 10.893468 23 6 0 2.039611 5.337471 10.355798 24 6 0 2.257448 5.370804 8.971698 25 6 0 1.301089 5.929627 8.137428 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187296 9.343380 2.014963 28 6 0 1.327455 9.829056 0.722529 29 6 0 0.361943 10.624946 0.121473 30 6 0 -0.782144 10.938168 0.849587 31 6 0 -0.919449 10.450132 2.139853 32 1 0 4.009141 11.663324 6.073721 33 1 0 0.887993 12.447580 3.438007 34 1 0 0.883799 7.976152 5.342368 35 1 0 -2.247594 8.940677 4.114299 36 1 0 -2.738601 7.100021 8.970177 37 1 0 -0.983335 6.870311 10.480072 38 1 0 0.701981 5.856563 11.966867 39 1 0 3.172388 4.956696 8.560377 40 1 0 1.461700 5.952097 7.064898 41 1 0 1.964098 8.734180 2.460253 42 1 0 0.507703 10.988513 -0.889984 43 1 0 -1.569454 11.556178 0.430749 44 1 0 -0.968717 11.062313 4.851980 45 1 0 -0.299202 10.072562 6.164124 46 1 0 -0.480886 6.483534 3.640664 47 1 0 -2.257130 6.472958 3.592364 48 1 0 -1.339852 7.401339 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876304 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789896 0.000000 5 N 5.402611 3.892660 5.497200 2.810642 0.000000 6 N 5.873943 5.190199 6.102724 3.050005 1.348857 7 N 7.592631 5.337444 5.332949 4.367323 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323697 9 N 9.347558 12.624370 13.066382 8.946691 10.038242 10 C 7.160591 5.850439 5.962841 3.965371 2.078518 11 C 6.566297 4.031929 4.998053 3.704680 1.346617 12 C 4.052629 3.011240 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745307 3.807809 5.654886 2.936640 5.020583 16 C 1.737580 4.194403 7.176417 2.928044 4.234379 17 C 1.716066 6.288832 9.528506 4.955536 5.850730 18 C 2.542776 6.302966 8.769449 4.044552 5.262199 19 C 8.187576 11.508577 12.173126 7.912800 9.039736 20 C 3.981365 7.578752 9.445944 4.705143 5.949945 21 C 4.703011 8.659502 10.782492 6.017748 6.920563 22 C 6.077384 9.882377 11.564394 6.897501 7.821479 23 C 6.762400 10.152223 11.145257 6.701487 7.876105 24 C 6.290489 9.251955 9.856558 5.552322 7.035994 25 C 4.973134 7.936509 8.936849 4.422034 6.025545 26 C 5.250402 2.378007 3.626311 2.353177 2.973478 27 C 6.422946 3.628575 2.350430 2.641043 3.578216 28 C 7.600876 4.085240 1.343368 4.027732 4.584560 29 C 7.841007 3.621154 2.353497 4.939728 5.067480 30 C 6.915756 2.347666 3.612191 4.791647 4.657713 31 C 5.583092 1.357314 4.071554 3.680218 3.650591 32 H 7.942118 6.924682 6.600351 4.689061 3.120255 33 H 6.760029 3.424433 4.751308 4.184292 2.135286 34 H 4.108078 4.774543 5.743736 0.976449 3.174347 35 H 2.853261 2.260425 6.240756 3.359221 4.115757 36 H 2.453349 7.199906 10.607933 6.017332 6.769674 37 H 4.429222 8.663761 11.308058 6.518858 7.163498 38 H 6.780965 10.743016 12.603873 7.916828 8.661681 39 H 7.116277 9.699091 9.699579 5.747095 7.376979 40 H 4.908821 7.322824 7.945551 3.584596 5.552050 41 H 6.564430 4.515917 2.595127 2.240547 3.681891 42 H 8.880126 4.510113 2.595046 5.983956 6.030364 43 H 7.353743 2.558719 4.512693 5.761683 5.398403 44 H 4.128034 2.311027 6.100185 3.362675 2.074789 45 H 3.458510 3.834246 6.737500 2.732533 2.040991 46 H 4.225582 4.648898 5.545417 2.588090 5.124801 47 H 3.521839 4.385688 6.632688 3.925127 5.936080 48 H 4.644709 3.483513 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375373 6.341148 0.000000 9 N 9.019462 11.061574 7.619272 0.000000 10 C 1.321260 1.358072 5.647915 9.746213 0.000000 11 C 2.204717 1.319584 5.592620 11.178468 2.084132 12 C 2.423553 3.593246 3.340200 9.959945 3.460160 13 C 3.273619 4.331231 2.941167 9.944823 4.230188 14 C 4.587165 5.834326 2.469413 10.024800 5.678487 15 C 5.694834 6.820098 3.160425 10.332940 6.692420 16 C 4.670921 6.373355 1.303110 8.881513 5.928013 17 C 5.933944 7.965161 2.304645 7.761420 7.254145 18 C 5.140747 7.267125 1.375900 6.858050 6.437795 19 C 8.085568 10.192735 6.473620 1.162818 8.901634 20 C 5.499951 7.730949 2.454549 5.391183 6.706145 21 C 6.380876 8.643401 3.723888 4.831690 7.550394 22 C 7.094448 9.343255 4.867315 3.508666 8.145987 23 C 7.033836 9.216236 5.076317 2.592560 7.976370 24 C 6.240109 8.360880 4.238349 3.511626 7.175130 25 C 5.423074 7.579049 2.857528 4.834713 6.499681 26 C 3.993683 4.247013 4.401536 11.272729 4.574379 27 C 4.330998 4.251176 5.169166 11.432376 4.625701 28 C 5.405804 4.795035 6.524594 12.744367 5.455658 29 C 6.107715 5.300741 7.194160 13.836086 6.161878 30 C 5.873910 5.293128 6.667719 13.713284 6.122780 31 C 4.886865 4.789394 5.334117 12.496529 5.381598 32 H 2.099530 2.149402 6.262767 9.416474 1.081321 33 H 3.232166 2.148167 6.087740 12.132086 3.144527 34 H 3.170856 4.892421 1.907556 8.095988 4.262608 35 H 5.080705 6.104593 3.318466 10.928648 6.122773 36 H 6.794622 8.857528 3.347899 7.720115 8.104355 37 H 6.739601 8.973690 4.064447 5.637740 7.944492 38 H 7.913293 10.150581 5.828676 3.485939 8.936273 39 H 6.520315 8.504420 4.881304 3.491962 7.321300 40 H 5.048324 7.074844 2.508211 5.652096 6.090975 41 H 4.104035 4.282643 4.916500 10.620904 4.393510 42 H 7.047722 6.010608 8.270986 14.835610 6.974889 43 H 6.678204 5.999557 7.427548 14.627654 6.913158 44 H 3.256401 3.979088 4.063096 10.900298 4.124873 45 H 2.506530 4.195760 2.736970 9.142537 3.746151 46 H 5.570236 6.812844 2.964501 9.588488 6.541284 47 H 6.602708 7.828141 3.475373 10.541072 7.667527 48 H 6.034202 6.809735 4.161719 11.278792 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952297 2.506307 1.501619 2.481513 17 C 7.150879 4.730081 4.783747 3.914677 4.694594 18 C 6.590866 4.327564 4.230882 3.663403 4.349265 19 C 10.221032 8.882978 8.861730 8.894289 9.233787 20 C 7.277401 5.294034 5.231031 4.918118 5.468129 21 C 8.253114 6.317517 6.466840 6.131350 6.768044 22 C 9.116563 7.394227 7.528693 7.325893 7.875905 23 C 9.111755 7.595109 7.563949 7.518565 7.907931 24 C 8.235309 6.768344 6.540725 6.572193 6.834903 25 C 7.275267 5.577298 5.290912 5.211967 5.527393 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686673 3.803838 4.786863 4.705521 29 C 4.505568 5.043330 4.345421 5.136836 5.146981 30 C 4.240309 4.364080 3.843954 4.426714 4.675320 31 C 3.591785 3.091886 2.557151 3.118659 3.631002 32 H 3.127990 4.446416 5.156199 6.579651 7.535395 33 H 1.080788 2.853931 3.505575 4.809976 5.814144 34 H 4.282805 2.642695 1.921562 2.497050 3.079452 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072151 5.684329 5.842789 4.953398 5.700148 37 H 8.499230 6.460291 6.755590 6.299391 7.056411 38 H 9.950478 8.249559 8.489065 8.260850 8.862813 39 H 8.485722 7.238758 6.889368 7.048739 7.169120 40 H 6.737001 5.109287 4.582965 4.582312 4.738359 41 H 3.799898 3.793033 2.719515 3.876426 3.841880 42 H 5.330241 6.088012 5.429666 6.191296 6.119752 43 H 4.920554 5.047144 4.693797 5.099732 5.388939 44 H 2.746482 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218075 5.720987 10.219641 6.713638 27 C 4.871668 7.220419 6.527387 10.446384 7.324446 28 C 6.132547 8.521000 7.886759 11.780873 8.709601 29 C 6.577330 8.975919 8.529581 12.832526 9.505161 30 C 5.863231 8.196114 7.934668 12.657113 9.049311 31 C 4.511313 6.823765 6.573833 11.418096 7.715334 32 H 6.709685 7.846618 6.941179 8.667712 6.993591 33 H 5.682923 7.575801 7.146218 11.145570 7.982352 34 H 2.442891 4.162612 3.138759 7.033591 3.729523 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727339 4.585742 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024119 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678281 6.859641 42 H 7.645710 10.047731 9.610019 13.848987 10.578391 43 H 6.506569 8.755397 8.635980 13.553269 9.826390 44 H 3.375468 5.095135 4.964198 9.808036 6.071048 45 H 2.547179 3.860271 3.476799 8.050803 4.410025 46 H 2.756530 4.804561 4.176134 8.526358 5.058087 47 H 2.705175 4.535851 4.423699 9.433422 5.598723 48 H 3.435112 5.728542 5.400638 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008738 8.963628 7.864578 6.662483 27 C 8.640947 9.537847 9.292108 8.082249 7.010795 28 C 10.027323 10.922804 10.652763 9.422827 8.377766 29 C 10.787115 11.783687 11.641020 10.465439 9.337213 30 C 10.268327 11.367645 11.388509 10.305500 9.085041 31 C 8.911246 10.036676 10.119144 9.086603 7.831773 32 H 7.742230 8.164433 7.888704 7.145804 6.668412 33 H 8.991494 9.939591 9.986777 9.087239 8.046051 34 H 5.048912 5.935817 5.782129 4.674054 3.489235 35 H 6.796926 8.063655 8.385674 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595520 7.334662 6.366743 42 H 11.866050 12.850358 12.678668 11.483598 10.378630 43 H 10.999373 12.151554 12.255785 11.218371 9.964487 44 H 7.016469 8.170924 8.492106 7.731332 6.503127 45 H 5.328552 6.429559 6.742496 6.043630 4.859915 46 H 6.422597 7.400974 7.263566 6.095618 4.868586 47 H 6.813660 7.961505 8.092919 7.108683 5.797735 48 H 7.822454 8.914986 8.895382 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547450 5.460629 6.260290 7.057587 7.125577 33 H 3.000163 3.427929 3.797843 3.820748 3.430394 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007424 5.058567 4.098275 36 H 7.272182 8.295802 9.591879 10.016887 9.192555 37 H 8.274259 9.082168 10.454834 11.099893 10.456298 38 H 9.984003 10.556221 11.941819 12.773662 12.313376 39 H 8.093611 8.125640 9.411457 10.547168 10.529606 40 H 5.852839 6.089166 7.434680 8.441334 8.278032 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008661 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330109 3.688422 4.793550 5.499669 5.265418 47 H 4.012442 4.753061 5.687582 6.012123 5.443942 48 H 2.666550 3.209199 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421694 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888545 4.860070 0.000000 35 H 2.817953 7.099217 4.752647 3.499154 0.000000 36 H 7.822140 8.645532 8.506085 5.200998 5.216192 37 H 9.076257 8.204494 9.175973 5.577192 6.812329 38 H 10.968140 8.909823 10.780425 6.957708 8.937257 39 H 9.388508 7.201560 9.357910 4.970949 8.063244 40 H 7.082249 6.331667 7.461554 2.719904 5.603258 41 H 3.370755 5.081263 3.987900 3.169896 4.529553 42 H 3.392128 7.823595 4.583122 6.932386 6.068619 43 H 2.137027 7.935701 3.984626 6.554315 4.568289 44 H 2.780795 5.160711 2.713975 3.632724 2.584770 45 H 4.089256 4.593531 3.805504 2.543562 3.046174 46 H 4.263645 7.273949 6.122479 2.643117 3.063190 47 H 4.440393 8.506655 6.753646 3.897119 2.522328 48 H 3.087824 7.768080 5.614741 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745219 10.012458 7.276047 5.403253 42 H 11.085199 12.184456 13.844611 11.523571 9.463389 43 H 9.702890 11.103593 13.066256 11.494741 9.198128 44 H 5.982624 7.017729 8.972886 8.257089 6.076038 45 H 4.760315 5.417551 7.242157 6.630690 4.570602 46 H 5.820742 6.868737 8.433144 6.315158 3.972586 47 H 5.435613 7.015765 8.903290 7.513977 5.114634 48 H 6.733550 8.114913 9.912822 8.025282 5.639138 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489106 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526574 6.465208 6.100840 4.761352 4.391125 47 H 4.920727 6.937289 6.025598 4.930397 4.837827 48 H 3.563345 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920398879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376659013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2633 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3476. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 365. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000355 -0.000003092 -0.000002098 2 9 -0.000000372 -0.000001401 -0.000000980 3 9 0.000002408 0.000002881 0.000001483 4 8 0.000000718 0.000000872 0.000000281 5 7 -0.000001900 0.000000580 0.000001163 6 7 -0.000002392 0.000001325 0.000001399 7 7 -0.000002563 0.000002297 0.000002341 8 7 0.000000441 -0.000000916 -0.000000722 9 7 -0.000000320 0.000001591 0.000001219 10 6 -0.000002726 0.000002296 0.000002192 11 6 -0.000002225 0.000001171 0.000001428 12 6 -0.000001266 -0.000000197 0.000000142 13 6 0.000000142 -0.000000151 -0.000000113 14 6 0.000000814 -0.000001167 -0.000001139 15 6 0.000002394 -0.000001028 -0.000001306 16 6 0.000000434 -0.000001651 -0.000001183 17 6 -0.000000553 -0.000002705 -0.000001765 18 6 -0.000000143 -0.000001447 -0.000001129 19 6 -0.000000363 0.000001073 0.000000778 20 6 -0.000000238 -0.000000850 -0.000000526 21 6 -0.000001009 -0.000001291 -0.000000640 22 6 -0.000001033 -0.000000711 -0.000000223 23 6 -0.000000227 0.000000402 0.000000377 24 6 0.000000599 0.000000858 0.000000562 25 6 0.000000565 0.000000243 0.000000001 26 6 0.000000653 0.000000336 0.000000141 27 6 0.000001374 0.000001418 0.000000700 28 6 0.000001779 0.000001849 0.000000753 29 6 0.000001384 0.000001125 0.000000524 30 6 0.000000747 0.000000012 -0.000000156 31 6 0.000000442 -0.000000343 -0.000000475 32 1 -0.000003017 0.000002936 0.000002845 33 1 -0.000002116 0.000000902 0.000001088 34 1 0.000000492 0.000000452 0.000000269 35 1 0.000000471 -0.000001911 -0.000001441 36 1 -0.000000922 -0.000003295 -0.000002139 37 1 -0.000001625 -0.000002149 -0.000001148 38 1 -0.000001673 -0.000001041 -0.000000344 39 1 0.000001123 0.000001757 0.000000957 40 1 0.000001200 0.000000628 0.000000125 41 1 0.000001663 0.000001941 0.000001041 42 1 0.000001748 0.000001454 0.000000625 43 1 0.000000505 -0.000000565 -0.000000500 44 1 -0.000001767 -0.000000977 -0.000000241 45 1 -0.000001732 -0.000000695 -0.000000056 46 1 0.000002818 -0.000000311 -0.000000901 47 1 0.000002850 -0.000001762 -0.000001974 48 1 0.000002773 -0.000000745 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 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 63 DE= -6.09D-11 DEPred=-8.90D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00245 0.00276 0.00324 0.00432 0.00852 Eigenvalues --- 0.01005 0.01162 0.01351 0.01496 0.01629 Eigenvalues --- 0.01824 0.01911 0.02056 0.02068 0.02084 Eigenvalues --- 0.02127 0.02137 0.02170 0.02171 0.02182 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02434 Eigenvalues --- 0.02488 0.02521 0.03217 0.03325 0.04510 Eigenvalues --- 0.04552 0.04777 0.05237 0.05495 0.05529 Eigenvalues --- 0.05661 0.05993 0.06360 0.06575 0.07179 Eigenvalues --- 0.07344 0.08235 0.09057 0.09354 0.12651 Eigenvalues --- 0.14717 0.15476 0.15827 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16042 0.16113 0.16779 0.18332 Eigenvalues --- 0.19330 0.21011 0.21130 0.22025 0.22169 Eigenvalues --- 0.22894 0.22937 0.23284 0.23516 0.23804 Eigenvalues --- 0.24113 0.24301 0.24736 0.24935 0.24975 Eigenvalues --- 0.25013 0.25125 0.25312 0.25882 0.26818 Eigenvalues --- 0.28461 0.28975 0.29621 0.30371 0.31330 Eigenvalues --- 0.32479 0.32744 0.33472 0.34427 0.34493 Eigenvalues --- 0.34625 0.34731 0.34898 0.35260 0.35325 Eigenvalues --- 0.35360 0.35387 0.35398 0.35437 0.35443 Eigenvalues --- 0.35676 0.35901 0.35980 0.36040 0.36448 Eigenvalues --- 0.39300 0.41094 0.41396 0.41795 0.42317 Eigenvalues --- 0.42942 0.44093 0.45383 0.46231 0.46520 Eigenvalues --- 0.46695 0.46916 0.46985 0.47225 0.47698 Eigenvalues --- 0.47851 0.47969 0.48692 0.51082 0.51691 Eigenvalues --- 0.52617 0.53124 0.54281 0.55547 0.58957 Eigenvalues --- 0.63876 0.64877 1.26074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.14003701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45210423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.511134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972879 6.691882 2 9 0 -2.042499 10.785558 2.824372 3 9 0 2.437553 9.519134 0.032418 4 8 0 1.047521 8.397420 4.476814 5 7 0 1.088616 11.135373 5.110544 6 7 0 2.078641 10.843444 5.978900 7 7 0 2.756064 12.416609 4.498238 8 7 0 -0.525811 7.362376 6.471547 9 7 0 3.815709 4.289778 11.927155 10 6 0 3.051727 11.639089 5.571739 11 6 0 1.512242 12.064731 4.232926 12 6 0 -0.149025 10.399696 5.133797 13 6 0 -0.089736 9.166104 4.189698 14 6 0 -1.387742 8.311802 4.361173 15 6 0 -1.367156 7.088611 3.437480 16 6 0 -1.515319 7.866023 5.789412 17 6 0 -2.201023 7.294467 8.052826 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020136 4.760555 11.221763 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086656 6.433756 10.050953 22 6 0 0.860682 5.874090 10.893468 23 6 0 2.039618 5.337501 10.355804 24 6 0 2.257465 5.370846 8.971705 25 6 0 1.301101 5.929655 8.137432 26 6 0 0.045826 9.650213 2.755026 27 6 0 1.187287 9.343376 2.014959 28 6 0 1.327447 9.829056 0.722527 29 6 0 0.361939 10.624956 0.121476 30 6 0 -0.782144 10.938183 0.849594 31 6 0 -0.919449 10.450144 2.139859 32 1 0 4.009163 11.663273 6.073724 33 1 0 0.888019 12.447571 3.438017 34 1 0 0.883794 7.976146 5.342362 35 1 0 -2.247599 8.940688 4.114306 36 1 0 -2.738618 7.099961 8.970157 37 1 0 -0.983359 6.870280 10.480064 38 1 0 0.701966 5.856556 11.966865 39 1 0 3.172417 4.956760 8.560389 40 1 0 1.461721 5.952135 7.064903 41 1 0 1.964085 8.734169 2.460245 42 1 0 0.507699 10.988525 -0.889981 43 1 0 -1.569450 11.556201 0.430760 44 1 0 -0.968703 11.062315 4.851987 45 1 0 -0.299196 10.072553 6.164126 46 1 0 -0.480907 6.483539 3.640646 47 1 0 -2.257152 6.472972 3.592357 48 1 0 -1.339877 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789894 0.000000 5 N 5.402645 3.892664 5.497201 2.810639 0.000000 6 N 5.873973 5.190202 6.102726 3.050002 1.348857 7 N 7.592664 5.337449 5.332950 4.367318 2.190175 8 N 2.554329 5.226892 7.409150 2.743291 4.323680 9 N 9.347558 12.624358 13.066378 8.946685 10.038197 10 C 7.160622 5.850443 5.962843 3.965366 2.078518 11 C 6.566331 4.031934 4.998052 3.704675 1.346617 12 C 4.052662 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745288 3.807809 5.654883 2.936641 5.020582 16 C 1.737581 4.194409 7.176416 2.928044 4.234382 17 C 1.716066 6.288846 9.528509 4.955543 5.850752 18 C 2.542776 6.302970 8.769449 4.044554 5.262197 19 C 8.187575 11.508567 12.173122 7.912796 9.039694 20 C 3.981365 7.578751 9.445944 4.705143 5.949929 21 C 4.703010 8.659502 10.782496 6.017753 6.920556 22 C 6.077383 9.882373 11.564397 6.897504 7.821462 23 C 6.762400 10.152215 11.145254 6.701484 7.876070 24 C 6.290490 9.251946 9.856550 5.552312 7.035947 25 C 4.973135 7.936502 8.936841 4.422024 6.025504 26 C 5.250413 2.378007 3.626311 2.353176 2.973479 27 C 6.422952 3.628575 2.350430 2.641041 3.578217 28 C 7.600883 4.085240 1.343368 4.027730 4.584561 29 C 7.841017 3.621154 2.353497 4.939727 5.067483 30 C 6.915769 2.347666 3.612191 4.791646 4.657716 31 C 5.583107 1.357314 4.071554 3.680218 3.650593 32 H 7.942147 6.924686 6.600353 4.689056 3.120255 33 H 6.760064 3.424439 4.751305 4.184288 2.135287 34 H 4.108086 4.774543 5.743735 0.976449 3.174336 35 H 2.853263 2.260430 6.240758 3.359221 4.115758 36 H 2.453349 7.199922 10.607937 6.017340 6.769703 37 H 4.429220 8.663764 11.308066 6.518868 7.163508 38 H 6.780964 10.743013 12.603879 7.916834 8.661671 39 H 7.116278 9.699079 9.699565 5.747078 7.376918 40 H 4.908822 7.322816 7.945538 3.584576 5.551998 41 H 6.564433 4.515917 2.595127 2.240545 3.681890 42 H 8.880135 4.510113 2.595046 5.983955 6.030366 43 H 7.353758 2.558719 4.512692 5.761683 5.398406 44 H 4.128074 2.311029 6.100183 3.362675 2.074789 45 H 3.458547 3.834246 6.737501 2.732534 2.040991 46 H 4.225564 4.648896 5.545409 2.588089 5.124798 47 H 3.521806 4.385690 6.632686 3.925127 5.936079 48 H 4.644691 3.483509 4.930926 3.323393 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375352 6.341130 0.000000 9 N 9.019405 11.061511 7.619273 0.000000 10 C 1.321260 1.358072 5.647894 9.746145 0.000000 11 C 2.204717 1.319584 5.592605 11.178417 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273618 4.331230 2.941162 9.944813 4.230187 14 C 4.587163 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820097 3.160438 10.332964 6.692417 16 C 4.670920 6.373357 1.303110 8.881513 5.928012 17 C 5.933964 7.965183 2.304646 7.761420 7.254166 18 C 5.140742 7.267121 1.375900 6.858050 6.437789 19 C 8.085515 10.192678 6.473621 1.162818 8.901573 20 C 5.499928 7.730929 2.454549 5.391183 6.706121 21 C 6.380867 8.643392 3.723888 4.831690 7.550384 22 C 7.094426 9.343233 4.867315 3.508665 8.145962 23 C 7.033791 9.216189 5.076317 2.592560 7.976318 24 C 6.240047 8.360818 4.238350 3.511626 7.175060 25 C 5.423020 7.578999 2.857529 4.834713 6.499624 26 C 3.993683 4.247014 4.401533 11.272721 4.574380 27 C 4.330998 4.251176 5.169163 11.432370 4.625702 28 C 5.405806 4.795036 6.524592 12.744361 5.455660 29 C 6.107718 5.300745 7.194159 13.836078 6.161882 30 C 5.873912 5.293133 6.667717 13.713274 6.122784 31 C 4.886867 4.789398 5.334115 12.496519 5.381601 32 H 2.099530 2.149402 6.262744 9.416396 1.081321 33 H 3.232165 2.148167 6.087727 12.132041 3.144527 34 H 3.170842 4.892408 1.907553 8.095982 4.262593 35 H 5.080704 6.104595 3.318465 10.928645 6.122772 36 H 6.794650 8.857558 3.347899 7.720115 8.104384 37 H 6.739611 8.973700 4.064446 5.637740 7.944502 38 H 7.913281 10.150567 5.828675 3.485938 8.936258 39 H 6.520236 8.504338 4.881305 3.491963 7.321210 40 H 5.048257 7.074780 2.508213 5.652096 6.090904 41 H 4.104035 4.282641 4.916497 10.620900 4.393509 42 H 7.047725 6.010613 8.270984 14.835602 6.974893 43 H 6.678207 5.999563 7.427547 14.627643 6.913163 44 H 3.256401 3.979088 4.063088 10.900269 4.124873 45 H 2.506530 4.195760 2.736955 9.142506 3.746151 46 H 5.570232 6.812838 2.964518 9.588520 6.541278 47 H 6.602705 7.828140 3.475386 10.541101 7.667523 48 H 6.034202 6.809735 4.161730 11.278818 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730103 4.783756 3.914677 4.694585 18 C 6.590865 4.327566 4.230883 3.663404 4.349269 19 C 10.220987 8.882951 8.861721 8.894292 9.233809 20 C 7.277384 5.294024 5.231028 4.918120 5.468140 21 C 8.253107 6.317514 6.466842 6.131351 6.768052 22 C 9.116545 7.394216 7.528691 7.325894 7.875918 23 C 9.111717 7.595086 7.563942 7.518567 7.907952 24 C 8.235258 6.768313 6.540713 6.572196 6.834928 25 C 7.275225 5.577271 5.290901 5.211970 5.527416 26 C 3.188176 2.501648 1.520205 2.534989 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165968 4.686673 3.803838 4.786863 4.705518 29 C 4.505571 5.043330 4.345421 5.136837 5.146979 30 C 4.240312 4.364080 3.843954 4.426716 4.675318 31 C 3.591788 3.091887 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579648 7.535391 33 H 1.080788 2.853931 3.505574 4.809978 5.814143 34 H 4.282794 2.642690 1.921561 2.497052 3.079459 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684356 5.842800 4.953398 5.700136 37 H 8.499240 6.460299 6.755596 6.299391 7.056412 38 H 9.950467 8.249553 8.489066 8.260851 8.862823 39 H 8.485656 7.238719 6.889351 7.048742 7.169150 40 H 6.736948 5.109253 4.582949 4.582316 4.738388 41 H 3.799895 3.793033 2.719514 3.876425 3.841877 42 H 5.330243 6.088013 5.429666 6.191297 6.119749 43 H 4.920558 5.047144 4.693797 5.099734 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745144 4.180795 46 H 5.955933 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219633 6.713636 27 C 4.871668 7.220424 6.527388 10.446378 7.324445 28 C 6.132548 8.521005 7.886760 11.780868 8.709600 29 C 6.577332 8.975925 8.529582 12.832520 9.505161 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573836 11.418088 7.715333 32 H 6.709683 7.846637 6.941171 8.667641 6.993564 33 H 5.682928 7.575824 7.146218 11.145530 7.982339 34 H 2.442892 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645711 10.047737 9.610020 13.848981 10.578390 43 H 6.506573 8.755407 8.635983 13.553260 9.826389 44 H 3.375476 5.095161 4.964202 9.808010 6.071040 45 H 2.547183 3.860297 3.476800 8.050775 4.410013 46 H 2.756531 4.804553 4.176142 8.526388 5.058105 47 H 2.705172 4.535834 4.423702 9.433449 5.598735 48 H 3.435112 5.728533 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963622 7.864568 6.662474 27 C 8.640950 9.537848 9.292104 8.082240 7.010786 28 C 10.027327 10.922806 10.652759 9.422819 8.377759 29 C 10.787117 11.783687 11.641016 10.465431 9.337206 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911247 10.036674 10.119138 9.086593 7.831765 32 H 7.742217 8.164405 7.888644 7.145724 6.668348 33 H 8.991489 9.939575 9.986744 9.087196 8.046016 34 H 5.048917 5.935819 5.782125 4.674044 3.489224 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192453 8.973116 8.595517 7.334653 6.366734 42 H 11.866052 12.850358 12.678664 11.483590 10.378624 43 H 10.999374 12.151551 12.255778 11.218362 9.964481 44 H 7.016467 8.170914 8.492084 7.731304 6.503104 45 H 5.328549 6.429548 6.742472 6.043597 4.859886 46 H 6.422611 7.400994 7.263593 6.095651 4.868616 47 H 6.813666 7.961518 8.092943 7.108715 5.797763 48 H 7.822462 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547451 5.460629 6.260292 7.057591 7.125581 33 H 3.000163 3.427926 3.797842 3.820750 3.430397 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758780 4.045721 5.007426 5.058571 4.098279 36 H 7.272191 8.295808 9.591885 10.016895 9.192567 37 H 8.274265 9.082176 10.454841 11.099899 10.456303 38 H 9.984004 10.556225 11.941823 12.773664 12.313376 39 H 8.093597 8.125626 9.411444 10.547155 10.529593 40 H 5.852826 6.089151 7.434667 8.441324 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933521 4.008661 45 H 3.452445 4.467317 5.684740 6.103759 5.406182 46 H 3.330104 3.688415 4.793543 5.499662 5.265412 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990296 4.159761 0.000000 34 H 4.430393 4.888530 4.860061 0.000000 35 H 2.817957 7.099215 4.752651 3.499155 0.000000 36 H 7.822153 8.645559 8.506115 5.201006 5.216192 37 H 9.076262 8.204504 9.175982 5.577201 6.812325 38 H 10.968140 8.909805 10.780415 6.957712 8.937253 39 H 9.388495 7.201456 9.357853 4.970934 8.063244 40 H 7.082239 6.331587 7.461509 2.719883 5.603260 41 H 3.370755 5.081262 3.987896 3.169894 4.529554 42 H 3.392128 7.823600 4.583123 6.932386 6.068623 43 H 2.137027 7.935706 3.984631 6.554314 4.568294 44 H 2.780795 5.160711 2.713975 3.632720 2.584773 45 H 4.089257 4.593530 3.805504 2.543557 3.046171 46 H 4.263641 7.273942 6.122474 2.643127 3.063190 47 H 4.440394 8.506650 6.753647 3.897125 2.522329 48 H 3.087821 7.768079 5.614741 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195426 8.745228 10.012464 7.276032 5.403236 42 H 11.085207 12.184462 13.844614 11.523558 9.463379 43 H 9.702903 11.103597 13.066255 11.494729 9.198120 44 H 5.982656 7.017737 8.972879 8.257053 6.076010 45 H 4.760346 5.417559 7.242150 6.630649 4.570566 46 H 5.820731 6.868745 8.433162 6.315196 3.972622 47 H 5.435591 7.015761 8.903298 7.514017 5.114670 48 H 6.733539 8.114915 9.912833 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489106 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526567 6.465201 6.100835 4.761353 4.391126 47 H 4.920725 6.937289 6.025600 4.930400 4.837827 48 H 3.563346 5.200212 4.599524 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922312135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378572352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000230 -0.000003021 -0.000002128 2 9 -0.000000277 -0.000001483 -0.000000931 3 9 0.000002407 0.000002897 0.000001472 4 8 0.000000688 0.000000753 0.000000441 5 7 -0.000001950 0.000000779 0.000000896 6 7 -0.000002178 0.000001331 0.000001608 7 7 -0.000002822 0.000002216 0.000002159 8 7 0.000000325 -0.000000963 -0.000000739 9 7 -0.000000322 0.000001542 0.000001224 10 6 -0.000002693 0.000002196 0.000002357 11 6 -0.000002195 0.000001335 0.000001414 12 6 -0.000001460 -0.000000403 0.000000095 13 6 0.000000348 -0.000000049 -0.000000113 14 6 0.000000790 -0.000001275 -0.000001063 15 6 0.000002443 -0.000001007 -0.000001333 16 6 0.000000283 -0.000001563 -0.000001283 17 6 -0.000000481 -0.000002615 -0.000001775 18 6 -0.000000125 -0.000001547 -0.000001002 19 6 -0.000000295 0.000001088 0.000000827 20 6 -0.000000169 -0.000000836 -0.000000590 21 6 -0.000001000 -0.000001315 -0.000000715 22 6 -0.000001045 -0.000000664 -0.000000229 23 6 -0.000000280 0.000000405 0.000000361 24 6 0.000000499 0.000000894 0.000000453 25 6 0.000000575 0.000000271 0.000000075 26 6 0.000000676 0.000000324 0.000000017 27 6 0.000001379 0.000001442 0.000000663 28 6 0.000001775 0.000001773 0.000000916 29 6 0.000001446 0.000001138 0.000000428 30 6 0.000000741 0.000000029 -0.000000197 31 6 0.000000342 -0.000000386 -0.000000269 32 1 -0.000002985 0.000002961 0.000002861 33 1 -0.000002043 0.000000853 0.000001196 34 1 0.000000550 0.000000504 0.000000218 35 1 0.000000444 -0.000001870 -0.000001471 36 1 -0.000000911 -0.000003303 -0.000002143 37 1 -0.000001622 -0.000002147 -0.000001121 38 1 -0.000001668 -0.000001040 -0.000000329 39 1 0.000001129 0.000001721 0.000000964 40 1 0.000001188 0.000000593 0.000000165 41 1 0.000001596 0.000002014 0.000001011 42 1 0.000001743 0.000001465 0.000000605 43 1 0.000000461 -0.000000546 -0.000000522 44 1 -0.000001751 -0.000000966 -0.000000267 45 1 -0.000001722 -0.000000658 -0.000000066 46 1 0.000002783 -0.000000301 -0.000000922 47 1 0.000002828 -0.000001792 -0.000001984 48 1 0.000002784 -0.000000772 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001411 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 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 64 DE= 6.59D-11 DEPred=-9.51D-12 R=-6.93D+00 Trust test=-6.93D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00228 0.00271 0.00320 0.00444 0.00853 Eigenvalues --- 0.01006 0.01155 0.01353 0.01510 0.01629 Eigenvalues --- 0.01824 0.01911 0.02056 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02437 Eigenvalues --- 0.02487 0.02519 0.03216 0.03325 0.04509 Eigenvalues --- 0.04542 0.04778 0.05239 0.05497 0.05533 Eigenvalues --- 0.05662 0.05989 0.06431 0.06592 0.07165 Eigenvalues --- 0.07363 0.08235 0.09062 0.09359 0.12656 Eigenvalues --- 0.14699 0.15487 0.15830 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16042 0.16115 0.16763 0.18335 Eigenvalues --- 0.19340 0.21017 0.21129 0.22026 0.22176 Eigenvalues --- 0.22873 0.22943 0.23299 0.23512 0.23806 Eigenvalues --- 0.24110 0.24302 0.24734 0.24929 0.24974 Eigenvalues --- 0.25013 0.25125 0.25311 0.25882 0.26839 Eigenvalues --- 0.28461 0.28991 0.29639 0.30379 0.31347 Eigenvalues --- 0.32490 0.32764 0.33479 0.34426 0.34494 Eigenvalues --- 0.34622 0.34731 0.34898 0.35260 0.35320 Eigenvalues --- 0.35360 0.35386 0.35399 0.35439 0.35444 Eigenvalues --- 0.35675 0.35901 0.35981 0.36055 0.36454 Eigenvalues --- 0.39289 0.41104 0.41394 0.41800 0.42319 Eigenvalues --- 0.42929 0.44106 0.45384 0.46231 0.46534 Eigenvalues --- 0.46703 0.46917 0.46986 0.47235 0.47705 Eigenvalues --- 0.47852 0.47968 0.48707 0.51109 0.51625 Eigenvalues --- 0.52620 0.53149 0.54296 0.55565 0.58957 Eigenvalues --- 0.63885 0.64996 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.75595805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27718293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03616 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.765175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972915 6.691894 2 9 0 -2.042502 10.785544 2.824365 3 9 0 2.437564 9.519139 0.032424 4 8 0 1.047527 8.397428 4.476821 5 7 0 1.088604 11.135388 5.110539 6 7 0 2.078632 10.843470 5.978896 7 7 0 2.756040 12.416638 4.498229 8 7 0 -0.525809 7.362370 6.471547 9 7 0 3.815694 4.289730 11.927145 10 6 0 3.051711 11.639123 5.571732 11 6 0 1.512221 12.064748 4.232919 12 6 0 -0.149031 10.399700 5.133794 13 6 0 -0.089732 9.166106 4.189699 14 6 0 -1.387735 8.311798 4.361174 15 6 0 -1.367140 7.088603 3.437488 16 6 0 -1.515314 7.866028 5.789415 17 6 0 -2.201011 7.294502 8.052838 18 6 0 -0.885712 7.039719 7.759749 19 6 0 3.020124 4.760517 11.221755 20 6 0 0.115654 6.462881 8.663408 21 6 0 -0.086647 6.433765 10.050956 22 6 0 0.860688 5.874087 10.893469 23 6 0 2.039611 5.337476 10.355800 24 6 0 2.257451 5.370811 8.971699 25 6 0 1.301091 5.929632 8.137429 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327454 9.829056 0.722529 29 6 0 0.361943 10.624948 0.121474 30 6 0 -0.782144 10.938171 0.849589 31 6 0 -0.919448 10.450134 2.139855 32 1 0 4.009146 11.663317 6.073716 33 1 0 0.887994 12.447580 3.438009 34 1 0 0.883798 7.976151 5.342367 35 1 0 -2.247594 8.940679 4.114300 36 1 0 -2.738604 7.100010 8.970174 37 1 0 -0.983340 6.870304 10.480071 38 1 0 0.701977 5.856561 11.966867 39 1 0 3.172393 4.956708 8.560380 40 1 0 1.461704 5.952104 7.064899 41 1 0 1.964096 8.734178 2.460252 42 1 0 0.507703 10.988515 -0.889983 43 1 0 -1.569453 11.556182 0.430751 44 1 0 -0.968715 11.062312 4.851982 45 1 0 -0.299199 10.072560 6.164125 46 1 0 -0.480890 6.483535 3.640661 47 1 0 -2.257134 6.472961 3.592363 48 1 0 -1.339856 7.401342 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789896 0.000000 5 N 5.402618 3.892660 5.497199 2.810642 0.000000 6 N 5.873950 5.190199 6.102721 3.050004 1.348857 7 N 7.592637 5.337442 5.332948 4.367324 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323695 9 N 9.347558 12.624368 13.066382 8.946690 10.038236 10 C 7.160598 5.850438 5.962838 3.965371 2.078518 11 C 6.566303 4.031928 4.998053 3.704681 1.346617 12 C 4.052635 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807809 5.654886 2.936640 5.020583 16 C 1.737580 4.194404 7.176417 2.928044 4.234380 17 C 1.716066 6.288834 9.528506 4.955537 5.850735 18 C 2.542776 6.302966 8.769450 4.044553 5.262199 19 C 8.187576 11.508575 12.173126 7.912800 9.039730 20 C 3.981365 7.578752 9.445945 4.705143 5.949944 21 C 4.703010 8.659502 10.782493 6.017749 6.920564 22 C 6.077384 9.882376 11.564395 6.897502 7.821478 23 C 6.762400 10.152222 11.145257 6.701487 7.876101 24 C 6.290489 9.251954 9.856557 5.552320 7.035987 25 C 4.973134 7.936508 8.936848 4.422032 6.025539 26 C 5.250404 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578216 28 C 7.600878 4.085240 1.343368 4.027732 4.584559 29 C 7.841009 3.621154 2.353497 4.939728 5.067479 30 C 6.915758 2.347666 3.612191 4.791647 4.657712 31 C 5.583095 1.357314 4.071554 3.680218 3.650590 32 H 7.942125 6.924681 6.600347 4.689061 3.120255 33 H 6.760034 3.424431 4.751310 4.184294 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174346 35 H 2.853261 2.260426 6.240756 3.359221 4.115757 36 H 2.453349 7.199909 10.607934 6.017334 6.769681 37 H 4.429221 8.663761 11.308060 6.518860 7.163502 38 H 6.780964 10.743016 12.603875 7.916830 8.661682 39 H 7.116277 9.699089 9.699577 5.747092 7.376969 40 H 4.908821 7.322823 7.945549 3.584592 5.552041 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983956 6.030363 43 H 7.353746 2.558719 4.512693 5.761683 5.398402 44 H 4.128040 2.311028 6.100185 3.362675 2.074789 45 H 3.458518 3.834247 6.737500 2.732532 2.040991 46 H 4.225579 4.648898 5.545416 2.588090 5.124801 47 H 3.521833 4.385688 6.632688 3.925127 5.936080 48 H 4.644706 3.483512 4.930926 3.323391 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375372 6.341146 0.000000 9 N 9.019455 11.061568 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746206 0.000000 11 C 2.204717 1.319584 5.592618 11.178462 2.084132 12 C 2.423553 3.593246 3.340198 9.959940 3.460160 13 C 3.273618 4.331231 2.941166 9.944821 4.230188 14 C 4.587165 5.834326 2.469414 10.024800 5.678487 15 C 5.694834 6.820099 3.160428 10.332944 6.692420 16 C 4.670922 6.373357 1.303110 8.881513 5.928014 17 C 5.933950 7.965167 2.304645 7.761420 7.254151 18 C 5.140749 7.267126 1.375899 6.858050 6.437797 19 C 8.085561 10.192729 6.473620 1.162818 8.901628 20 C 5.499950 7.730949 2.454549 5.391183 6.706144 21 C 6.380878 8.643403 3.723888 4.831690 7.550397 22 C 7.094448 9.343255 4.867315 3.508666 8.145987 23 C 7.033831 9.216232 5.076317 2.592560 7.976365 24 C 6.240100 8.360873 4.238349 3.511626 7.175121 25 C 5.423066 7.579044 2.857528 4.834713 6.499674 26 C 3.993681 4.247012 4.401536 11.272728 4.574377 27 C 4.330995 4.251175 5.169165 11.432376 4.625699 28 C 5.405802 4.795033 6.524594 12.744367 5.455655 29 C 6.107713 5.300739 7.194160 13.836085 6.161876 30 C 5.873908 5.293126 6.667718 13.713283 6.122778 31 C 4.886863 4.789392 5.334117 12.496528 5.381597 32 H 2.099530 2.149402 6.262766 9.416466 1.081321 33 H 3.232166 2.148167 6.087738 12.132081 3.144527 34 H 3.170854 4.892421 1.907555 8.095987 4.262607 35 H 5.080705 6.104593 3.318466 10.928647 6.122773 36 H 6.794630 8.857535 3.347899 7.720115 8.104363 37 H 6.739607 8.973695 4.064447 5.637740 7.944499 38 H 7.913295 10.150583 5.828676 3.485938 8.936276 39 H 6.520302 8.504409 4.881304 3.491962 7.321288 40 H 5.048313 7.074835 2.508212 5.652096 6.090965 41 H 4.104033 4.282643 4.916500 10.620904 4.393509 42 H 7.047720 6.010606 8.270985 14.835609 6.974886 43 H 6.678203 5.999554 7.427548 14.627652 6.913156 44 H 3.256401 3.979087 4.063094 10.900292 4.124872 45 H 2.506530 4.195760 2.736967 9.142530 3.746151 46 H 5.570236 6.812844 2.964504 9.588494 6.541284 47 H 6.602708 7.828141 3.475375 10.541078 7.667527 48 H 6.034201 6.809735 4.161721 11.278797 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730085 4.783748 3.914677 4.694593 18 C 6.590867 4.327564 4.230882 3.663403 4.349266 19 C 10.221027 8.882973 8.861729 8.894290 9.233791 20 C 7.277400 5.294032 5.231031 4.918119 5.468131 21 C 8.253115 6.317517 6.466841 6.131350 6.768046 22 C 9.116562 7.394225 7.528693 7.325893 7.875908 23 C 9.111751 7.595104 7.563948 7.518566 7.907935 24 C 8.235302 6.768338 6.540723 6.572194 6.834908 25 C 7.275262 5.577292 5.290910 5.211967 5.527397 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686673 3.803838 4.786863 4.705520 29 C 4.505568 5.043330 4.345421 5.136836 5.146980 30 C 4.240307 4.364080 3.843954 4.426715 4.675320 31 C 3.591784 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156199 6.579651 7.535394 33 H 1.080788 2.853931 3.505575 4.809976 5.814144 34 H 4.282805 2.642694 1.921562 2.497051 3.079453 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072157 5.684334 5.842791 4.953398 5.700146 37 H 8.499234 6.460293 6.755591 6.299392 7.056411 38 H 9.950479 8.249558 8.489065 8.260850 8.862815 39 H 8.485713 7.238751 6.889365 7.048739 7.169125 40 H 6.736993 5.109280 4.582962 4.582313 4.738365 41 H 3.799899 3.793032 2.719514 3.876426 3.841880 42 H 5.330240 6.088012 5.429666 6.191296 6.119751 43 H 4.920552 5.047144 4.693797 5.099733 5.388939 44 H 2.746481 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219640 6.713637 27 C 4.871668 7.220420 6.527387 10.446383 7.324446 28 C 6.132547 8.521001 7.886759 11.780873 8.709601 29 C 6.577331 8.975920 8.529581 12.832526 9.505161 30 C 5.863231 8.196115 7.934669 12.657112 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709687 7.846625 6.941182 8.667705 6.993591 33 H 5.682924 7.575805 7.146218 11.145565 7.982351 34 H 2.442891 4.162613 3.138759 7.033590 3.729524 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251182 9.678281 6.859641 42 H 7.645710 10.047732 9.610019 13.848987 10.578391 43 H 6.506570 8.755398 8.635980 13.553267 9.826390 44 H 3.375468 5.095138 4.964197 9.808031 6.071045 45 H 2.547180 3.860276 3.476800 8.050797 4.410022 46 H 2.756531 4.804559 4.176136 8.526364 5.058091 47 H 2.705174 4.535848 4.423700 9.433427 5.598725 48 H 3.435112 5.728540 5.400638 10.196870 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027324 10.922805 10.652763 9.422826 8.377765 29 C 10.787115 11.783687 11.641020 10.465438 9.337212 30 C 10.268327 11.367645 11.388508 10.305499 9.085040 31 C 8.911246 10.036675 10.119143 9.086601 7.831771 32 H 7.742233 8.164435 7.888699 7.145794 6.668405 33 H 8.991494 9.939590 9.986773 9.087233 8.046046 34 H 5.048914 5.935818 5.782129 4.674053 3.489233 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595520 7.334661 6.366742 42 H 11.866050 12.850359 12.678668 11.483597 10.378629 43 H 10.999373 12.151553 12.255784 11.218369 9.964486 44 H 7.016468 8.170921 8.492101 7.731326 6.503122 45 H 5.328552 6.429557 6.742491 6.043623 4.859909 46 H 6.422600 7.400978 7.263571 6.095624 4.868592 47 H 6.813661 7.961508 8.092924 7.108690 5.797741 48 H 7.822455 8.914989 8.895385 7.770272 6.493754 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547448 5.460626 6.260287 7.057584 7.125574 33 H 3.000164 3.427930 3.797845 3.820749 3.430393 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098275 36 H 7.272184 8.295803 9.591880 10.016888 9.192557 37 H 8.274260 9.082170 10.454836 11.099894 10.456299 38 H 9.984003 10.556223 11.941820 12.773663 12.313376 39 H 8.093609 8.125638 9.411455 10.547166 10.529604 40 H 5.852837 6.089163 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467317 5.684739 6.103759 5.406183 46 H 3.330108 3.688421 4.793549 5.499668 5.265417 47 H 4.012442 4.753060 5.687582 6.012123 5.443942 48 H 2.666549 3.209199 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421692 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888545 4.860070 0.000000 35 H 2.817954 7.099217 4.752646 3.499155 0.000000 36 H 7.822143 8.645540 8.506090 5.201000 5.216192 37 H 9.076258 8.204502 9.175976 5.577195 6.812329 38 H 10.968140 8.909827 10.780425 6.957709 8.937256 39 H 9.388506 7.201546 9.357902 4.970946 8.063244 40 H 7.082247 6.331656 7.461547 2.719900 5.603259 41 H 3.370755 5.081261 3.987902 3.169895 4.529553 42 H 3.392128 7.823591 4.583122 6.932386 6.068620 43 H 2.137027 7.935698 3.984625 6.554315 4.568290 44 H 2.780796 5.160711 2.713974 3.632723 2.584770 45 H 4.089257 4.593531 3.805504 2.543560 3.046174 46 H 4.263645 7.273948 6.122479 2.643119 3.063190 47 H 4.440393 8.506655 6.753646 3.897120 2.522328 48 H 3.087823 7.768079 5.614741 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745221 10.012460 7.276045 5.403250 42 H 11.085200 12.184457 13.844612 11.523569 9.463388 43 H 9.702892 11.103594 13.066256 11.494739 9.198126 44 H 5.982629 7.017729 8.972884 8.257081 6.076032 45 H 4.760321 5.417552 7.242155 6.630681 4.570594 46 H 5.820740 6.868739 8.433147 6.315165 3.972593 47 H 5.435610 7.015764 8.903291 7.513985 5.114641 48 H 6.733548 8.114914 9.912824 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526573 6.465207 6.100840 4.761352 4.391125 47 H 4.920727 6.937289 6.025598 4.930397 4.837828 48 H 3.563345 5.200213 4.599527 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920412590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376672729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3131 1470. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000339 -0.000003105 -0.000002124 2 9 -0.000000336 -0.000001413 -0.000000967 3 9 0.000002415 0.000002879 0.000001472 4 8 0.000000689 0.000000821 0.000000365 5 7 -0.000001951 0.000000623 0.000001077 6 7 -0.000002313 0.000001378 0.000001448 7 7 -0.000002622 0.000002290 0.000002262 8 7 0.000000397 -0.000000902 -0.000000752 9 7 -0.000000299 0.000001572 0.000001239 10 6 -0.000002691 0.000002220 0.000002279 11 6 -0.000002238 0.000001214 0.000001444 12 6 -0.000001352 -0.000000267 0.000000127 13 6 0.000000175 -0.000000105 -0.000000100 14 6 0.000000834 -0.000001170 -0.000001112 15 6 0.000002424 -0.000001032 -0.000001312 16 6 0.000000435 -0.000001625 -0.000001197 17 6 -0.000000535 -0.000002695 -0.000001755 18 6 -0.000000147 -0.000001460 -0.000001100 19 6 -0.000000558 0.000001192 0.000000605 20 6 -0.000000213 -0.000000860 -0.000000556 21 6 -0.000000981 -0.000001317 -0.000000590 22 6 -0.000000890 -0.000000775 -0.000000271 23 6 -0.000000180 0.000000379 0.000000429 24 6 0.000000556 0.000000868 0.000000695 25 6 0.000000616 0.000000216 0.000000034 26 6 0.000000674 0.000000317 0.000000094 27 6 0.000001368 0.000001422 0.000000699 28 6 0.000001762 0.000001833 0.000000807 29 6 0.000001417 0.000001123 0.000000489 30 6 0.000000741 0.000000022 -0.000000163 31 6 0.000000404 -0.000000362 -0.000000409 32 1 -0.000002998 0.000002945 0.000002844 33 1 -0.000002085 0.000000890 0.000001127 34 1 0.000000517 0.000000483 0.000000218 35 1 0.000000462 -0.000001899 -0.000001453 36 1 -0.000000926 -0.000003305 -0.000002133 37 1 -0.000001639 -0.000002147 -0.000001149 38 1 -0.000001685 -0.000001034 -0.000000388 39 1 0.000001089 0.000001779 0.000000958 40 1 0.000001191 0.000000633 0.000000131 41 1 0.000001638 0.000001962 0.000001024 42 1 0.000001747 0.000001459 0.000000618 43 1 0.000000492 -0.000000555 -0.000000505 44 1 -0.000001751 -0.000000983 -0.000000248 45 1 -0.000001721 -0.000000685 -0.000000090 46 1 0.000002802 -0.000000301 -0.000000906 47 1 0.000002833 -0.000001776 -0.000001972 48 1 0.000002774 -0.000000749 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000045 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 65 DE= -4.05D-11 DEPred=-5.77D-12 R= 7.02D+00 Trust test= 7.02D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00281 0.00327 0.00428 0.00852 Eigenvalues --- 0.01006 0.01170 0.01351 0.01485 0.01629 Eigenvalues --- 0.01824 0.01911 0.02056 0.02068 0.02083 Eigenvalues --- 0.02127 0.02137 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02434 Eigenvalues --- 0.02488 0.02523 0.03216 0.03325 0.04508 Eigenvalues --- 0.04540 0.04777 0.05237 0.05495 0.05529 Eigenvalues --- 0.05661 0.05996 0.06368 0.06577 0.07167 Eigenvalues --- 0.07349 0.08234 0.09056 0.09352 0.12652 Eigenvalues --- 0.14714 0.15472 0.15827 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16011 0.16042 0.16114 0.16785 0.18336 Eigenvalues --- 0.19331 0.21014 0.21129 0.22026 0.22168 Eigenvalues --- 0.22896 0.22938 0.23282 0.23516 0.23805 Eigenvalues --- 0.24112 0.24295 0.24737 0.24932 0.24975 Eigenvalues --- 0.25013 0.25125 0.25316 0.25881 0.26822 Eigenvalues --- 0.28467 0.28979 0.29623 0.30371 0.31320 Eigenvalues --- 0.32482 0.32720 0.33474 0.34424 0.34494 Eigenvalues --- 0.34623 0.34732 0.34901 0.35261 0.35328 Eigenvalues --- 0.35361 0.35384 0.35399 0.35437 0.35443 Eigenvalues --- 0.35676 0.35901 0.35981 0.36044 0.36448 Eigenvalues --- 0.39311 0.41171 0.41393 0.41821 0.42319 Eigenvalues --- 0.42935 0.44088 0.45383 0.46171 0.46511 Eigenvalues --- 0.46702 0.46916 0.46983 0.47228 0.47709 Eigenvalues --- 0.47846 0.47969 0.48696 0.51079 0.51640 Eigenvalues --- 0.52617 0.53123 0.54286 0.55541 0.58933 Eigenvalues --- 0.63875 0.64893 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.44621588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47641350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80356 D65 -1.81264 0.00000 0.00000 0.00004 0.00004 -1.81261 D66 1.32955 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.134166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996308 7.972869 6.691879 2 9 0 -2.042497 10.785563 2.824375 3 9 0 2.437548 9.519130 0.032414 4 8 0 1.047520 8.397418 4.476812 5 7 0 1.088620 11.135370 5.110544 6 7 0 2.078644 10.843439 5.978901 7 7 0 2.756071 12.416602 4.498237 8 7 0 -0.525811 7.362379 6.471547 9 7 0 3.815711 4.289789 11.927158 10 6 0 3.051733 11.639082 5.571739 11 6 0 1.512248 12.064727 4.232926 12 6 0 -0.149023 10.399696 5.133797 13 6 0 -0.089736 9.166105 4.189698 14 6 0 -1.387743 8.311804 4.361174 15 6 0 -1.367160 7.088614 3.437479 16 6 0 -1.515320 7.866023 5.789412 17 6 0 -2.201026 7.294457 8.052823 18 6 0 -0.885719 7.039707 7.759743 19 6 0 3.020137 4.760563 11.221765 20 6 0 0.115652 6.462883 8.663406 21 6 0 -0.086661 6.433750 10.050952 22 6 0 0.860678 5.874087 10.893468 23 6 0 2.039619 5.337507 10.355805 24 6 0 2.257470 5.370858 8.971708 25 6 0 1.301105 5.929664 8.137433 26 6 0 0.045825 9.650213 2.755026 27 6 0 1.187285 9.343375 2.014957 28 6 0 1.327443 9.829054 0.722525 29 6 0 0.361936 10.624956 0.121476 30 6 0 -0.782145 10.938186 0.849596 31 6 0 -0.919449 10.450147 2.139860 32 1 0 4.009168 11.663263 6.073723 33 1 0 0.888025 12.447568 3.438017 34 1 0 0.883794 7.976146 5.342362 35 1 0 -2.247599 8.940691 4.114308 36 1 0 -2.738623 7.099946 8.970151 37 1 0 -0.983368 6.870267 10.480062 38 1 0 0.701959 5.856548 11.966864 39 1 0 3.172425 4.956779 8.560393 40 1 0 1.461728 5.952149 7.064905 41 1 0 1.964082 8.734165 2.460241 42 1 0 0.507696 10.988525 -0.889981 43 1 0 -1.569450 11.556206 0.430763 44 1 0 -0.968700 11.062317 4.851988 45 1 0 -0.299194 10.072552 6.164127 46 1 0 -0.480911 6.483541 3.640644 47 1 0 -2.257155 6.472975 3.592357 48 1 0 -1.339882 7.401359 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789894 0.000000 5 N 5.402653 3.892663 5.497203 2.810638 0.000000 6 N 5.873981 5.190201 6.102730 3.050001 1.348857 7 N 7.592673 5.337449 5.332952 4.367315 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323677 9 N 9.347557 12.624355 13.066379 8.946684 10.038189 10 C 7.160630 5.850443 5.962846 3.965364 2.078518 11 C 6.566340 4.031934 4.998054 3.704673 1.346617 12 C 4.052670 3.011241 5.787041 2.423316 1.439971 13 C 4.016576 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901580 2.439509 3.829681 15 C 3.745283 3.807809 5.654881 2.936641 5.020582 16 C 1.737581 4.194409 7.176416 2.928045 4.234382 17 C 1.716066 6.288848 9.528509 4.955545 5.850759 18 C 2.542776 6.302970 8.769450 4.044555 5.262198 19 C 8.187575 11.508564 12.173123 7.912794 9.039687 20 C 3.981365 7.578750 9.445944 4.705143 5.949927 21 C 4.703010 8.659502 10.782499 6.017756 6.920559 22 C 6.077383 9.882373 11.564400 6.897506 7.821462 23 C 6.762400 10.152213 11.145255 6.701483 7.876064 24 C 6.290490 9.251943 9.856549 5.552308 7.035936 25 C 4.973135 7.936499 8.936840 4.422020 6.025495 26 C 5.250416 2.378007 3.626311 2.353176 2.973480 27 C 6.422953 3.628575 2.350430 2.641041 3.578218 28 C 7.600884 4.085240 1.343368 4.027731 4.584563 29 C 7.841018 3.621154 2.353497 4.939727 5.067484 30 C 6.915771 2.347666 3.612191 4.791646 4.657716 31 C 5.583110 1.357314 4.071554 3.680218 3.650594 32 H 7.942155 6.924686 6.600357 4.689054 3.120255 33 H 6.760073 3.424439 4.751305 4.184286 2.135286 34 H 4.108089 4.774543 5.743735 0.976449 3.174333 35 H 2.853264 2.260430 6.240757 3.359221 4.115758 36 H 2.453349 7.199926 10.607938 6.017342 6.769712 37 H 4.429220 8.663766 11.308071 6.518872 7.163516 38 H 6.780963 10.743013 12.603883 7.916837 8.661674 39 H 7.116278 9.699074 9.699562 5.747073 7.376902 40 H 4.908823 7.322812 7.945533 3.584569 5.551984 41 H 6.564434 4.515917 2.595127 2.240545 3.681892 42 H 8.880136 4.510113 2.595046 5.983955 6.030368 43 H 7.353761 2.558719 4.512693 5.761683 5.398406 44 H 4.128084 2.311027 6.100184 3.362675 2.074790 45 H 3.458557 3.834244 6.737502 2.732534 2.040991 46 H 4.225559 4.648896 5.545406 2.588089 5.124798 47 H 3.521798 4.385691 6.632683 3.925127 5.936079 48 H 4.644687 3.483510 4.930924 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375348 6.341125 0.000000 9 N 9.019396 11.061500 7.619272 0.000000 10 C 1.321260 1.358072 5.647890 9.746133 0.000000 11 C 2.204717 1.319584 5.592601 11.178408 2.084132 12 C 2.423553 3.593246 3.340185 9.959911 3.460160 13 C 3.273618 4.331229 2.941161 9.944811 4.230186 14 C 4.587162 5.834324 2.469415 10.024802 5.678484 15 C 5.694832 6.820095 3.160440 10.332967 6.692416 16 C 4.670920 6.373357 1.303110 8.881513 5.928012 17 C 5.933970 7.965190 2.304645 7.761419 7.254172 18 C 5.140742 7.267121 1.375900 6.858049 6.437790 19 C 8.085506 10.192668 6.473620 1.162818 8.901562 20 C 5.499926 7.730926 2.454549 5.391183 6.706117 21 C 6.380870 8.643395 3.723888 4.831690 7.550386 22 C 7.094426 9.343233 4.867315 3.508665 8.145962 23 C 7.033783 9.216181 5.076317 2.592560 7.976309 24 C 6.240033 8.360804 4.238350 3.511625 7.175045 25 C 5.423008 7.578986 2.857529 4.834712 6.499610 26 C 3.993684 4.247014 4.401532 11.272719 4.574380 27 C 4.331001 4.251176 5.169162 11.432370 4.625704 28 C 5.405809 4.795038 6.524592 12.744361 5.455662 29 C 6.107720 5.300747 7.194158 13.836077 6.161884 30 C 5.873914 5.293134 6.667717 13.713273 6.122786 31 C 4.886868 4.789398 5.334114 12.496517 5.381602 32 H 2.099530 2.149402 6.262740 9.416382 1.081321 33 H 3.232165 2.148167 6.087725 12.132033 3.144527 34 H 3.170839 4.892404 1.907552 8.095981 4.262590 35 H 5.080703 6.104595 3.318464 10.928644 6.122772 36 H 6.794659 8.857568 3.347899 7.720114 8.104393 37 H 6.739619 8.973709 4.064446 5.637740 7.944511 38 H 7.913284 10.150570 5.828675 3.485938 8.936261 39 H 6.520217 8.504317 4.881305 3.491962 7.321187 40 H 5.048239 7.074762 2.508213 5.652095 6.090884 41 H 4.104038 4.282641 4.916497 10.620900 4.393511 42 H 7.047728 6.010615 8.270984 14.835602 6.974896 43 H 6.678208 5.999564 7.427546 14.627641 6.913164 44 H 3.256401 3.979089 4.063086 10.900264 4.124873 45 H 2.506530 4.195760 2.736952 9.142501 3.746151 46 H 5.570232 6.812836 2.964521 9.588526 6.541277 47 H 6.602705 7.828139 3.475389 10.541106 7.667522 48 H 6.034202 6.809734 4.161733 11.278822 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563347 0.000000 15 C 5.803915 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952303 2.506309 1.501619 2.481512 17 C 7.150908 4.730109 4.783758 3.914677 4.694582 18 C 6.590865 4.327567 4.230884 3.663405 4.349269 19 C 10.220979 8.882946 8.861719 8.894292 9.233813 20 C 7.277382 5.294024 5.231028 4.918120 5.468142 21 C 8.253110 6.317517 6.466844 6.131352 6.768053 22 C 9.116545 7.394217 7.528692 7.325895 7.875920 23 C 9.111710 7.595082 7.563940 7.518568 7.907955 24 C 8.235246 6.768306 6.540710 6.572196 6.834933 25 C 7.275215 5.577265 5.290898 5.211970 5.527420 26 C 3.188175 2.501648 1.520205 2.534988 3.004007 27 C 3.525726 3.553688 2.528182 3.633130 3.692249 28 C 4.165970 4.686673 3.803838 4.786862 4.705516 29 C 4.505572 5.043331 4.345421 5.136836 5.146977 30 C 4.240313 4.364080 3.843954 4.426716 4.675317 31 C 3.591788 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156197 6.579647 7.535390 33 H 1.080788 2.853931 3.505573 4.809977 5.814143 34 H 4.282791 2.642688 1.921561 2.497053 3.079461 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072191 5.684364 5.842804 4.953398 5.700132 37 H 8.499248 6.460305 6.755600 6.299392 7.056411 38 H 9.950470 8.249556 8.489067 8.260851 8.862824 39 H 8.485639 7.238709 6.889346 7.048742 7.169156 40 H 6.736933 5.109243 4.582943 4.582316 4.738394 41 H 3.799896 3.793034 2.719514 3.876424 3.841875 42 H 5.330245 6.088013 5.429666 6.191296 6.119747 43 H 4.920559 5.047144 4.693797 5.099734 5.388937 44 H 2.746482 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955931 4.204274 2.765976 2.164267 1.092165 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219632 6.713636 27 C 4.871668 7.220425 6.527388 10.446378 7.324446 28 C 6.132547 8.521006 7.886760 11.780868 8.709601 29 C 6.577332 8.975927 8.529583 12.832519 9.505161 30 C 5.863234 8.196125 7.934671 12.657103 9.049310 31 C 4.511317 6.823777 6.573836 11.418086 7.715332 32 H 6.709683 7.846644 6.941171 8.667628 6.993560 33 H 5.682929 7.575831 7.146219 11.145523 7.982337 34 H 2.442893 4.162621 3.138762 7.033585 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670263 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678278 6.859641 42 H 7.645711 10.047739 9.610021 13.848980 10.578390 43 H 6.506573 8.755409 8.635983 13.553258 9.826389 44 H 3.375478 5.095168 4.964203 9.808006 6.071039 45 H 2.547184 3.860304 3.476802 8.050770 4.410012 46 H 2.756531 4.804550 4.176143 8.526394 5.058108 47 H 2.705171 4.535828 4.423701 9.433453 5.598737 48 H 3.435112 5.728531 5.400642 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963621 7.864565 6.662472 27 C 8.640953 9.537851 9.292104 8.082238 7.010784 28 C 10.027329 10.922808 10.652760 9.422817 8.377757 29 C 10.787119 11.783689 11.641015 10.465429 9.337204 30 C 10.268329 11.367645 11.388502 10.305489 9.085032 31 C 8.911248 10.036674 10.119136 9.086590 7.831763 32 H 7.742220 8.164404 7.888634 7.145707 6.668333 33 H 8.991492 9.939575 9.986738 9.087185 8.046007 34 H 5.048919 5.935821 5.782125 4.674041 3.489221 35 H 6.796922 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595518 7.334651 6.366732 42 H 11.866054 12.850360 12.678663 11.483588 10.378622 43 H 10.999375 12.151552 12.255777 11.218359 9.964479 44 H 7.016470 8.170914 8.492081 7.731298 6.503099 45 H 5.328551 6.429548 6.742468 6.043589 4.859879 46 H 6.422613 7.400997 7.263598 6.095657 4.868622 47 H 6.813665 7.961519 8.092947 7.108721 5.797769 48 H 7.822463 8.915001 8.895406 7.770298 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547451 5.460631 6.260295 7.057594 7.125582 33 H 3.000162 3.427926 3.797842 3.820750 3.430397 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058570 4.098278 36 H 7.272194 8.295809 9.591886 10.016897 9.192569 37 H 8.274269 9.082180 10.454846 11.099902 10.456306 38 H 9.984006 10.556229 11.941826 12.773667 12.313378 39 H 8.093593 8.125622 9.411440 10.547151 10.529589 40 H 5.852822 6.089146 7.434663 8.441319 8.278019 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933520 4.008660 45 H 3.452445 4.467318 5.684740 6.103759 5.406182 46 H 3.330102 3.688412 4.793540 5.499659 5.265411 47 H 4.012441 4.753057 5.687579 6.012121 5.443942 48 H 2.666548 3.209197 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990296 4.159761 0.000000 34 H 4.430393 4.888526 4.860058 0.000000 35 H 2.817957 7.099215 4.752652 3.499155 0.000000 36 H 7.822155 8.645568 8.506125 5.201008 5.216193 37 H 9.076265 8.204514 9.175990 5.577205 6.812325 38 H 10.968141 8.909809 10.780418 6.957715 8.937253 39 H 9.388491 7.201430 9.357838 4.970929 8.063244 40 H 7.082235 6.331566 7.461496 2.719876 5.603260 41 H 3.370755 5.081264 3.987895 3.169895 4.529553 42 H 3.392128 7.823603 4.583124 6.932386 6.068622 43 H 2.137027 7.935707 3.984632 6.554314 4.568293 44 H 2.780794 5.160712 2.713976 3.632720 2.584773 45 H 4.089256 4.593530 3.805504 2.543556 3.046170 46 H 4.263640 7.273941 6.122472 2.643129 3.063190 47 H 4.440394 8.506649 6.753647 3.897127 2.522329 48 H 3.087821 7.768079 5.614740 3.740215 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745233 10.012468 7.276028 5.403230 42 H 11.085208 12.184465 13.844616 11.523555 9.463375 43 H 9.702906 11.103599 13.066256 11.494725 9.198116 44 H 5.982665 7.017743 8.972881 8.257044 6.076002 45 H 4.760355 5.417566 7.242152 6.630639 4.570555 46 H 5.820727 6.868745 8.433164 6.315204 3.972630 47 H 5.435584 7.015757 8.903298 7.514025 5.114679 48 H 6.733535 8.114915 9.912834 8.025319 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929199 4.489104 0.000000 45 H 4.542298 7.158946 6.056917 1.774706 0.000000 46 H 3.526564 6.465198 6.100834 4.761353 4.391126 47 H 4.920723 6.937287 6.025599 4.930400 4.837827 48 H 3.563345 5.200210 4.599523 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922440196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378700442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3099 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000175 -0.000003028 -0.000002110 2 9 -0.000000303 -0.000001475 -0.000000948 3 9 0.000002395 0.000002904 0.000001482 4 8 0.000000712 0.000000800 0.000000358 5 7 -0.000001993 0.000000762 0.000000924 6 7 -0.000002194 0.000001283 0.000001603 7 7 -0.000002819 0.000002208 0.000002250 8 7 0.000000378 -0.000000974 -0.000000791 9 7 -0.000000336 0.000001550 0.000001213 10 6 -0.000002705 0.000002278 0.000002243 11 6 -0.000002069 0.000001321 0.000001420 12 6 -0.000001414 -0.000000391 0.000000104 13 6 0.000000338 -0.000000059 -0.000000128 14 6 0.000000743 -0.000001294 -0.000001061 15 6 0.000002427 -0.000001000 -0.000001324 16 6 0.000000213 -0.000001556 -0.000001315 17 6 -0.000000542 -0.000002586 -0.000001791 18 6 -0.000000150 -0.000001563 -0.000000946 19 6 -0.000000182 0.000001027 0.000000925 20 6 -0.000000184 -0.000000821 -0.000000571 21 6 -0.000001035 -0.000001306 -0.000000709 22 6 -0.000001132 -0.000000620 -0.000000202 23 6 -0.000000279 0.000000396 0.000000349 24 6 0.000000533 0.000000877 0.000000385 25 6 0.000000586 0.000000285 0.000000041 26 6 0.000000669 0.000000344 0.000000041 27 6 0.000001362 0.000001449 0.000000667 28 6 0.000001811 0.000001768 0.000000882 29 6 0.000001414 0.000001143 0.000000453 30 6 0.000000738 0.000000024 -0.000000191 31 6 0.000000380 -0.000000384 -0.000000298 32 1 -0.000003019 0.000002954 0.000002857 33 1 -0.000002079 0.000000856 0.000001168 34 1 0.000000528 0.000000487 0.000000270 35 1 0.000000463 -0.000001890 -0.000001458 36 1 -0.000000905 -0.000003294 -0.000002146 37 1 -0.000001610 -0.000002150 -0.000001121 38 1 -0.000001667 -0.000001039 -0.000000301 39 1 0.000001149 0.000001708 0.000000954 40 1 0.000001189 0.000000587 0.000000145 41 1 0.000001619 0.000001999 0.000001027 42 1 0.000001746 0.000001465 0.000000605 43 1 0.000000470 -0.000000552 -0.000000522 44 1 -0.000001753 -0.000000964 -0.000000263 45 1 -0.000001734 -0.000000666 -0.000000028 46 1 0.000002790 -0.000000312 -0.000000923 47 1 0.000002842 -0.000001782 -0.000001989 48 1 0.000002783 -0.000000771 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001411 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 0.000000038 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 66 DE= 1.23D-11 DEPred=-1.13D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00272 0.00320 0.00444 0.00853 Eigenvalues --- 0.01006 0.01158 0.01353 0.01508 0.01629 Eigenvalues --- 0.01825 0.01911 0.02056 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02437 Eigenvalues --- 0.02487 0.02522 0.03217 0.03325 0.04509 Eigenvalues --- 0.04552 0.04778 0.05239 0.05497 0.05534 Eigenvalues --- 0.05662 0.05989 0.06429 0.06591 0.07155 Eigenvalues --- 0.07368 0.08235 0.09066 0.09359 0.12658 Eigenvalues --- 0.14706 0.15489 0.15831 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16042 0.16115 0.16763 0.18342 Eigenvalues --- 0.19343 0.21020 0.21128 0.22026 0.22175 Eigenvalues --- 0.22874 0.22944 0.23299 0.23516 0.23807 Eigenvalues --- 0.24106 0.24299 0.24734 0.24923 0.24974 Eigenvalues --- 0.25013 0.25125 0.25313 0.25882 0.26827 Eigenvalues --- 0.28468 0.28995 0.29629 0.30380 0.31354 Eigenvalues --- 0.32498 0.32745 0.33480 0.34428 0.34494 Eigenvalues --- 0.34624 0.34730 0.34896 0.35262 0.35324 Eigenvalues --- 0.35360 0.35388 0.35402 0.35438 0.35444 Eigenvalues --- 0.35676 0.35901 0.35981 0.36054 0.36459 Eigenvalues --- 0.39296 0.41121 0.41386 0.41808 0.42318 Eigenvalues --- 0.42929 0.44098 0.45384 0.46267 0.46535 Eigenvalues --- 0.46705 0.46917 0.46983 0.47240 0.47711 Eigenvalues --- 0.47856 0.47973 0.48709 0.51119 0.51596 Eigenvalues --- 0.52621 0.53168 0.54287 0.55568 0.58959 Eigenvalues --- 0.63891 0.65024 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.52654213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27652951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00004 -0.00004 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.618306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972915 6.691894 2 9 0 -2.042501 10.785545 2.824365 3 9 0 2.437564 9.519138 0.032424 4 8 0 1.047527 8.397427 4.476820 5 7 0 1.088604 11.135387 5.110538 6 7 0 2.078634 10.843469 5.978894 7 7 0 2.756040 12.416638 4.498228 8 7 0 -0.525810 7.362370 6.471547 9 7 0 3.815694 4.289731 11.927145 10 6 0 3.051712 11.639122 5.571730 11 6 0 1.512221 12.064748 4.232919 12 6 0 -0.149030 10.399699 5.133795 13 6 0 -0.089732 9.166106 4.189699 14 6 0 -1.387735 8.311798 4.361174 15 6 0 -1.367141 7.088603 3.437487 16 6 0 -1.515314 7.866027 5.789415 17 6 0 -2.201012 7.294502 8.052838 18 6 0 -0.885713 7.039719 7.759749 19 6 0 3.020125 4.760518 11.221755 20 6 0 0.115654 6.462881 8.663409 21 6 0 -0.086648 6.433763 10.050956 22 6 0 0.860687 5.874086 10.893469 23 6 0 2.039611 5.337477 10.355800 24 6 0 2.257451 5.370813 8.971700 25 6 0 1.301091 5.929633 8.137430 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327454 9.829056 0.722530 29 6 0 0.361943 10.624948 0.121475 30 6 0 -0.782143 10.938172 0.849590 31 6 0 -0.919448 10.450135 2.139855 32 1 0 4.009148 11.663316 6.073713 33 1 0 0.887992 12.447581 3.438010 34 1 0 0.883798 7.976150 5.342367 35 1 0 -2.247594 8.940679 4.114301 36 1 0 -2.738605 7.100010 8.970174 37 1 0 -0.983342 6.870301 10.480071 38 1 0 0.701976 5.856558 11.966866 39 1 0 3.172394 4.956711 8.560381 40 1 0 1.461705 5.952107 7.064899 41 1 0 1.964095 8.734177 2.460252 42 1 0 0.507703 10.988515 -0.889983 43 1 0 -1.569452 11.556184 0.430752 44 1 0 -0.968714 11.062312 4.851984 45 1 0 -0.299198 10.072558 6.164126 46 1 0 -0.480891 6.483535 3.640661 47 1 0 -2.257134 6.472961 3.592363 48 1 0 -1.339857 7.401342 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402618 3.892659 5.497199 2.810643 0.000000 6 N 5.873952 5.190198 6.102719 3.050004 1.348857 7 N 7.592638 5.337440 5.332948 4.367325 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323695 9 N 9.347558 12.624367 13.066382 8.946690 10.038235 10 C 7.160599 5.850437 5.962836 3.965371 2.078518 11 C 6.566302 4.031926 4.998054 3.704682 1.346617 12 C 4.052635 3.011241 5.787041 2.423315 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745304 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194404 7.176417 2.928044 4.234381 17 C 1.716066 6.288835 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769449 4.044553 5.262200 19 C 8.187576 11.508575 12.173125 7.912800 9.039729 20 C 3.981365 7.578752 9.445944 4.705144 5.949944 21 C 4.703011 8.659502 10.782494 6.017750 6.920565 22 C 6.077384 9.882377 11.564395 6.897502 7.821479 23 C 6.762400 10.152221 11.145257 6.701487 7.876100 24 C 6.290489 9.251953 9.856556 5.552320 7.035985 25 C 4.973135 7.936507 8.936847 4.422032 6.025537 26 C 5.250404 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067479 30 C 6.915758 2.347666 3.612191 4.791647 4.657711 31 C 5.583095 1.357314 4.071554 3.680218 3.650589 32 H 7.942127 6.924680 6.600344 4.689061 3.120255 33 H 6.760033 3.424429 4.751312 4.184295 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174346 35 H 2.853261 2.260427 6.240756 3.359221 4.115757 36 H 2.453349 7.199909 10.607934 6.017334 6.769681 37 H 4.429221 8.663762 11.308061 6.518862 7.163505 38 H 6.780964 10.743016 12.603875 7.916831 8.661683 39 H 7.116277 9.699088 9.699575 5.747091 7.376966 40 H 4.908822 7.322822 7.945547 3.584591 5.552038 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030362 43 H 7.353746 2.558719 4.512692 5.761683 5.398401 44 H 4.128039 2.311029 6.100186 3.362675 2.074789 45 H 3.458519 3.834248 6.737500 2.732532 2.040991 46 H 4.225579 4.648899 5.545416 2.588090 5.124801 47 H 3.521833 4.385689 6.632688 3.925127 5.936080 48 H 4.644706 3.483513 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375373 6.341147 0.000000 9 N 9.019454 11.061568 7.619272 0.000000 10 C 1.321260 1.358072 5.647915 9.746206 0.000000 11 C 2.204717 1.319584 5.592619 11.178461 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273618 4.331231 2.941166 9.944820 4.230188 14 C 4.587166 5.834326 2.469414 10.024800 5.678488 15 C 5.694834 6.820099 3.160428 10.332945 6.692419 16 C 4.670923 6.373357 1.303110 8.881513 5.928015 17 C 5.933952 7.965168 2.304645 7.761420 7.254153 18 C 5.140750 7.267128 1.375900 6.858050 6.437799 19 C 8.085561 10.192730 6.473620 1.162818 8.901628 20 C 5.499951 7.730950 2.454549 5.391183 6.706146 21 C 6.380881 8.643405 3.723888 4.831690 7.550400 22 C 7.094449 9.343258 4.867315 3.508665 8.145990 23 C 7.033831 9.216233 5.076317 2.592560 7.976366 24 C 6.240098 8.360873 4.238349 3.511626 7.175120 25 C 5.423065 7.579043 2.857528 4.834713 6.499673 26 C 3.993680 4.247012 4.401536 11.272727 4.574376 27 C 4.330994 4.251175 5.169165 11.432375 4.625698 28 C 5.405800 4.795032 6.524594 12.744366 5.455653 29 C 6.107711 5.300737 7.194160 13.836084 6.161873 30 C 5.873906 5.293124 6.667719 13.713282 6.122776 31 C 4.886862 4.789391 5.334117 12.496527 5.381595 32 H 2.099530 2.149402 6.262767 9.416467 1.081321 33 H 3.232166 2.148167 6.087738 12.132080 3.144527 34 H 3.170854 4.892422 1.907556 8.095987 4.262608 35 H 5.080706 6.104592 3.318466 10.928647 6.122773 36 H 6.794632 8.857536 3.347899 7.720115 8.104365 37 H 6.739611 8.973699 4.064447 5.637740 7.944503 38 H 7.913298 10.150586 5.828676 3.485938 8.936279 39 H 6.520299 8.504407 4.881304 3.491962 7.321285 40 H 5.048310 7.074834 2.508211 5.652096 6.090963 41 H 4.104031 4.282644 4.916500 10.620903 4.393508 42 H 7.047718 6.010604 8.270985 14.835608 6.974883 43 H 6.678201 5.999552 7.427548 14.627651 6.913153 44 H 3.256401 3.979087 4.063092 10.900290 4.124873 45 H 2.506531 4.195760 2.736966 9.142528 3.746152 46 H 5.570236 6.812845 2.964504 9.588495 6.541284 47 H 6.602708 7.828142 3.475376 10.541079 7.667527 48 H 6.034201 6.809734 4.161721 11.278797 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730084 4.783748 3.914677 4.694593 18 C 6.590868 4.327564 4.230882 3.663403 4.349266 19 C 10.221027 8.882971 8.861728 8.894290 9.233791 20 C 7.277400 5.294031 5.231031 4.918119 5.468131 21 C 8.253117 6.317517 6.466841 6.131351 6.768046 22 C 9.116563 7.394224 7.528693 7.325894 7.875908 23 C 9.111750 7.595103 7.563947 7.518566 7.907936 24 C 8.235301 6.768336 6.540722 6.572193 6.834909 25 C 7.275260 5.577290 5.290909 5.211967 5.527398 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686673 3.803838 4.786863 4.705520 29 C 4.505567 5.043330 4.345421 5.136836 5.146981 30 C 4.240306 4.364080 3.843954 4.426715 4.675320 31 C 3.591782 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156198 6.579651 7.535394 33 H 1.080788 2.853931 3.505576 4.809976 5.814144 34 H 4.282806 2.642694 1.921562 2.497051 3.079453 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072157 5.684333 5.842791 4.953398 5.700146 37 H 8.499236 6.460294 6.755592 6.299392 7.056411 38 H 9.950481 8.249558 8.489066 8.260850 8.862815 39 H 8.485711 7.238748 6.889363 7.048739 7.169126 40 H 6.736991 5.109277 4.582960 4.582312 4.738366 41 H 3.799900 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088013 5.429666 6.191296 6.119751 43 H 4.920550 5.047144 4.693797 5.099733 5.388939 44 H 2.746481 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955939 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219639 6.713637 27 C 4.871668 7.220420 6.527387 10.446383 7.324446 28 C 6.132547 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832525 9.505161 30 C 5.863231 8.196116 7.934669 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709688 7.846628 6.941184 8.667706 6.993593 33 H 5.682923 7.575804 7.146218 11.145565 7.982351 34 H 2.442892 4.162614 3.138760 7.033590 3.729524 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848986 10.578391 43 H 6.506570 8.755399 8.635980 13.553267 9.826390 44 H 3.375467 5.095137 4.964196 9.808029 6.071044 45 H 2.547180 3.860276 3.476799 8.050794 4.410021 46 H 2.756531 4.804560 4.176136 8.526364 5.058091 47 H 2.705174 4.535849 4.423700 9.433428 5.598726 48 H 3.435112 5.728540 5.400639 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864575 6.662480 27 C 8.640948 9.537848 9.292107 8.082246 7.010793 28 C 10.027325 10.922805 10.652762 9.422825 8.377764 29 C 10.787116 11.783688 11.641020 10.465437 9.337211 30 C 10.268328 11.367646 11.388508 10.305498 9.085039 31 C 8.911247 10.036676 10.119143 9.086600 7.831771 32 H 7.742237 8.164438 7.888700 7.145794 6.668404 33 H 8.991495 9.939590 9.986773 9.087232 8.046045 34 H 5.048914 5.935819 5.782129 4.674052 3.489232 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595519 7.334660 6.366741 42 H 11.866051 12.850359 12.678667 11.483596 10.378628 43 H 10.999374 12.151554 12.255784 11.218369 9.964485 44 H 7.016467 8.170920 8.492099 7.731323 6.503119 45 H 5.328551 6.429556 6.742489 6.043619 4.859905 46 H 6.422600 7.400978 7.263571 6.095625 4.868593 47 H 6.813661 7.961508 8.092925 7.108691 5.797742 48 H 7.822456 8.914989 8.895386 7.770273 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460624 6.260284 7.057581 7.125571 33 H 3.000164 3.427932 3.797847 3.820749 3.430392 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016888 9.192557 37 H 8.274261 9.082171 10.454837 11.099895 10.456300 38 H 9.984004 10.556223 11.941820 12.773663 12.313377 39 H 8.093607 8.125636 9.411453 10.547164 10.529602 40 H 5.852836 6.089162 7.434676 8.441331 8.278030 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330108 3.688421 4.793549 5.499668 5.265418 47 H 4.012442 4.753060 5.687582 6.012123 5.443942 48 H 2.666550 3.209199 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888545 4.860071 0.000000 35 H 2.817954 7.099217 4.752645 3.499155 0.000000 36 H 7.822143 8.645543 8.506089 5.201000 5.216192 37 H 9.076259 8.204508 9.175977 5.577196 6.812329 38 H 10.968141 8.909831 10.780426 6.957710 8.937257 39 H 9.388505 7.201543 9.357900 4.970945 8.063244 40 H 7.082246 6.331653 7.461546 2.719898 5.603258 41 H 3.370755 5.081259 3.987904 3.169895 4.529553 42 H 3.392128 7.823588 4.583123 6.932386 6.068620 43 H 2.137027 7.935695 3.984623 6.554314 4.568290 44 H 2.780797 5.160711 2.713974 3.632722 2.584770 45 H 4.089258 4.593531 3.805504 2.543560 3.046176 46 H 4.263645 7.273949 6.122480 2.643119 3.063190 47 H 4.440394 8.506655 6.753646 3.897120 2.522328 48 H 3.087824 7.768078 5.614741 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745222 10.012460 7.276043 5.403248 42 H 11.085200 12.184458 13.844613 11.523567 9.463386 43 H 9.702892 11.103595 13.066256 11.494738 9.198125 44 H 5.982627 7.017729 8.972883 8.257078 6.076029 45 H 4.760321 5.417553 7.242155 6.630677 4.570590 46 H 5.820740 6.868739 8.433147 6.315166 3.972594 47 H 5.435610 7.015764 8.903292 7.513987 5.114643 48 H 6.733549 8.114914 9.912824 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526573 6.465207 6.100840 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930396 4.837828 48 H 3.563345 5.200213 4.599528 4.427169 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920657497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376917629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3036 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000494 -0.000003083 -0.000002119 2 9 -0.000000343 -0.000001415 -0.000000932 3 9 0.000002410 0.000002877 0.000001477 4 8 0.000000687 0.000000785 0.000000425 5 7 -0.000001789 0.000000518 0.000001197 6 7 -0.000002433 0.000001468 0.000001311 7 7 -0.000002463 0.000002341 0.000002205 8 7 0.000000336 -0.000000939 -0.000000575 9 7 -0.000000319 0.000001589 0.000001218 10 6 -0.000002737 0.000002134 0.000002397 11 6 -0.000002474 0.000001167 0.000001468 12 6 -0.000001275 -0.000000181 0.000000136 13 6 0.000000168 -0.000000130 -0.000000096 14 6 0.000000856 -0.000001145 -0.000001183 15 6 0.000002429 -0.000001040 -0.000001319 16 6 0.000000606 -0.000001667 -0.000001088 17 6 -0.000000407 -0.000002742 -0.000001735 18 6 -0.000000058 -0.000001422 -0.000001278 19 6 -0.000000250 0.000001002 0.000000882 20 6 -0.000000250 -0.000000857 -0.000000568 21 6 -0.000001005 -0.000001280 -0.000000750 22 6 -0.000001126 -0.000000669 -0.000000187 23 6 -0.000000272 0.000000436 0.000000335 24 6 0.000000565 0.000000899 0.000000420 25 6 0.000000464 0.000000282 0.000000021 26 6 0.000000642 0.000000312 0.000000111 27 6 0.000001390 0.000001416 0.000000689 28 6 0.000001760 0.000001844 0.000000794 29 6 0.000001423 0.000001120 0.000000494 30 6 0.000000750 0.000000027 -0.000000180 31 6 0.000000406 -0.000000371 -0.000000423 32 1 -0.000002967 0.000002955 0.000002845 33 1 -0.000002089 0.000000918 0.000001089 34 1 0.000000523 0.000000486 0.000000196 35 1 0.000000432 -0.000001876 -0.000001465 36 1 -0.000000940 -0.000003302 -0.000002142 37 1 -0.000001618 -0.000002165 -0.000001136 38 1 -0.000001662 -0.000001055 -0.000000318 39 1 0.000001150 0.000001748 0.000000970 40 1 0.000001207 0.000000624 0.000000192 41 1 0.000001630 0.000001966 0.000001017 42 1 0.000001745 0.000001458 0.000000618 43 1 0.000000488 -0.000000553 -0.000000504 44 1 -0.000001776 -0.000000983 -0.000000262 45 1 -0.000001726 -0.000000684 -0.000000134 46 1 0.000002802 -0.000000293 -0.000000901 47 1 0.000002826 -0.000001776 -0.000001967 48 1 0.000002774 -0.000000743 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001413 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 0.000000052 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 67 DE= 6.37D-12 DEPred=-9.62D-12 R=-6.62D-01 Trust test=-6.62D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00282 0.00329 0.00427 0.00852 Eigenvalues --- 0.01006 0.01178 0.01352 0.01479 0.01629 Eigenvalues --- 0.01824 0.01911 0.02056 0.02068 0.02083 Eigenvalues --- 0.02127 0.02137 0.02170 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02434 Eigenvalues --- 0.02488 0.02526 0.03215 0.03326 0.04505 Eigenvalues --- 0.04534 0.04777 0.05237 0.05497 0.05529 Eigenvalues --- 0.05661 0.05998 0.06372 0.06576 0.07158 Eigenvalues --- 0.07351 0.08233 0.09056 0.09354 0.12654 Eigenvalues --- 0.14712 0.15474 0.15829 0.15972 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16011 0.16042 0.16113 0.16801 0.18338 Eigenvalues --- 0.19342 0.21013 0.21128 0.22026 0.22167 Eigenvalues --- 0.22899 0.22938 0.23284 0.23512 0.23806 Eigenvalues --- 0.24106 0.24294 0.24739 0.24942 0.24974 Eigenvalues --- 0.25014 0.25129 0.25320 0.25881 0.26828 Eigenvalues --- 0.28481 0.28982 0.29620 0.30366 0.31324 Eigenvalues --- 0.32487 0.32715 0.33475 0.34423 0.34494 Eigenvalues --- 0.34617 0.34732 0.34899 0.35261 0.35324 Eigenvalues --- 0.35360 0.35389 0.35402 0.35441 0.35443 Eigenvalues --- 0.35676 0.35901 0.35982 0.36040 0.36456 Eigenvalues --- 0.39297 0.41087 0.41392 0.41789 0.42319 Eigenvalues --- 0.42935 0.44084 0.45384 0.46254 0.46533 Eigenvalues --- 0.46708 0.46918 0.46980 0.47232 0.47721 Eigenvalues --- 0.47840 0.47968 0.48693 0.51052 0.51762 Eigenvalues --- 0.52616 0.53124 0.54273 0.55532 0.58905 Eigenvalues --- 0.63869 0.64861 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.46681623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49300649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08992 0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02773 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00004 0.00004 2.33745 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80356 D65 -1.81264 0.00000 0.00000 0.00004 0.00004 -1.81260 D66 1.32955 0.00000 0.00000 0.00003 0.00003 1.32958 D67 0.27502 0.00000 0.00000 0.00004 0.00004 0.27505 D68 -2.86598 0.00000 0.00000 0.00003 0.00003 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.549846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996310 7.972863 6.691877 2 9 0 -2.042497 10.785566 2.824376 3 9 0 2.437544 9.519127 0.032412 4 8 0 1.047519 8.397418 4.476812 5 7 0 1.088622 11.135368 5.110547 6 7 0 2.078643 10.843435 5.978906 7 7 0 2.756079 12.416592 4.498242 8 7 0 -0.525811 7.362381 6.471547 9 7 0 3.815714 4.289798 11.927159 10 6 0 3.051736 11.639073 5.571745 11 6 0 1.512256 12.064722 4.232928 12 6 0 -0.149022 10.399697 5.133797 13 6 0 -0.089737 9.166105 4.189697 14 6 0 -1.387744 8.311806 4.361174 15 6 0 -1.367163 7.088616 3.437479 16 6 0 -1.515321 7.866023 5.789411 17 6 0 -2.201028 7.294452 8.052820 18 6 0 -0.885720 7.039706 7.759742 19 6 0 3.020140 4.760570 11.221766 20 6 0 0.115652 6.462884 8.663405 21 6 0 -0.086663 6.433747 10.050950 22 6 0 0.860677 5.874085 10.893468 23 6 0 2.039621 5.337512 10.355806 24 6 0 2.257474 5.370868 8.971708 25 6 0 1.301109 5.929672 8.137434 26 6 0 0.045824 9.650214 2.755025 27 6 0 1.187282 9.343374 2.014955 28 6 0 1.327440 9.829053 0.722523 29 6 0 0.361934 10.624956 0.121475 30 6 0 -0.782146 10.938187 0.849596 31 6 0 -0.919450 10.450148 2.139860 32 1 0 4.009170 11.663252 6.073732 33 1 0 0.888036 12.447564 3.438017 34 1 0 0.883793 7.976147 5.342361 35 1 0 -2.247600 8.940694 4.114308 36 1 0 -2.738625 7.099937 8.970148 37 1 0 -0.983373 6.870258 10.480060 38 1 0 0.701955 5.856543 11.966863 39 1 0 3.172433 4.956794 8.560394 40 1 0 1.461734 5.952160 7.064905 41 1 0 1.964080 8.734163 2.460239 42 1 0 0.507693 10.988524 -0.889982 43 1 0 -1.569451 11.556208 0.430763 44 1 0 -0.968698 11.062320 4.851986 45 1 0 -0.299197 10.072553 6.164126 46 1 0 -0.480914 6.483543 3.640642 47 1 0 -2.257158 6.472978 3.592357 48 1 0 -1.339885 7.401362 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876332 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630260 4.240517 4.789895 0.000000 5 N 5.402658 3.892665 5.497207 2.810637 0.000000 6 N 5.873982 5.190203 6.102737 3.050001 1.348857 7 N 7.592677 5.337454 5.332955 4.367310 2.190175 8 N 2.554329 5.226891 7.409149 2.743290 4.323673 9 N 9.347558 12.624354 13.066379 8.946683 10.038181 10 C 7.160632 5.850446 5.962853 3.965361 2.078518 11 C 6.566346 4.031938 4.998054 3.704669 1.346617 12 C 4.052676 3.011240 5.787042 2.423316 1.439971 13 C 4.016578 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901579 2.439509 3.829680 15 C 3.745280 3.807809 5.654879 2.936641 5.020581 16 C 1.737581 4.194410 7.176415 2.928045 4.234382 17 C 1.716066 6.288850 9.528509 4.955545 5.850761 18 C 2.542776 6.302970 8.769450 4.044555 5.262196 19 C 8.187575 11.508563 12.173123 7.912794 9.039680 20 C 3.981365 7.578750 9.445944 4.705143 5.949923 21 C 4.703009 8.659503 10.782500 6.017757 6.920558 22 C 6.077383 9.882373 11.564401 6.897506 7.821460 23 C 6.762400 10.152212 11.145255 6.701482 7.876057 24 C 6.290490 9.251940 9.856546 5.552306 7.035926 25 C 4.973135 7.936497 8.936837 4.422017 6.025485 26 C 5.250417 2.378007 3.626311 2.353176 2.973482 27 C 6.422954 3.628575 2.350430 2.641042 3.578221 28 C 7.600884 4.085240 1.343368 4.027731 4.584566 29 C 7.841019 3.621154 2.353497 4.939727 5.067488 30 C 6.915773 2.347666 3.612191 4.791646 4.657720 31 C 5.583112 1.357314 4.071554 3.680218 3.650596 32 H 7.942155 6.924689 6.600366 4.689052 3.120255 33 H 6.760081 3.424445 4.751301 4.184281 2.135287 34 H 4.108090 4.774542 5.743735 0.976449 3.174330 35 H 2.853265 2.260430 6.240757 3.359221 4.115758 36 H 2.453349 7.199928 10.607938 6.017343 6.769715 37 H 4.429219 8.663768 11.308074 6.518875 7.163518 38 H 6.780963 10.743014 12.603886 7.916839 8.661674 39 H 7.116278 9.699071 9.699558 5.747069 7.376889 40 H 4.908823 7.322809 7.945529 3.584563 5.551971 41 H 6.564434 4.515917 2.595127 2.240546 3.681893 42 H 8.880137 4.510113 2.595046 5.983955 6.030372 43 H 7.353763 2.558719 4.512693 5.761683 5.398410 44 H 4.128093 2.311026 6.100182 3.362675 2.074790 45 H 3.458560 3.834242 6.737503 2.732535 2.040991 46 H 4.225556 4.648896 5.545403 2.588089 5.124797 47 H 3.521793 4.385691 6.632682 3.925127 5.936078 48 H 4.644684 3.483509 4.930922 3.323395 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375342 6.341119 0.000000 9 N 9.019384 11.061484 7.619273 0.000000 10 C 1.321260 1.358072 5.647883 9.746117 0.000000 11 C 2.204717 1.319584 5.592597 11.178397 2.084132 12 C 2.423553 3.593246 3.340184 9.959909 3.460160 13 C 3.273618 4.331228 2.941160 9.944810 4.230186 14 C 4.587161 5.834324 2.469415 10.024803 5.678483 15 C 5.694831 6.820094 3.160442 10.332970 6.692415 16 C 4.670917 6.373355 1.303110 8.881513 5.928009 17 C 5.933969 7.965191 2.304645 7.761420 7.254171 18 C 5.140737 7.267117 1.375899 6.858050 6.437784 19 C 8.085496 10.192653 6.473621 1.162818 8.901547 20 C 5.499918 7.730918 2.454549 5.391183 6.706108 21 C 6.380866 8.643391 3.723888 4.831690 7.550381 22 C 7.094420 9.343226 4.867315 3.508665 8.145953 23 C 7.033773 9.216168 5.076317 2.592560 7.976295 24 C 6.240019 8.360786 4.238350 3.511626 7.175026 25 C 5.422995 7.578971 2.857529 4.834713 6.499594 26 C 3.993688 4.247016 4.401532 11.272719 4.574383 27 C 4.331006 4.251177 5.169162 11.432370 4.625708 28 C 5.405815 4.795042 6.524591 12.744361 5.455669 29 C 6.107727 5.300753 7.194158 13.836077 6.161892 30 C 5.873919 5.293141 6.667716 13.713272 6.122792 31 C 4.886871 4.789403 5.334114 12.496516 5.381607 32 H 2.099530 2.149402 6.262731 9.416362 1.081321 33 H 3.232166 2.148167 6.087722 12.132024 3.144527 34 H 3.170835 4.892397 1.907551 8.095981 4.262584 35 H 5.080702 6.104596 3.318464 10.928644 6.122772 36 H 6.794658 8.857570 3.347899 7.720114 8.104392 37 H 6.739619 8.973710 4.064446 5.637740 7.944511 38 H 7.913280 10.150566 5.828675 3.485938 8.936256 39 H 6.520199 8.504294 4.881305 3.491963 7.321164 40 H 5.048222 7.074743 2.508213 5.652096 6.090863 41 H 4.104043 4.282640 4.916496 10.620900 4.393514 42 H 7.047735 6.010622 8.270983 14.835601 6.974904 43 H 6.678213 5.999572 7.427546 14.627640 6.913171 44 H 3.256401 3.979089 4.063087 10.900263 4.124873 45 H 2.506529 4.195760 2.736950 9.142501 3.746151 46 H 5.570231 6.812832 2.964523 9.588530 6.541274 47 H 6.602703 7.828137 3.475390 10.541109 7.667521 48 H 6.034203 6.809734 4.161734 11.278825 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563347 0.000000 15 C 5.803914 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952304 2.506310 1.501619 2.481512 17 C 7.150911 4.730113 4.783760 3.914677 4.694580 18 C 6.590863 4.327568 4.230884 3.663405 4.349269 19 C 10.220969 8.882945 8.861719 8.894292 9.233815 20 C 7.277377 5.294023 5.231028 4.918120 5.468143 21 C 8.253109 6.317519 6.466845 6.131352 6.768053 22 C 9.116541 7.394218 7.528693 7.325895 7.875921 23 C 9.111701 7.595081 7.563940 7.518568 7.907957 24 C 8.235233 6.768302 6.540708 6.572196 6.834936 25 C 7.275204 5.577261 5.290896 5.211970 5.527423 26 C 3.188176 2.501648 1.520205 2.534988 3.004007 27 C 3.525726 3.553688 2.528182 3.633130 3.692248 28 C 4.165971 4.686674 3.803839 4.786862 4.705514 29 C 4.505576 5.043331 4.345421 5.136836 5.146975 30 C 4.240318 4.364080 3.843954 4.426715 4.675316 31 C 3.591792 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156197 6.579645 7.535389 33 H 1.080788 2.853931 3.505572 4.809978 5.814142 34 H 4.282785 2.642688 1.921561 2.497053 3.079463 35 H 4.889799 2.751740 2.170915 1.093524 2.159505 36 H 8.072195 5.684369 5.842805 4.953398 5.700129 37 H 8.499251 6.460310 6.755602 6.299392 7.056410 38 H 9.950469 8.249558 8.489069 8.260852 8.862824 39 H 8.485622 7.238703 6.889343 7.048742 7.169160 40 H 6.736918 5.109237 4.582939 4.582316 4.738398 41 H 3.799893 3.793034 2.719515 3.876423 3.841874 42 H 5.330249 6.088013 5.429666 6.191296 6.119746 43 H 4.920565 5.047144 4.693797 5.099734 5.388936 44 H 2.746483 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955929 4.204274 2.765976 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218086 5.720989 10.219632 6.713636 27 C 4.871668 7.220425 6.527388 10.446378 7.324445 28 C 6.132547 8.521007 7.886760 11.780868 8.709600 29 C 6.577332 8.975927 8.529583 12.832519 9.505160 30 C 5.863234 8.196126 7.934671 12.657103 9.049309 31 C 4.511317 6.823779 6.573836 11.418085 7.715332 32 H 6.709678 7.846640 6.941164 8.667609 6.993548 33 H 5.682930 7.575836 7.146219 11.145514 7.982334 34 H 2.442893 4.162621 3.138762 7.033584 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893187 7.120243 6.251182 9.678277 6.859640 42 H 7.645711 10.047739 9.610021 13.848980 10.578390 43 H 6.506573 8.755410 8.635983 13.553257 9.826389 44 H 3.375481 5.095175 4.964207 9.808005 6.071041 45 H 2.547184 3.860308 3.476803 8.050769 4.410013 46 H 2.756530 4.804548 4.176143 8.526397 5.058109 47 H 2.705170 4.535825 4.423700 9.433456 5.598738 48 H 3.435112 5.728529 5.400642 10.196896 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963620 7.864563 6.662469 27 C 8.640954 9.537852 9.292104 8.082235 7.010782 28 C 10.027330 10.922809 10.652759 9.422815 8.377754 29 C 10.787120 11.783690 11.641015 10.465426 9.337202 30 C 10.268330 11.367645 11.388501 10.305487 9.085030 31 C 8.911249 10.036675 10.119136 9.086588 7.831761 32 H 7.742212 8.164393 7.888617 7.145684 6.668314 33 H 8.991492 9.939574 9.986731 9.087174 8.045997 34 H 5.048920 5.935822 5.782124 4.674039 3.489218 35 H 6.796922 8.063651 8.385671 7.525536 6.151839 36 H 2.940211 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595517 7.334648 6.366729 42 H 11.866055 12.850361 12.678663 11.483586 10.378619 43 H 10.999376 12.151552 12.255776 11.218357 9.964476 44 H 7.016474 8.170917 8.492081 7.731295 6.503097 45 H 5.328554 6.429550 6.742467 6.043586 4.859876 46 H 6.422614 7.400999 7.263601 6.095661 4.868625 47 H 6.813664 7.961519 8.092949 7.108725 5.797773 48 H 7.822464 8.915003 8.895408 7.770301 6.493779 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460637 6.260304 7.057603 7.125590 33 H 3.000162 3.427922 3.797840 3.820751 3.430401 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007425 5.058570 4.098278 36 H 7.272195 8.295810 9.591886 10.016898 9.192570 37 H 8.274271 9.082182 10.454848 11.099905 10.456308 38 H 9.984008 10.556231 11.941828 12.773669 12.313379 39 H 8.093589 8.125618 9.411436 10.547148 10.529586 40 H 5.852817 6.089142 7.434659 8.441316 8.278015 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956232 4.883202 4.933518 4.008658 45 H 3.452445 4.467319 5.684741 6.103759 5.406181 46 H 3.330101 3.688410 4.793537 5.499657 5.265409 47 H 4.012440 4.753056 5.687577 6.012120 5.443941 48 H 2.666548 3.209196 3.973677 4.293687 3.897983 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430393 4.888520 4.860053 0.000000 35 H 2.817957 7.099214 4.752655 3.499155 0.000000 36 H 7.822157 8.645566 8.506131 5.201009 5.216193 37 H 9.076267 8.204511 9.175995 5.577207 6.812325 38 H 10.968143 8.909801 10.780418 6.957716 8.937253 39 H 9.388487 7.201403 9.357823 4.970925 8.063243 40 H 7.082231 6.331543 7.461483 2.719871 5.603259 41 H 3.370755 5.081268 3.987890 3.169895 4.529553 42 H 3.392128 7.823613 4.583125 6.932386 6.068622 43 H 2.137027 7.935715 3.984637 6.554314 4.568293 44 H 2.780792 5.160712 2.713977 3.632720 2.584774 45 H 4.089255 4.593530 3.805505 2.543557 3.046167 46 H 4.263639 7.273938 6.122469 2.643131 3.063190 47 H 4.440393 8.506647 6.753647 3.897128 2.522330 48 H 3.087820 7.768080 5.614740 3.740217 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745235 10.012470 7.276024 5.403226 42 H 11.085209 12.184468 13.844618 11.523551 9.463372 43 H 9.702907 11.103602 13.066257 11.494721 9.198113 44 H 5.982674 7.017750 8.972886 8.257039 6.075997 45 H 4.760359 5.417571 7.242155 6.630634 4.570550 46 H 5.820725 6.868745 8.433165 6.315209 3.972635 47 H 5.435580 7.015754 8.903297 7.514031 5.114685 48 H 6.733533 8.114914 9.912835 8.025323 5.639175 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489102 0.000000 45 H 4.542299 7.158947 6.056915 1.774706 0.000000 46 H 3.526562 6.465196 6.100833 4.761354 4.391126 47 H 4.920721 6.937285 6.025599 4.930401 4.837825 48 H 3.563344 5.200208 4.599522 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335673 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922914119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379174392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000115 -0.000003026 -0.000002121 2 9 -0.000000305 -0.000001476 -0.000000974 3 9 0.000002395 0.000002909 0.000001483 4 8 0.000000703 0.000000838 0.000000290 5 7 -0.000001986 0.000000815 0.000000892 6 7 -0.000002184 0.000001181 0.000001661 7 7 -0.000002927 0.000002228 0.000002250 8 7 0.000000353 -0.000000950 -0.000000843 9 7 -0.000000327 0.000001538 0.000001225 10 6 -0.000002718 0.000002320 0.000002188 11 6 -0.000001947 0.000001353 0.000001367 12 6 -0.000001459 -0.000000393 0.000000131 13 6 0.000000372 -0.000000068 -0.000000142 14 6 0.000000695 -0.000001315 -0.000001044 15 6 0.000002424 -0.000001007 -0.000001328 16 6 0.000000175 -0.000001534 -0.000001391 17 6 -0.000000580 -0.000002578 -0.000001774 18 6 -0.000000168 -0.000001587 -0.000000887 19 6 -0.000000277 0.000001095 0.000000837 20 6 -0.000000167 -0.000000829 -0.000000557 21 6 -0.000001006 -0.000001324 -0.000000679 22 6 -0.000001066 -0.000000650 -0.000000207 23 6 -0.000000287 0.000000395 0.000000343 24 6 0.000000544 0.000000857 0.000000461 25 6 0.000000615 0.000000273 0.000000078 26 6 0.000000688 0.000000359 0.000000044 27 6 0.000001342 0.000001459 0.000000677 28 6 0.000001840 0.000001751 0.000000883 29 6 0.000001393 0.000001148 0.000000461 30 6 0.000000722 0.000000028 -0.000000184 31 6 0.000000397 -0.000000384 -0.000000293 32 1 -0.000003034 0.000002949 0.000002857 33 1 -0.000002058 0.000000823 0.000001212 34 1 0.000000525 0.000000475 0.000000306 35 1 0.000000482 -0.000001909 -0.000001439 36 1 -0.000000906 -0.000003290 -0.000002144 37 1 -0.000001614 -0.000002143 -0.000001113 38 1 -0.000001662 -0.000001036 -0.000000325 39 1 0.000001130 0.000001712 0.000000961 40 1 0.000001195 0.000000581 0.000000121 41 1 0.000001623 0.000001994 0.000001030 42 1 0.000001749 0.000001466 0.000000600 43 1 0.000000475 -0.000000554 -0.000000523 44 1 -0.000001732 -0.000000975 -0.000000246 45 1 -0.000001737 -0.000000657 -0.000000005 46 1 0.000002791 -0.000000317 -0.000000927 47 1 0.000002850 -0.000001776 -0.000001993 48 1 0.000002781 -0.000000769 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001411 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 0.000000048 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 68 DE= 8.64D-12 DEPred=-1.55D-11 R=-5.57D-01 Trust test=-5.57D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00275 0.00320 0.00444 0.00853 Eigenvalues --- 0.01007 0.01161 0.01352 0.01508 0.01629 Eigenvalues --- 0.01825 0.01912 0.02057 0.02068 0.02094 Eigenvalues --- 0.02127 0.02137 0.02171 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02437 Eigenvalues --- 0.02487 0.02525 0.03219 0.03326 0.04508 Eigenvalues --- 0.04560 0.04779 0.05239 0.05498 0.05534 Eigenvalues --- 0.05662 0.05990 0.06428 0.06590 0.07149 Eigenvalues --- 0.07372 0.08234 0.09070 0.09356 0.12663 Eigenvalues --- 0.14703 0.15491 0.15833 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16012 0.16042 0.16115 0.16774 0.18345 Eigenvalues --- 0.19349 0.21025 0.21132 0.22026 0.22172 Eigenvalues --- 0.22880 0.22944 0.23300 0.23518 0.23808 Eigenvalues --- 0.24107 0.24305 0.24737 0.24928 0.24974 Eigenvalues --- 0.25014 0.25127 0.25318 0.25882 0.26812 Eigenvalues --- 0.28481 0.28999 0.29622 0.30379 0.31373 Eigenvalues --- 0.32504 0.32733 0.33487 0.34428 0.34494 Eigenvalues --- 0.34627 0.34730 0.34894 0.35264 0.35324 Eigenvalues --- 0.35360 0.35389 0.35403 0.35439 0.35444 Eigenvalues --- 0.35677 0.35901 0.35983 0.36061 0.36464 Eigenvalues --- 0.39289 0.41084 0.41383 0.41801 0.42319 Eigenvalues --- 0.42928 0.44095 0.45385 0.46286 0.46540 Eigenvalues --- 0.46709 0.46919 0.46978 0.47246 0.47727 Eigenvalues --- 0.47853 0.47974 0.48712 0.51125 0.51615 Eigenvalues --- 0.52620 0.53191 0.54281 0.55568 0.58962 Eigenvalues --- 0.63886 0.65056 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.04491971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25803266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00001 0.00001 1.44565 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00001 0.00001 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02773 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33745 -0.00000 0.00000 -0.00004 -0.00004 2.33740 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81260 -0.00000 0.00000 -0.00004 -0.00004 -1.81265 D66 1.32958 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00004 -0.00004 0.27501 D68 -2.86595 -0.00000 0.00000 -0.00003 -0.00003 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.551066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972919 6.691896 2 9 0 -2.042501 10.785545 2.824365 3 9 0 2.437565 9.519139 0.032425 4 8 0 1.047527 8.397427 4.476821 5 7 0 1.088603 11.135389 5.110537 6 7 0 2.078635 10.843471 5.978891 7 7 0 2.756036 12.416642 4.498224 8 7 0 -0.525810 7.362368 6.471547 9 7 0 3.815692 4.289727 11.927145 10 6 0 3.051711 11.639126 5.571725 11 6 0 1.512217 12.064750 4.232917 12 6 0 -0.149030 10.399699 5.133795 13 6 0 -0.089732 9.166106 4.189700 14 6 0 -1.387735 8.311798 4.361175 15 6 0 -1.367139 7.088602 3.437488 16 6 0 -1.515314 7.866027 5.789415 17 6 0 -2.201011 7.294505 8.052840 18 6 0 -0.885713 7.039719 7.759750 19 6 0 3.020123 4.760514 11.221755 20 6 0 0.115653 6.462881 8.663409 21 6 0 -0.086648 6.433762 10.050956 22 6 0 0.860686 5.874084 10.893469 23 6 0 2.039610 5.337474 10.355800 24 6 0 2.257450 5.370810 8.971700 25 6 0 1.301091 5.929632 8.137430 26 6 0 0.045831 9.650211 2.755027 27 6 0 1.187296 9.343379 2.014964 28 6 0 1.327455 9.829056 0.722530 29 6 0 0.361944 10.624948 0.121475 30 6 0 -0.782142 10.938171 0.849590 31 6 0 -0.919447 10.450135 2.139855 32 1 0 4.009148 11.663321 6.073706 33 1 0 0.887986 12.447583 3.438010 34 1 0 0.883798 7.976149 5.342367 35 1 0 -2.247594 8.940678 4.114300 36 1 0 -2.738603 7.100015 8.970176 37 1 0 -0.983342 6.870301 10.480071 38 1 0 0.701975 5.856557 11.966867 39 1 0 3.172393 4.956708 8.560380 40 1 0 1.461704 5.952105 7.064900 41 1 0 1.964096 8.734178 2.460253 42 1 0 0.507705 10.988515 -0.889982 43 1 0 -1.569451 11.556183 0.430752 44 1 0 -0.968716 11.062310 4.851986 45 1 0 -0.299195 10.072558 6.164127 46 1 0 -0.480890 6.483534 3.640662 47 1 0 -2.257133 6.472960 3.592363 48 1 0 -1.339855 7.401341 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240518 4.789895 0.000000 5 N 5.402616 3.892658 5.497198 2.810643 0.000000 6 N 5.873951 5.190197 6.102715 3.050004 1.348857 7 N 7.592635 5.337437 5.332946 4.367327 2.190175 8 N 2.554329 5.226895 7.409152 2.743295 4.323698 9 N 9.347558 12.624369 13.066382 8.946691 10.038239 10 C 7.160598 5.850434 5.962832 3.965372 2.078518 11 C 6.566299 4.031923 4.998053 3.704684 1.346617 12 C 4.052632 3.011242 5.787041 2.423315 1.439971 13 C 4.016560 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745306 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928045 4.234381 17 C 1.716066 6.288834 9.528506 4.955537 5.850735 18 C 2.542776 6.302967 8.769449 4.044553 5.262201 19 C 8.187576 11.508576 12.173126 7.912801 9.039734 20 C 3.981365 7.578753 9.445944 4.705144 5.949947 21 C 4.703010 8.659503 10.782493 6.017751 6.920567 22 C 6.077384 9.882377 11.564395 6.897503 7.821482 23 C 6.762400 10.152222 11.145257 6.701488 7.876104 24 C 6.290490 9.251954 9.856556 5.552321 7.035990 25 C 4.973135 7.936508 8.936847 4.422032 6.025541 26 C 5.250403 2.378007 3.626311 2.353176 2.973476 27 C 6.422946 3.628575 2.350430 2.641042 3.578214 28 C 7.600877 4.085240 1.343368 4.027731 4.584557 29 C 7.841008 3.621154 2.353497 4.939727 5.067477 30 C 6.915758 2.347666 3.612191 4.791646 4.657709 31 C 5.583094 1.357314 4.071554 3.680218 3.650588 32 H 7.942127 6.924678 6.600338 4.689062 3.120255 33 H 6.760028 3.424425 4.751314 4.184297 2.135286 34 H 4.108080 4.774543 5.743734 0.976449 3.174348 35 H 2.853261 2.260427 6.240756 3.359221 4.115757 36 H 2.453349 7.199908 10.607934 6.017333 6.769679 37 H 4.429221 8.663763 11.308061 6.518862 7.163507 38 H 6.780964 10.743017 12.603875 7.916831 8.661686 39 H 7.116278 9.699089 9.699576 5.747092 7.376971 40 H 4.908822 7.322823 7.945548 3.584592 5.552042 41 H 6.564430 4.515917 2.595127 2.240546 3.681889 42 H 8.880127 4.510113 2.595046 5.983955 6.030361 43 H 7.353745 2.558719 4.512692 5.761683 5.398399 44 H 4.128033 2.311030 6.100188 3.362675 2.074789 45 H 3.458517 3.834250 6.737499 2.732531 2.040991 46 H 4.225580 4.648900 5.545417 2.588090 5.124802 47 H 3.521836 4.385689 6.632688 3.925127 5.936080 48 H 4.644708 3.483514 4.930926 3.323389 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375376 6.341151 0.000000 9 N 9.019460 11.061577 7.619273 0.000000 10 C 1.321260 1.358072 5.647919 9.746215 0.000000 11 C 2.204717 1.319584 5.592621 11.178468 2.084132 12 C 2.423553 3.593246 3.340198 9.959939 3.460160 13 C 3.273617 4.331231 2.941166 9.944821 4.230187 14 C 4.587166 5.834326 2.469414 10.024800 5.678488 15 C 5.694834 6.820099 3.160427 10.332944 6.692420 16 C 4.670925 6.373358 1.303110 8.881514 5.928017 17 C 5.933953 7.965167 2.304645 7.761421 7.254154 18 C 5.140753 7.267130 1.375899 6.858050 6.437803 19 C 8.085567 10.192738 6.473621 1.162818 8.901637 20 C 5.499955 7.730955 2.454549 5.391183 6.706151 21 C 6.380886 8.643410 3.723888 4.831691 7.550406 22 C 7.094455 9.343264 4.867315 3.508666 8.145997 23 C 7.033837 9.216240 5.076317 2.592560 7.976374 24 C 6.240104 8.360880 4.238349 3.511626 7.175128 25 C 5.423070 7.579050 2.857528 4.834713 6.499680 26 C 3.993678 4.247010 4.401536 11.272728 4.574373 27 C 4.330991 4.251173 5.169165 11.432376 4.625695 28 C 5.405796 4.795029 6.524594 12.744367 5.455649 29 C 6.107708 5.300733 7.194161 13.836085 6.161869 30 C 5.873903 5.293119 6.667719 13.713283 6.122771 31 C 4.886860 4.789387 5.334117 12.496528 5.381592 32 H 2.099530 2.149401 6.262772 9.416479 1.081321 33 H 3.232166 2.148167 6.087740 12.132085 3.144527 34 H 3.170857 4.892425 1.907556 8.095988 4.262611 35 H 5.080706 6.104591 3.318466 10.928647 6.122773 36 H 6.794633 8.857535 3.347899 7.720116 8.104365 37 H 6.739615 8.973703 4.064447 5.637740 7.944508 38 H 7.913303 10.150592 5.828676 3.485939 8.936286 39 H 6.520305 8.504416 4.881304 3.491962 7.321294 40 H 5.048315 7.074840 2.508211 5.652096 6.090969 41 H 4.104028 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010599 8.270986 14.835609 6.974878 43 H 6.678198 5.999546 7.427549 14.627652 6.913149 44 H 3.256401 3.979087 4.063092 10.900290 4.124872 45 H 2.506531 4.195760 2.736967 9.142528 3.746152 46 H 5.570236 6.812846 2.964503 9.588493 6.541285 47 H 6.602709 7.828141 3.475375 10.541078 7.667527 48 H 6.034200 6.809733 4.161721 11.278796 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150882 4.730082 4.783747 3.914677 4.694594 18 C 6.590869 4.327563 4.230882 3.663403 4.349266 19 C 10.221033 8.882972 8.861729 8.894290 9.233790 20 C 7.277403 5.294032 5.231031 4.918119 5.468131 21 C 8.253119 6.317517 6.466842 6.131351 6.768045 22 C 9.116567 7.394225 7.528693 7.325894 7.875907 23 C 9.111755 7.595104 7.563948 7.518566 7.907935 24 C 8.235306 6.768337 6.540723 6.572193 6.834907 25 C 7.275265 5.577291 5.290910 5.211967 5.527397 26 C 3.188173 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686673 3.803838 4.786863 4.705520 29 C 4.505564 5.043331 4.345421 5.136837 5.146981 30 C 4.240303 4.364081 3.843954 4.426715 4.675321 31 C 3.591779 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579652 7.535395 33 H 1.080788 2.853930 3.505576 4.809975 5.814144 34 H 4.282808 2.642694 1.921562 2.497050 3.079452 35 H 4.889793 2.751742 2.170915 1.093524 2.159505 36 H 8.072155 5.684331 5.842790 4.953398 5.700147 37 H 8.499238 6.460294 6.755593 6.299392 7.056411 38 H 9.950484 8.249559 8.489066 8.260851 8.862814 39 H 8.485717 7.238749 6.889364 7.048739 7.169125 40 H 6.736996 5.109278 4.582961 4.582312 4.738364 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088013 5.429666 6.191297 6.119752 43 H 4.920546 5.047145 4.693797 5.099733 5.388940 44 H 2.746481 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745147 4.180796 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451730 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219640 6.713638 27 C 4.871668 7.220419 6.527387 10.446383 7.324446 28 C 6.132547 8.521001 7.886759 11.780873 8.709601 29 C 6.577331 8.975920 8.529581 12.832526 9.505162 30 C 5.863231 8.196115 7.934669 12.657112 9.049311 31 C 4.511314 6.823766 6.573834 11.418096 7.715334 32 H 6.709690 7.846630 6.941189 8.667717 6.993600 33 H 5.682923 7.575802 7.146218 11.145570 7.982353 34 H 2.442891 4.162613 3.138760 7.033591 3.729524 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678281 6.859641 42 H 7.645710 10.047732 9.610019 13.848987 10.578391 43 H 6.506570 8.755398 8.635980 13.553268 9.826391 44 H 3.375465 5.095132 4.964194 9.808029 6.071042 45 H 2.547181 3.860274 3.476798 8.050795 4.410021 46 H 2.756531 4.804560 4.176136 8.526363 5.058090 47 H 2.705175 4.535850 4.423701 9.433427 5.598726 48 H 3.435112 5.728541 5.400638 10.196869 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388509 10.305499 9.085040 31 C 8.911247 10.036676 10.119144 9.086601 7.831771 32 H 7.742245 8.164447 7.888710 7.145804 6.668413 33 H 8.991497 9.939593 9.986777 9.087237 8.046048 34 H 5.048915 5.935819 5.782129 4.674053 3.489233 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595520 7.334660 6.366741 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999374 12.151554 12.255784 11.218369 9.964486 44 H 7.016466 8.170919 8.492099 7.731323 6.503119 45 H 5.328551 6.429556 6.742489 6.043619 4.859905 46 H 6.422599 7.400977 7.263570 6.095623 4.868591 47 H 6.813661 7.961508 8.092924 7.108690 5.797741 48 H 7.822455 8.914988 8.895385 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057575 7.125566 33 H 3.000164 3.427934 3.797848 3.820749 3.430389 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192556 37 H 8.274262 9.082171 10.454837 11.099895 10.456301 38 H 9.984004 10.556223 11.941821 12.773664 12.313377 39 H 8.093608 8.125637 9.411454 10.547165 10.529603 40 H 5.852836 6.089162 7.434677 8.441332 8.278030 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724072 3.956236 4.883208 4.933525 4.008665 45 H 3.452446 4.467316 5.684739 6.103759 5.406184 46 H 3.330109 3.688422 4.793550 5.499669 5.265419 47 H 4.012442 4.753060 5.687582 6.012123 5.443943 48 H 2.666550 3.209199 3.973681 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990288 4.159761 0.000000 34 H 4.430393 4.888549 4.860073 0.000000 35 H 2.817954 7.099217 4.752643 3.499154 0.000000 36 H 7.822142 8.645545 8.506085 5.201000 5.216191 37 H 9.076260 8.204514 9.175978 5.577197 6.812330 38 H 10.968141 8.909840 10.780428 6.957710 8.937257 39 H 9.388506 7.201554 9.357906 4.970946 8.063244 40 H 7.082247 6.331661 7.461550 2.719899 5.603258 41 H 3.370755 5.081256 3.987907 3.169894 4.529553 42 H 3.392128 7.823581 4.583122 6.932385 6.068620 43 H 2.137027 7.935690 3.984620 6.554314 4.568290 44 H 2.780798 5.160711 2.713973 3.632722 2.584770 45 H 4.089259 4.593531 3.805503 2.543559 3.046177 46 H 4.263646 7.273949 6.122481 2.643118 3.063190 47 H 4.440394 8.506656 6.753645 3.897120 2.522328 48 H 3.087824 7.768077 5.614740 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012460 7.276044 5.403249 42 H 11.085200 12.184458 13.844613 11.523568 9.463387 43 H 9.702892 11.103596 13.066257 11.494739 9.198126 44 H 5.982622 7.017727 8.972882 8.257079 6.076029 45 H 4.760318 5.417553 7.242155 6.630677 4.570590 46 H 5.820742 6.868738 8.433146 6.315164 3.972592 47 H 5.435612 7.015765 8.903291 7.513985 5.114641 48 H 6.733550 8.114914 9.912824 8.025286 5.639143 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929204 4.489110 0.000000 45 H 4.542294 7.158947 6.056920 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930396 4.837829 48 H 3.563344 5.200214 4.599528 4.427169 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920397069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376657156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000015 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2191. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000359 -0.000003135 -0.000002106 2 9 -0.000000335 -0.000001422 -0.000000904 3 9 0.000002401 0.000002881 0.000001486 4 8 0.000000733 0.000000793 0.000000411 5 7 -0.000001974 0.000000418 0.000001148 6 7 -0.000002400 0.000001460 0.000001408 7 7 -0.000002454 0.000002146 0.000002379 8 7 0.000000479 -0.000000936 -0.000000790 9 7 -0.000000327 0.000001599 0.000001213 10 6 -0.000002607 0.000002374 0.000002195 11 6 -0.000002334 0.000001305 0.000001485 12 6 -0.000001251 -0.000000192 0.000000059 13 6 0.000000091 -0.000000189 -0.000000116 14 6 0.000000864 -0.000001110 -0.000001161 15 6 0.000002382 -0.000001039 -0.000001322 16 6 0.000000449 -0.000001586 -0.000001131 17 6 -0.000000547 -0.000002686 -0.000001777 18 6 -0.000000173 -0.000001436 -0.000001078 19 6 -0.000000368 0.000001066 0.000000775 20 6 -0.000000228 -0.000000865 -0.000000552 21 6 -0.000000998 -0.000001286 -0.000000620 22 6 -0.000001029 -0.000000719 -0.000000225 23 6 -0.000000228 0.000000408 0.000000377 24 6 0.000000597 0.000000870 0.000000574 25 6 0.000000559 0.000000228 -0.000000004 26 6 0.000000616 0.000000330 0.000000091 27 6 0.000001381 0.000001428 0.000000686 28 6 0.000001776 0.000001845 0.000000786 29 6 0.000001434 0.000001117 0.000000498 30 6 0.000000743 0.000000027 -0.000000177 31 6 0.000000411 -0.000000396 -0.000000411 32 1 -0.000003023 0.000002927 0.000002848 33 1 -0.000002128 0.000000915 0.000001067 34 1 0.000000521 0.000000457 0.000000256 35 1 0.000000452 -0.000001889 -0.000001463 36 1 -0.000000920 -0.000003298 -0.000002137 37 1 -0.000001635 -0.000002146 -0.000001152 38 1 -0.000001672 -0.000001043 -0.000000352 39 1 0.000001119 0.000001758 0.000000955 40 1 0.000001199 0.000000634 0.000000123 41 1 0.000001636 0.000001968 0.000001015 42 1 0.000001746 0.000001459 0.000000613 43 1 0.000000485 -0.000000554 -0.000000505 44 1 -0.000001802 -0.000000964 -0.000000283 45 1 -0.000001736 -0.000000716 -0.000000081 46 1 0.000002823 -0.000000303 -0.000000898 47 1 0.000002853 -0.000001759 -0.000001969 48 1 0.000002779 -0.000000742 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000041 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 69 DE= -6.18D-11 DEPred=-1.55D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00273 0.00325 0.00433 0.00853 Eigenvalues --- 0.01006 0.01176 0.01353 0.01489 0.01629 Eigenvalues --- 0.01824 0.01911 0.02057 0.02068 0.02086 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02262 0.02434 Eigenvalues --- 0.02488 0.02529 0.03215 0.03329 0.04508 Eigenvalues --- 0.04539 0.04778 0.05239 0.05498 0.05530 Eigenvalues --- 0.05662 0.05998 0.06383 0.06576 0.07152 Eigenvalues --- 0.07356 0.08234 0.09062 0.09358 0.12659 Eigenvalues --- 0.14746 0.15481 0.15830 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16012 0.16043 0.16114 0.16810 0.18339 Eigenvalues --- 0.19345 0.21019 0.21127 0.22025 0.22172 Eigenvalues --- 0.22883 0.22938 0.23290 0.23517 0.23806 Eigenvalues --- 0.24102 0.24285 0.24736 0.24931 0.24975 Eigenvalues --- 0.25014 0.25128 0.25325 0.25882 0.26844 Eigenvalues --- 0.28500 0.28990 0.29620 0.30376 0.31317 Eigenvalues --- 0.32494 0.32730 0.33478 0.34429 0.34494 Eigenvalues --- 0.34621 0.34728 0.34894 0.35265 0.35332 Eigenvalues --- 0.35360 0.35389 0.35403 0.35438 0.35442 Eigenvalues --- 0.35675 0.35902 0.35984 0.36045 0.36459 Eigenvalues --- 0.39305 0.41106 0.41399 0.41810 0.42317 Eigenvalues --- 0.42941 0.44091 0.45384 0.46255 0.46524 Eigenvalues --- 0.46705 0.46919 0.46978 0.47237 0.47727 Eigenvalues --- 0.47859 0.47970 0.48706 0.51086 0.51717 Eigenvalues --- 0.52617 0.53159 0.54273 0.55549 0.58955 Eigenvalues --- 0.63876 0.64855 1.26081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.86593539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49187697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13512 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.111660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972875 6.691880 2 9 0 -2.042499 10.785560 2.824373 3 9 0 2.437548 9.519131 0.032414 4 8 0 1.047520 8.397420 4.476813 5 7 0 1.088618 11.135371 5.110547 6 7 0 2.078638 10.843440 5.978908 7 7 0 2.756074 12.416598 4.498244 8 7 0 -0.525811 7.362378 6.471546 9 7 0 3.815712 4.289787 11.927155 10 6 0 3.051730 11.639079 5.571748 11 6 0 1.512251 12.064725 4.232929 12 6 0 -0.149025 10.399697 5.133795 13 6 0 -0.089737 9.166105 4.189697 14 6 0 -1.387743 8.311804 4.361173 15 6 0 -1.367158 7.088613 3.437480 16 6 0 -1.515320 7.866024 5.789411 17 6 0 -2.201024 7.294464 8.052824 18 6 0 -0.885718 7.039710 7.759743 19 6 0 3.020138 4.760561 11.221762 20 6 0 0.115653 6.462884 8.663405 21 6 0 -0.086659 6.433752 10.050951 22 6 0 0.860680 5.874087 10.893467 23 6 0 2.039620 5.337506 10.355803 24 6 0 2.257470 5.370857 8.971705 25 6 0 1.301105 5.929664 8.137432 26 6 0 0.045824 9.650213 2.755025 27 6 0 1.187285 9.343375 2.014957 28 6 0 1.327443 9.829054 0.722524 29 6 0 0.361935 10.624954 0.121474 30 6 0 -0.782146 10.938183 0.849594 31 6 0 -0.919450 10.450145 2.139858 32 1 0 4.009163 11.663261 6.073737 33 1 0 0.888032 12.447566 3.438016 34 1 0 0.883793 7.976148 5.342362 35 1 0 -2.247600 8.940690 4.114306 36 1 0 -2.738620 7.099955 8.970154 37 1 0 -0.983365 6.870269 10.480062 38 1 0 0.701961 5.856548 11.966863 39 1 0 3.172425 4.956778 8.560390 40 1 0 1.461727 5.952149 7.064903 41 1 0 1.964083 8.734167 2.460242 42 1 0 0.507695 10.988523 -0.889983 43 1 0 -1.569453 11.556202 0.430760 44 1 0 -0.968701 11.062319 4.851983 45 1 0 -0.299201 10.072555 6.164125 46 1 0 -0.480909 6.483541 3.640645 47 1 0 -2.257154 6.472974 3.592357 48 1 0 -1.339880 7.401357 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630258 4.240517 4.789895 0.000000 5 N 5.402647 3.892666 5.497206 2.810637 0.000000 6 N 5.873971 5.190204 6.102737 3.050001 1.348857 7 N 7.592667 5.337456 5.332955 4.367311 2.190175 8 N 2.554329 5.226891 7.409150 2.743290 4.323676 9 N 9.347558 12.624356 13.066378 8.946683 10.038188 10 C 7.160621 5.850448 5.962854 3.965362 2.078519 11 C 6.566336 4.031940 4.998054 3.704670 1.346617 12 C 4.052666 3.011240 5.787041 2.423316 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901580 2.439509 3.829680 15 C 3.745286 3.807808 5.654881 2.936641 5.020581 16 C 1.737581 4.194408 7.176416 2.928044 4.234380 17 C 1.716066 6.288846 9.528509 4.955543 5.850753 18 C 2.542776 6.302969 8.769449 4.044554 5.262194 19 C 8.187576 11.508565 12.173122 7.912794 9.039686 20 C 3.981365 7.578750 9.445944 4.705142 5.949924 21 C 4.703010 8.659502 10.782498 6.017755 6.920556 22 C 6.077383 9.882373 11.564399 6.897504 7.821460 23 C 6.762400 10.152213 11.145254 6.701482 7.876062 24 C 6.290490 9.251942 9.856547 5.552307 7.035935 25 C 4.973135 7.936499 8.936838 4.422019 6.025493 26 C 5.250414 2.378007 3.626311 2.353176 2.973482 27 C 6.422952 3.628575 2.350430 2.641042 3.578220 28 C 7.600883 4.085240 1.343368 4.027731 4.584566 29 C 7.841017 3.621154 2.353497 4.939728 5.067488 30 C 6.915770 2.347666 3.612191 4.791647 4.657721 31 C 5.583108 1.357314 4.071554 3.680218 3.650597 32 H 7.942144 6.924691 6.600367 4.689052 3.120255 33 H 6.760072 3.424447 4.751301 4.184282 2.135287 34 H 4.108087 4.774542 5.743736 0.976449 3.174332 35 H 2.853264 2.260429 6.240757 3.359221 4.115758 36 H 2.453349 7.199923 10.607937 6.017340 6.769704 37 H 4.429220 8.663766 11.308071 6.518871 7.163512 38 H 6.780964 10.743014 12.603882 7.916836 8.661671 39 H 7.116278 9.699074 9.699561 5.747072 7.376902 40 H 4.908823 7.322811 7.945532 3.584568 5.551982 41 H 6.564433 4.515917 2.595127 2.240546 3.681893 42 H 8.880135 4.510113 2.595046 5.983955 6.030372 43 H 7.353759 2.558719 4.512693 5.761683 5.398411 44 H 4.128083 2.311026 6.100181 3.362675 2.074790 45 H 3.458548 3.834241 6.737503 2.732536 2.040991 46 H 4.225562 4.648896 5.545406 2.588089 5.124797 47 H 3.521802 4.385690 6.632684 3.925127 5.936078 48 H 4.644689 3.483509 4.930924 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375345 6.341122 0.000000 9 N 9.019392 11.061492 7.619273 0.000000 10 C 1.321260 1.358072 5.647886 9.746126 0.000000 11 C 2.204717 1.319584 5.592600 11.178404 2.084132 12 C 2.423553 3.593246 3.340187 9.959914 3.460160 13 C 3.273618 4.331229 2.941161 9.944811 4.230187 14 C 4.587161 5.834324 2.469415 10.024802 5.678484 15 C 5.694831 6.820095 3.160439 10.332965 6.692416 16 C 4.670915 6.373354 1.303110 8.881513 5.928007 17 C 5.933959 7.965182 2.304645 7.761420 7.254161 18 C 5.140734 7.267114 1.375900 6.858050 6.437781 19 C 8.085503 10.192660 6.473621 1.162818 8.901554 20 C 5.499919 7.730918 2.454549 5.391183 6.706108 21 C 6.380862 8.643387 3.723888 4.831690 7.550376 22 C 7.094419 9.343224 4.867315 3.508665 8.145952 23 C 7.033779 9.216173 5.076317 2.592560 7.976301 24 C 6.240030 8.360797 4.238350 3.511626 7.175038 25 C 5.423004 7.578980 2.857528 4.834713 6.499603 26 C 3.993688 4.247017 4.401532 11.272719 4.574384 27 C 4.331006 4.251178 5.169162 11.432369 4.625709 28 C 5.405816 4.795043 6.524592 12.744360 5.455670 29 C 6.107727 5.300755 7.194158 13.836077 6.161894 30 C 5.873919 5.293143 6.667716 13.713273 6.122794 31 C 4.886872 4.789405 5.334114 12.496517 5.381608 32 H 2.099530 2.149402 6.262734 9.416371 1.081321 33 H 3.232165 2.148167 6.087725 12.132030 3.144527 34 H 3.170837 4.892399 1.907552 8.095981 4.262586 35 H 5.080702 6.104597 3.318465 10.928645 6.122773 36 H 6.794646 8.857558 3.347899 7.720115 8.104379 37 H 6.739610 8.973701 4.064447 5.637740 7.944500 38 H 7.913276 10.150562 5.828676 3.485938 8.936251 39 H 6.520215 8.504310 4.881304 3.491963 7.321182 40 H 5.048236 7.074756 2.508212 5.652096 6.090878 41 H 4.104042 4.282640 4.916497 10.620899 4.393514 42 H 7.047735 6.010624 8.270984 14.835601 6.974906 43 H 6.678214 5.999574 7.427546 14.627641 6.913173 44 H 3.256401 3.979089 4.063090 10.900269 4.124873 45 H 2.506529 4.195760 2.736954 9.142507 3.746151 46 H 5.570231 6.812834 2.964519 9.588522 6.541275 47 H 6.602703 7.828138 3.475387 10.541103 7.667521 48 H 6.034203 6.809735 4.161731 11.278819 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952303 2.506309 1.501619 2.481512 17 C 7.150903 4.730106 4.783757 3.914677 4.694583 18 C 6.590862 4.327567 4.230883 3.663404 4.349269 19 C 10.220975 8.882950 8.861720 8.894292 9.233810 20 C 7.277378 5.294025 5.231028 4.918120 5.468141 21 C 8.253106 6.317518 6.466844 6.131352 6.768052 22 C 9.116541 7.394219 7.528692 7.325895 7.875918 23 C 9.111706 7.595085 7.563941 7.518567 7.907953 24 C 8.235243 6.768309 6.540710 6.572195 6.834930 25 C 7.275211 5.577267 5.290898 5.211969 5.527417 26 C 3.188178 2.501648 1.520204 2.534988 3.004007 27 C 3.525727 3.553688 2.528182 3.633131 3.692249 28 C 4.165972 4.686673 3.803839 4.786862 4.705516 29 C 4.505577 5.043330 4.345421 5.136836 5.146977 30 C 4.240320 4.364080 3.843954 4.426715 4.675317 31 C 3.591794 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156197 6.579646 7.535389 33 H 1.080788 2.853931 3.505573 4.809979 5.814144 34 H 4.282787 2.642689 1.921561 2.497053 3.079461 35 H 4.889800 2.751741 2.170915 1.093524 2.159505 36 H 8.072184 5.684360 5.842802 4.953398 5.700134 37 H 8.499244 6.460306 6.755600 6.299393 7.056411 38 H 9.950466 8.249558 8.489068 8.260852 8.862823 39 H 8.485636 7.238712 6.889346 7.048741 7.169152 40 H 6.736929 5.109245 4.582943 4.582315 4.738390 41 H 3.799893 3.793034 2.719515 3.876424 3.841876 42 H 5.330250 6.088013 5.429666 6.191296 6.119747 43 H 4.920567 5.047143 4.693797 5.099734 5.388937 44 H 2.746483 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745141 4.180794 46 H 5.955930 4.204274 2.765976 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720988 10.219632 6.713636 27 C 4.871668 7.220424 6.527388 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780867 8.709600 29 C 6.577332 8.975926 8.529582 12.832519 9.505160 30 C 5.863233 8.196123 7.934670 12.657103 9.049309 31 C 4.511316 6.823776 6.573835 11.418086 7.715332 32 H 6.709677 7.846630 6.941160 8.667617 6.993549 33 H 5.682930 7.575829 7.146217 11.145520 7.982335 34 H 2.442892 4.162619 3.138760 7.033584 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631217 2.672937 3.409227 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251181 9.678277 6.859640 42 H 7.645711 10.047737 9.610020 13.848980 10.578390 43 H 6.506572 8.755407 8.635982 13.553258 9.826389 44 H 3.375480 5.095168 4.964206 9.808011 6.071043 45 H 2.547181 3.860299 3.476802 8.050776 4.410015 46 H 2.756530 4.804551 4.176142 8.526390 5.058106 47 H 2.705171 4.535831 4.423701 9.433450 5.598735 48 H 3.435112 5.728532 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963621 7.864565 6.662471 27 C 8.640952 9.537850 9.292103 8.082236 7.010783 28 C 10.027328 10.922807 10.652759 9.422816 8.377756 29 C 10.787118 11.783688 11.641015 10.465428 9.337203 30 C 10.268329 11.367645 11.388502 10.305488 9.085031 31 C 8.911248 10.036674 10.119136 9.086590 7.831762 32 H 7.742206 8.164391 7.888622 7.145697 6.668324 33 H 8.991490 9.939574 9.986735 9.087182 8.046004 34 H 5.048918 5.935820 5.782124 4.674041 3.489220 35 H 6.796923 8.063652 8.385671 7.525536 6.151839 36 H 2.940212 4.261085 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595516 7.334650 6.366731 42 H 11.866054 12.850360 12.678663 11.483587 10.378621 43 H 10.999375 12.151552 12.255777 11.218359 9.964478 44 H 7.016474 8.170919 8.492086 7.731302 6.503103 45 H 5.328554 6.429552 6.742473 6.043595 4.859883 46 H 6.422611 7.400994 7.263595 6.095653 4.868618 47 H 6.813664 7.961517 8.092944 7.108718 5.797766 48 H 7.822462 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547456 5.460638 6.260305 7.057605 7.125592 33 H 3.000163 3.427922 3.797840 3.820752 3.430403 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098278 36 H 7.272192 8.295808 9.591885 10.016896 9.192567 37 H 8.274269 9.082180 10.454845 11.099902 10.456306 38 H 9.984006 10.556228 11.941826 12.773667 12.313378 39 H 8.093592 8.125621 9.411439 10.547150 10.529588 40 H 5.852821 6.089145 7.434662 8.441318 8.278018 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933517 4.008657 45 H 3.452445 4.467319 5.684741 6.103758 5.406181 46 H 3.330103 3.688413 4.793540 5.499660 5.265411 47 H 4.012441 4.753057 5.687579 6.012121 5.443941 48 H 2.666548 3.209197 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990301 4.159762 0.000000 34 H 4.430393 4.888522 4.860055 0.000000 35 H 2.817956 7.099215 4.752656 3.499155 0.000000 36 H 7.822154 8.645552 8.506121 5.201006 5.216193 37 H 9.076265 8.204499 9.175989 5.577204 6.812326 38 H 10.968142 8.909794 10.780416 6.957714 8.937254 39 H 9.388490 7.201423 9.357835 4.970929 8.063243 40 H 7.082234 6.331559 7.461493 2.719876 5.603259 41 H 3.370755 5.081269 3.987889 3.169896 4.529553 42 H 3.392128 7.823615 4.583126 6.932386 6.068622 43 H 2.137027 7.935717 3.984640 6.554314 4.568292 44 H 2.780791 5.160712 2.713977 3.632721 2.584775 45 H 4.089254 4.593530 3.805505 2.543559 3.046167 46 H 4.263640 7.273939 6.122471 2.643128 3.063190 47 H 4.440393 8.506647 6.753649 3.897126 2.522329 48 H 3.087820 7.768080 5.614741 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745232 10.012467 7.276027 5.403230 42 H 11.085207 12.184465 13.844616 11.523553 9.463374 43 H 9.702904 11.103600 13.066256 11.494724 9.198115 44 H 5.982665 7.017747 8.972887 8.257048 6.076005 45 H 4.760348 5.417567 7.242155 6.630645 4.570560 46 H 5.820729 6.868744 8.433161 6.315199 3.972626 47 H 5.435588 7.015758 8.903297 7.514021 5.114675 48 H 6.733537 8.114915 9.912833 8.025315 5.639168 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929195 4.489101 0.000000 45 H 4.542299 7.158946 6.056915 1.774706 0.000000 46 H 3.526565 6.465199 6.100834 4.761354 4.391126 47 H 4.920723 6.937286 6.025599 4.930401 4.837825 48 H 3.563345 5.200209 4.599523 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923387115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379647386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3089. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1470. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000209 -0.000002988 -0.000002126 2 9 -0.000000321 -0.000001464 -0.000000992 3 9 0.000002411 0.000002901 0.000001475 4 8 0.000000683 0.000000836 0.000000305 5 7 -0.000001842 0.000000909 0.000000902 6 7 -0.000002194 0.000001139 0.000001645 7 7 -0.000002948 0.000002321 0.000002146 8 7 0.000000324 -0.000000938 -0.000000702 9 7 -0.000000302 0.000001525 0.000001242 10 6 -0.000002813 0.000002200 0.000002299 11 6 -0.000002087 0.000001269 0.000001318 12 6 -0.000001479 -0.000000367 0.000000190 13 6 0.000000373 -0.000000063 -0.000000125 14 6 0.000000758 -0.000001304 -0.000001045 15 6 0.000002442 -0.000001019 -0.000001336 16 6 0.000000243 -0.000001613 -0.000001306 17 6 -0.000000472 -0.000002635 -0.000001795 18 6 -0.000000139 -0.000001567 -0.000000981 19 6 -0.000000319 0.000001112 0.000000809 20 6 -0.000000166 -0.000000827 -0.000000592 21 6 -0.000001009 -0.000001310 -0.000000718 22 6 -0.000001044 -0.000000659 -0.000000213 23 6 -0.000000276 0.000000398 0.000000353 24 6 0.000000512 0.000000876 0.000000453 25 6 0.000000573 0.000000277 0.000000073 26 6 0.000000718 0.000000341 0.000000066 27 6 0.000001366 0.000001444 0.000000682 28 6 0.000001791 0.000001775 0.000000881 29 6 0.000001407 0.000001141 0.000000458 30 6 0.000000734 0.000000026 -0.000000185 31 6 0.000000393 -0.000000351 -0.000000329 32 1 -0.000002983 0.000002956 0.000002873 33 1 -0.000002027 0.000000823 0.000001228 34 1 0.000000520 0.000000492 0.000000251 35 1 0.000000465 -0.000001894 -0.000001445 36 1 -0.000000910 -0.000003296 -0.000002140 37 1 -0.000001617 -0.000002145 -0.000001123 38 1 -0.000001667 -0.000001038 -0.000000327 39 1 0.000001125 0.000001719 0.000000962 40 1 0.000001188 0.000000586 0.000000169 41 1 0.000001617 0.000001991 0.000001027 42 1 0.000001744 0.000001462 0.000000610 43 1 0.000000478 -0.000000556 -0.000000521 44 1 -0.000001714 -0.000000985 -0.000000226 45 1 -0.000001716 -0.000000635 -0.000000050 46 1 0.000002782 -0.000000305 -0.000000923 47 1 0.000002831 -0.000001790 -0.000001988 48 1 0.000002779 -0.000000771 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001411 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 0.000000043 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 70 DE= 4.55D-11 DEPred=-1.11D-11 R=-4.09D+00 Trust test=-4.09D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00278 0.00320 0.00442 0.00854 Eigenvalues --- 0.01008 0.01162 0.01353 0.01509 0.01629 Eigenvalues --- 0.01825 0.01912 0.02057 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02171 0.02171 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02487 0.02528 0.03221 0.03331 0.04509 Eigenvalues --- 0.04563 0.04780 0.05240 0.05497 0.05534 Eigenvalues --- 0.05662 0.05992 0.06419 0.06590 0.07151 Eigenvalues --- 0.07370 0.08235 0.09070 0.09352 0.12666 Eigenvalues --- 0.14718 0.15489 0.15834 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16012 0.16043 0.16115 0.16781 0.18348 Eigenvalues --- 0.19345 0.21029 0.21139 0.22026 0.22172 Eigenvalues --- 0.22878 0.22940 0.23297 0.23512 0.23809 Eigenvalues --- 0.24117 0.24325 0.24738 0.24932 0.24974 Eigenvalues --- 0.25013 0.25129 0.25325 0.25882 0.26823 Eigenvalues --- 0.28494 0.29000 0.29615 0.30375 0.31404 Eigenvalues --- 0.32505 0.32740 0.33489 0.34429 0.34494 Eigenvalues --- 0.34629 0.34732 0.34897 0.35265 0.35328 Eigenvalues --- 0.35360 0.35388 0.35402 0.35439 0.35443 Eigenvalues --- 0.35677 0.35901 0.35984 0.36067 0.36466 Eigenvalues --- 0.39314 0.41099 0.41380 0.41814 0.42319 Eigenvalues --- 0.42931 0.44085 0.45385 0.46254 0.46535 Eigenvalues --- 0.46713 0.46919 0.46983 0.47245 0.47731 Eigenvalues --- 0.47852 0.47972 0.48707 0.51126 0.51620 Eigenvalues --- 0.52620 0.53185 0.54290 0.55569 0.58964 Eigenvalues --- 0.63886 0.65081 1.26105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.89241177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25228345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00001 0.00001 1.44565 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13512 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.052020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972918 6.691896 2 9 0 -2.042501 10.785545 2.824365 3 9 0 2.437566 9.519139 0.032426 4 8 0 1.047528 8.397427 4.476821 5 7 0 1.088604 11.135389 5.110536 6 7 0 2.078637 10.843472 5.978888 7 7 0 2.756034 12.416644 4.498221 8 7 0 -0.525809 7.362368 6.471548 9 7 0 3.815692 4.289726 11.927146 10 6 0 3.051712 11.639128 5.571721 11 6 0 1.512215 12.064751 4.232915 12 6 0 -0.149029 10.399699 5.133796 13 6 0 -0.089731 9.166106 4.189700 14 6 0 -1.387735 8.311798 4.361175 15 6 0 -1.367140 7.088602 3.437488 16 6 0 -1.515314 7.866027 5.789416 17 6 0 -2.201011 7.294504 8.052840 18 6 0 -0.885713 7.039719 7.759750 19 6 0 3.020123 4.760514 11.221756 20 6 0 0.115653 6.462880 8.663409 21 6 0 -0.086648 6.433762 10.050957 22 6 0 0.860686 5.874084 10.893470 23 6 0 2.039610 5.337473 10.355801 24 6 0 2.257450 5.370810 8.971701 25 6 0 1.301090 5.929631 8.137431 26 6 0 0.045831 9.650211 2.755027 27 6 0 1.187296 9.343379 2.014964 28 6 0 1.327456 9.829056 0.722531 29 6 0 0.361945 10.624949 0.121476 30 6 0 -0.782141 10.938172 0.849590 31 6 0 -0.919447 10.450135 2.139856 32 1 0 4.009149 11.663324 6.073701 33 1 0 0.887983 12.447584 3.438009 34 1 0 0.883799 7.976149 5.342367 35 1 0 -2.247594 8.940678 4.114301 36 1 0 -2.738604 7.100014 8.970175 37 1 0 -0.983342 6.870301 10.480072 38 1 0 0.701975 5.856556 11.966867 39 1 0 3.172392 4.956707 8.560381 40 1 0 1.461704 5.952104 7.064900 41 1 0 1.964097 8.734178 2.460254 42 1 0 0.507706 10.988516 -0.889981 43 1 0 -1.569450 11.556183 0.430752 44 1 0 -0.968716 11.062310 4.851988 45 1 0 -0.299193 10.072558 6.164127 46 1 0 -0.480890 6.483534 3.640662 47 1 0 -2.257134 6.472961 3.592363 48 1 0 -1.339855 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789894 0.000000 5 N 5.402617 3.892657 5.497196 2.810644 0.000000 6 N 5.873954 5.190197 6.102712 3.050004 1.348857 7 N 7.592637 5.337435 5.332943 4.367329 2.190175 8 N 2.554329 5.226895 7.409152 2.743296 4.323699 9 N 9.347558 12.624369 13.066382 8.946691 10.038241 10 C 7.160601 5.850433 5.962827 3.965373 2.078518 11 C 6.566300 4.031921 4.998052 3.704685 1.346617 12 C 4.052632 3.011243 5.787040 2.423315 1.439971 13 C 4.016560 2.880977 4.877991 1.402378 2.472749 14 C 2.852113 2.984950 5.901582 2.439510 3.829682 15 C 3.745305 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928045 4.234382 17 C 1.716066 6.288835 9.528506 4.955538 5.850737 18 C 2.542776 6.302968 8.769450 4.044554 5.262203 19 C 8.187576 11.508576 12.173126 7.912801 9.039735 20 C 3.981365 7.578753 9.445945 4.705145 5.949948 21 C 4.703010 8.659504 10.782494 6.017751 6.920569 22 C 6.077384 9.882378 11.564396 6.897503 7.821484 23 C 6.762400 10.152223 11.145257 6.701488 7.876106 24 C 6.290490 9.251955 9.856557 5.552321 7.035991 25 C 4.973135 7.936508 8.936847 4.422033 6.025543 26 C 5.250404 2.378007 3.626311 2.353176 2.973475 27 C 6.422946 3.628575 2.350430 2.641041 3.578213 28 C 7.600877 4.085240 1.343368 4.027731 4.584555 29 C 7.841009 3.621154 2.353497 4.939727 5.067475 30 C 6.915758 2.347666 3.612191 4.791646 4.657708 31 C 5.583095 1.357314 4.071554 3.680218 3.650586 32 H 7.942130 6.924676 6.600333 4.689063 3.120254 33 H 6.760028 3.424422 4.751315 4.184299 2.135286 34 H 4.108080 4.774543 5.743734 0.976449 3.174349 35 H 2.853261 2.260427 6.240757 3.359221 4.115757 36 H 2.453349 7.199909 10.607934 6.017334 6.769682 37 H 4.429221 8.663763 11.308061 6.518862 7.163508 38 H 6.780964 10.743017 12.603875 7.916832 8.661688 39 H 7.116277 9.699090 9.699576 5.747092 7.376973 40 H 4.908822 7.322823 7.945548 3.584592 5.552044 41 H 6.564430 4.515917 2.595127 2.240545 3.681888 42 H 8.880128 4.510113 2.595046 5.983955 6.030358 43 H 7.353746 2.558719 4.512692 5.761683 5.398397 44 H 4.128033 2.311032 6.100189 3.362675 2.074789 45 H 3.458519 3.834252 6.737498 2.732530 2.040991 46 H 4.225580 4.648899 5.545417 2.588090 5.124802 47 H 3.521835 4.385689 6.632689 3.925127 5.936080 48 H 4.644707 3.483513 4.930927 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375378 6.341153 0.000000 9 N 9.019463 11.061582 7.619272 0.000000 10 C 1.321260 1.358072 5.647922 9.746220 0.000000 11 C 2.204717 1.319584 5.592622 11.178471 2.084132 12 C 2.423553 3.593246 3.340198 9.959939 3.460160 13 C 3.273617 4.331231 2.941167 9.944821 4.230187 14 C 4.587167 5.834326 2.469414 10.024800 5.678488 15 C 5.694834 6.820099 3.160427 10.332944 6.692420 16 C 4.670927 6.373359 1.303110 8.881513 5.928018 17 C 5.933956 7.965170 2.304645 7.761420 7.254158 18 C 5.140756 7.267133 1.375899 6.858050 6.437806 19 C 8.085570 10.192743 6.473620 1.162818 8.901642 20 C 5.499959 7.730958 2.454549 5.391183 6.706155 21 C 6.380889 8.643414 3.723888 4.831690 7.550410 22 C 7.094458 9.343268 4.867315 3.508666 8.146002 23 C 7.033840 9.216244 5.076317 2.592560 7.976379 24 C 6.240107 8.360885 4.238349 3.511626 7.175133 25 C 5.423073 7.579053 2.857528 4.834713 6.499685 26 C 3.993676 4.247008 4.401536 11.272729 4.574371 27 C 4.330988 4.251171 5.169166 11.432376 4.625692 28 C 5.405793 4.795026 6.524595 12.744367 5.455645 29 C 6.107705 5.300729 7.194161 13.836085 6.161864 30 C 5.873901 5.293115 6.667719 13.713283 6.122768 31 C 4.886859 4.789384 5.334117 12.496528 5.381589 32 H 2.099530 2.149402 6.262775 9.416485 1.081321 33 H 3.232166 2.148167 6.087740 12.132088 3.144527 34 H 3.170858 4.892427 1.907556 8.095988 4.262613 35 H 5.080706 6.104590 3.318466 10.928647 6.122772 36 H 6.794637 8.857538 3.347899 7.720115 8.104369 37 H 6.739619 8.973706 4.064447 5.637740 7.944512 38 H 7.913307 10.150596 5.828676 3.485939 8.936291 39 H 6.520308 8.504420 4.881304 3.491962 7.321298 40 H 5.048318 7.074844 2.508211 5.652096 6.090973 41 H 4.104026 4.282643 4.916500 10.620904 4.393503 42 H 7.047711 6.010595 8.270986 14.835609 6.974873 43 H 6.678196 5.999542 7.427549 14.627653 6.913145 44 H 3.256401 3.979087 4.063091 10.900289 4.124872 45 H 2.506531 4.195760 2.736967 9.142527 3.746151 46 H 5.570237 6.812847 2.964503 9.588494 6.541285 47 H 6.602709 7.828141 3.475375 10.541078 7.667528 48 H 6.034199 6.809733 4.161721 11.278797 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730083 4.783748 3.914677 4.694593 18 C 6.590870 4.327563 4.230882 3.663403 4.349266 19 C 10.221036 8.882972 8.861729 8.894290 9.233791 20 C 7.277405 5.294032 5.231031 4.918119 5.468131 21 C 8.253121 6.317517 6.466842 6.131351 6.768046 22 C 9.116570 7.394225 7.528694 7.325894 7.875908 23 C 9.111758 7.595104 7.563948 7.518566 7.907935 24 C 8.235309 6.768337 6.540723 6.572193 6.834908 25 C 7.275267 5.577291 5.290910 5.211967 5.527398 26 C 3.188172 2.501648 1.520204 2.534989 3.004010 27 C 3.525726 3.553687 2.528182 3.633132 3.692254 28 C 4.165965 4.686673 3.803838 4.786864 4.705521 29 C 4.505562 5.043331 4.345421 5.136837 5.146982 30 C 4.240300 4.364081 3.843954 4.426716 4.675321 31 C 3.591777 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579652 7.535395 33 H 1.080788 2.853930 3.505576 4.809974 5.814143 34 H 4.282810 2.642694 1.921561 2.497050 3.079452 35 H 4.889792 2.751742 2.170915 1.093524 2.159505 36 H 8.072156 5.684332 5.842791 4.953398 5.700147 37 H 8.499240 6.460294 6.755593 6.299392 7.056411 38 H 9.950487 8.249559 8.489066 8.260850 8.862814 39 H 8.485720 7.238749 6.889364 7.048739 7.169125 40 H 6.736999 5.109279 4.582961 4.582312 4.738365 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330234 6.088013 5.429666 6.191297 6.119752 43 H 4.920543 5.047145 4.693797 5.099734 5.388940 44 H 2.746480 1.091034 2.192448 2.825206 4.236732 45 H 3.313550 1.091400 2.182634 2.745147 4.180797 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768582 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219640 6.713638 27 C 4.871668 7.220420 6.527387 10.446384 7.324447 28 C 6.132548 8.521001 7.886760 11.780873 8.709601 29 C 6.577331 8.975920 8.529581 12.832526 9.505162 30 C 5.863232 8.196116 7.934669 12.657112 9.049312 31 C 4.511314 6.823767 6.573834 11.418096 7.715335 32 H 6.709692 7.846634 6.941193 8.667724 6.993605 33 H 5.682922 7.575802 7.146219 11.145572 7.982354 34 H 2.442892 4.162614 3.138760 7.033591 3.729525 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678281 6.859641 42 H 7.645710 10.047732 9.610019 13.848987 10.578391 43 H 6.506570 8.755399 8.635981 13.553268 9.826391 44 H 3.375465 5.095132 4.964193 9.808028 6.071041 45 H 2.547182 3.860276 3.476799 8.050794 4.410020 46 H 2.756531 4.804560 4.176136 8.526364 5.058091 47 H 2.705175 4.535850 4.423701 9.433427 5.598726 48 H 3.435112 5.728541 5.400639 10.196870 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388509 10.305499 9.085040 31 C 8.911247 10.036677 10.119144 9.086601 7.831772 32 H 7.742250 8.164453 7.888716 7.145809 6.668418 33 H 8.991498 9.939594 9.986779 9.087239 8.046050 34 H 5.048915 5.935820 5.782130 4.674053 3.489233 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595520 7.334660 6.366741 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999375 12.151555 12.255785 11.218370 9.964487 44 H 7.016465 8.170918 8.492098 7.731323 6.503118 45 H 5.328551 6.429555 6.742488 6.043619 4.859905 46 H 6.422599 7.400978 7.263571 6.095624 4.868592 47 H 6.813661 7.961508 8.092924 7.108690 5.797741 48 H 7.822455 8.914989 8.895385 7.770272 6.493754 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547442 5.460617 6.260274 7.057571 7.125563 33 H 3.000163 3.427934 3.797847 3.820747 3.430387 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758778 4.045720 5.007425 5.058568 4.098276 36 H 7.272183 8.295803 9.591880 10.016888 9.192557 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093609 8.125638 9.411454 10.547166 10.529604 40 H 5.852837 6.089163 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724072 3.956237 4.883209 4.933526 4.008666 45 H 3.452446 4.467315 5.684738 6.103759 5.406185 46 H 3.330109 3.688422 4.793550 5.499669 5.265418 47 H 4.012443 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209199 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990285 4.159761 0.000000 34 H 4.430393 4.888550 4.860075 0.000000 35 H 2.817955 7.099217 4.752641 3.499154 0.000000 36 H 7.822142 8.645550 8.506086 5.201001 5.216191 37 H 9.076260 8.204519 9.175978 5.577197 6.812329 38 H 10.968142 8.909846 10.780430 6.957711 8.937257 39 H 9.388506 7.201559 9.357909 4.970946 8.063244 40 H 7.082247 6.331665 7.461552 2.719900 5.603258 41 H 3.370755 5.081254 3.987908 3.169894 4.529553 42 H 3.392128 7.823576 4.583121 6.932385 6.068621 43 H 2.137027 7.935687 3.984616 6.554314 4.568291 44 H 2.780799 5.160711 2.713973 3.632722 2.584769 45 H 4.089259 4.593531 3.805503 2.543559 3.046178 46 H 4.263646 7.273950 6.122481 2.643118 3.063190 47 H 4.440394 8.506657 6.753644 3.897120 2.522328 48 H 3.087824 7.768077 5.614739 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012460 7.276044 5.403249 42 H 11.085200 12.184458 13.844613 11.523568 9.463387 43 H 9.702892 11.103596 13.066257 11.494739 9.198126 44 H 5.982622 7.017726 8.972881 8.257078 6.076029 45 H 4.760320 5.417553 7.242154 6.630676 4.570590 46 H 5.820741 6.868738 8.433147 6.315165 3.972593 47 H 5.435611 7.015764 8.903291 7.513986 5.114642 48 H 6.733549 8.114914 9.912824 8.025287 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929205 4.489111 0.000000 45 H 4.542293 7.158947 6.056921 1.774706 0.000000 46 H 3.526574 6.465208 6.100841 4.761352 4.391125 47 H 4.920728 6.937290 6.025599 4.930395 4.837830 48 H 3.563345 5.200214 4.599528 4.427169 4.739131 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920050787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376310843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3116 740. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000336 -0.000003144 -0.000002127 2 9 -0.000000312 -0.000001429 -0.000000890 3 9 0.000002401 0.000002882 0.000001482 4 8 0.000000718 0.000000766 0.000000474 5 7 -0.000002081 0.000000401 0.000001104 6 7 -0.000002370 0.000001548 0.000001390 7 7 -0.000002448 0.000002129 0.000002389 8 7 0.000000436 -0.000000931 -0.000000834 9 7 -0.000000333 0.000001599 0.000001208 10 6 -0.000002519 0.000002362 0.000002213 11 6 -0.000002303 0.000001310 0.000001547 12 6 -0.000001279 -0.000000240 0.000000027 13 6 0.000000092 -0.000000158 -0.000000121 14 6 0.000000855 -0.000001110 -0.000001143 15 6 0.000002396 -0.000001033 -0.000001315 16 6 0.000000455 -0.000001559 -0.000001173 17 6 -0.000000559 -0.000002672 -0.000001746 18 6 -0.000000155 -0.000001447 -0.000001065 19 6 -0.000000335 0.000001051 0.000000799 20 6 -0.000000225 -0.000000872 -0.000000545 21 6 -0.000001001 -0.000001286 -0.000000630 22 6 -0.000001044 -0.000000710 -0.000000225 23 6 -0.000000231 0.000000407 0.000000380 24 6 0.000000584 0.000000876 0.000000547 25 6 0.000000557 0.000000231 0.000000005 26 6 0.000000605 0.000000322 0.000000053 27 6 0.000001362 0.000001434 0.000000690 28 6 0.000001784 0.000001829 0.000000811 29 6 0.000001444 0.000001121 0.000000477 30 6 0.000000734 0.000000029 -0.000000170 31 6 0.000000403 -0.000000422 -0.000000372 32 1 -0.000003028 0.000002936 0.000002838 33 1 -0.000002123 0.000000913 0.000001076 34 1 0.000000541 0.000000466 0.000000234 35 1 0.000000454 -0.000001888 -0.000001470 36 1 -0.000000918 -0.000003302 -0.000002133 37 1 -0.000001631 -0.000002144 -0.000001149 38 1 -0.000001669 -0.000001042 -0.000000343 39 1 0.000001129 0.000001754 0.000000959 40 1 0.000001198 0.000000634 0.000000119 41 1 0.000001630 0.000001979 0.000001009 42 1 0.000001748 0.000001463 0.000000607 43 1 0.000000478 -0.000000550 -0.000000508 44 1 -0.000001807 -0.000000963 -0.000000296 45 1 -0.000001739 -0.000000724 -0.000000085 46 1 0.000002815 -0.000000304 -0.000000903 47 1 0.000002849 -0.000001765 -0.000001970 48 1 0.000002779 -0.000000746 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001412 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 0.000000045 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 71 DE= 3.18D-11 DEPred=-1.05D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00270 0.00325 0.00436 0.00854 Eigenvalues --- 0.01007 0.01177 0.01353 0.01492 0.01629 Eigenvalues --- 0.01824 0.01911 0.02057 0.02068 0.02087 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02207 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02435 Eigenvalues --- 0.02487 0.02531 0.03215 0.03335 0.04509 Eigenvalues --- 0.04543 0.04778 0.05240 0.05498 0.05530 Eigenvalues --- 0.05662 0.06000 0.06387 0.06576 0.07147 Eigenvalues --- 0.07360 0.08235 0.09060 0.09360 0.12663 Eigenvalues --- 0.14746 0.15480 0.15830 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16043 0.16113 0.16813 0.18343 Eigenvalues --- 0.19344 0.21025 0.21133 0.22026 0.22172 Eigenvalues --- 0.22871 0.22938 0.23292 0.23523 0.23807 Eigenvalues --- 0.24096 0.24288 0.24735 0.24932 0.24975 Eigenvalues --- 0.25014 0.25131 0.25333 0.25882 0.26859 Eigenvalues --- 0.28501 0.28993 0.29623 0.30380 0.31322 Eigenvalues --- 0.32497 0.32737 0.33481 0.34428 0.34494 Eigenvalues --- 0.34622 0.34730 0.34894 0.35264 0.35332 Eigenvalues --- 0.35360 0.35388 0.35401 0.35438 0.35442 Eigenvalues --- 0.35675 0.35902 0.35985 0.36051 0.36462 Eigenvalues --- 0.39294 0.41115 0.41405 0.41814 0.42318 Eigenvalues --- 0.42940 0.44090 0.45385 0.46238 0.46523 Eigenvalues --- 0.46705 0.46919 0.46988 0.47236 0.47725 Eigenvalues --- 0.47865 0.47973 0.48700 0.51086 0.51692 Eigenvalues --- 0.52618 0.53156 0.54280 0.55553 0.58960 Eigenvalues --- 0.63874 0.64848 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.02550468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49527611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13512 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08991 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.042889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972878 6.691881 2 9 0 -2.042500 10.785558 2.824372 3 9 0 2.437549 9.519132 0.032415 4 8 0 1.047520 8.397421 4.476814 5 7 0 1.088616 11.135371 5.110547 6 7 0 2.078636 10.843441 5.978909 7 7 0 2.756073 12.416599 4.498247 8 7 0 -0.525811 7.362378 6.471546 9 7 0 3.815712 4.289783 11.927153 10 6 0 3.051728 11.639081 5.571751 11 6 0 1.512251 12.064726 4.232929 12 6 0 -0.149027 10.399698 5.133794 13 6 0 -0.089737 9.166105 4.189697 14 6 0 -1.387743 8.311803 4.361173 15 6 0 -1.367157 7.088612 3.437480 16 6 0 -1.515320 7.866024 5.789411 17 6 0 -2.201023 7.294467 8.052825 18 6 0 -0.885718 7.039711 7.759744 19 6 0 3.020138 4.760559 11.221761 20 6 0 0.115653 6.462885 8.663405 21 6 0 -0.086657 6.433754 10.050951 22 6 0 0.860682 5.874088 10.893467 23 6 0 2.039620 5.337504 10.355802 24 6 0 2.257469 5.370854 8.971704 25 6 0 1.301104 5.929662 8.137431 26 6 0 0.045824 9.650212 2.755024 27 6 0 1.187285 9.343375 2.014957 28 6 0 1.327443 9.829054 0.722524 29 6 0 0.361935 10.624954 0.121474 30 6 0 -0.782147 10.938182 0.849593 31 6 0 -0.919451 10.450143 2.139858 32 1 0 4.009161 11.663262 6.073741 33 1 0 0.888033 12.447566 3.438016 34 1 0 0.883793 7.976148 5.342363 35 1 0 -2.247600 8.940689 4.114305 36 1 0 -2.738619 7.099960 8.970156 37 1 0 -0.983362 6.870273 10.480062 38 1 0 0.701964 5.856551 11.966863 39 1 0 3.172422 4.956772 8.560388 40 1 0 1.461725 5.952145 7.064902 41 1 0 1.964084 8.734168 2.460242 42 1 0 0.507695 10.988522 -0.889983 43 1 0 -1.569453 11.556200 0.430759 44 1 0 -0.968702 11.062319 4.851981 45 1 0 -0.299203 10.072555 6.164124 46 1 0 -0.480908 6.483540 3.640646 47 1 0 -2.257152 6.472972 3.592358 48 1 0 -1.339878 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402644 3.892667 5.497206 2.810637 0.000000 6 N 5.873967 5.190204 6.102738 3.050001 1.348857 7 N 7.592664 5.337458 5.332957 4.367311 2.190176 8 N 2.554329 5.226891 7.409150 2.743290 4.323676 9 N 9.347558 12.624356 13.066378 8.946683 10.038190 10 C 7.160617 5.850449 5.962856 3.965362 2.078519 11 C 6.566333 4.031942 4.998055 3.704670 1.346617 12 C 4.052663 3.011239 5.787041 2.423316 1.439971 13 C 4.016573 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439509 3.829680 15 C 3.745287 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194408 7.176416 2.928044 4.234379 17 C 1.716066 6.288845 9.528508 4.955542 5.850750 18 C 2.542776 6.302968 8.769449 4.044553 5.262193 19 C 8.187576 11.508565 12.173122 7.912794 9.039687 20 C 3.981365 7.578749 9.445943 4.705142 5.949924 21 C 4.703010 8.659502 10.782498 6.017754 6.920554 22 C 6.077383 9.882373 11.564398 6.897504 7.821459 23 C 6.762400 10.152214 11.145254 6.701482 7.876063 24 C 6.290490 9.251943 9.856548 5.552308 7.035937 25 C 4.973135 7.936499 8.936839 4.422020 6.025495 26 C 5.250413 2.378007 3.626311 2.353176 2.973483 27 C 6.422952 3.628575 2.350430 2.641042 3.578221 28 C 7.600882 4.085240 1.343368 4.027732 4.584566 29 C 7.841016 3.621155 2.353497 4.939728 5.067489 30 C 6.915769 2.347666 3.612191 4.791647 4.657721 31 C 5.583107 1.357314 4.071554 3.680218 3.650598 32 H 7.942140 6.924692 6.600370 4.689053 3.120255 33 H 6.760070 3.424449 4.751300 4.184282 2.135287 34 H 4.108086 4.774542 5.743736 0.976449 3.174332 35 H 2.853264 2.260428 6.240757 3.359221 4.115759 36 H 2.453349 7.199922 10.607937 6.017339 6.769701 37 H 4.429221 8.663765 11.308069 6.518870 7.163509 38 H 6.780964 10.743014 12.603881 7.916835 8.661670 39 H 7.116278 9.699075 9.699562 5.747074 7.376906 40 H 4.908822 7.322812 7.945534 3.584570 5.551986 41 H 6.564433 4.515917 2.595127 2.240546 3.681893 42 H 8.880134 4.510113 2.595046 5.983956 6.030373 43 H 7.353757 2.558719 4.512693 5.761683 5.398412 44 H 4.128081 2.311025 6.100180 3.362675 2.074790 45 H 3.458544 3.834240 6.737503 2.732536 2.040991 46 H 4.225563 4.648896 5.545407 2.588089 5.124797 47 H 3.521805 4.385690 6.632684 3.925127 5.936079 48 H 4.644691 3.483509 4.930924 3.323394 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375345 6.341122 0.000000 9 N 9.019394 11.061493 7.619273 0.000000 10 C 1.321260 1.358072 5.647885 9.746127 0.000000 11 C 2.204717 1.319584 5.592600 11.178405 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273618 4.331229 2.941161 9.944812 4.230187 14 C 4.587161 5.834325 2.469415 10.024802 5.678484 15 C 5.694831 6.820096 3.160438 10.332963 6.692416 16 C 4.670914 6.373353 1.303110 8.881513 5.928006 17 C 5.933955 7.965178 2.304645 7.761420 7.254157 18 C 5.140732 7.267113 1.375900 6.858050 6.437779 19 C 8.085504 10.192661 6.473621 1.162818 8.901555 20 C 5.499918 7.730917 2.454549 5.391183 6.706107 21 C 6.380859 8.643384 3.723888 4.831690 7.550373 22 C 7.094417 9.343222 4.867315 3.508665 8.145949 23 C 7.033779 9.216173 5.076317 2.592560 7.976301 24 C 6.240033 8.360799 4.238350 3.511626 7.175040 25 C 5.423007 7.578981 2.857528 4.834713 6.499605 26 C 3.993689 4.247019 4.401532 11.272720 4.574386 27 C 4.331008 4.251180 5.169162 11.432369 4.625711 28 C 5.405817 4.795045 6.524592 12.744361 5.455672 29 C 6.107729 5.300757 7.194158 13.836077 6.161896 30 C 5.873921 5.293146 6.667716 13.713273 6.122796 31 C 4.886873 4.789407 5.334114 12.496518 5.381610 32 H 2.099530 2.149402 6.262734 9.416372 1.081321 33 H 3.232165 2.148167 6.087725 12.132031 3.144527 34 H 3.170838 4.892399 1.907552 8.095981 4.262586 35 H 5.080702 6.104597 3.318465 10.928645 6.122773 36 H 6.794641 8.857554 3.347899 7.720115 8.104374 37 H 6.739605 8.973697 4.064447 5.637740 7.944495 38 H 7.913273 10.150559 5.828676 3.485938 8.936247 39 H 6.520220 8.504314 4.881304 3.491963 7.321187 40 H 5.048241 7.074760 2.508212 5.652096 6.090882 41 H 4.104044 4.282640 4.916497 10.620899 4.393515 42 H 7.047737 6.010626 8.270984 14.835602 6.974908 43 H 6.678215 5.999577 7.427546 14.627642 6.913175 44 H 3.256401 3.979089 4.063091 10.900272 4.124874 45 H 2.506529 4.195760 2.736955 9.142510 3.746151 46 H 5.570231 6.812834 2.964517 9.588520 6.541275 47 H 6.602703 7.828139 3.475386 10.541101 7.667521 48 H 6.034203 6.809736 4.161730 11.278817 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405359 2.952302 2.506309 1.501619 2.481512 17 C 7.150900 4.730104 4.783756 3.914677 4.694584 18 C 6.590861 4.327567 4.230883 3.663404 4.349269 19 C 10.220976 8.882952 8.861721 8.894292 9.233809 20 C 7.277378 5.294025 5.231028 4.918120 5.468140 21 C 8.253104 6.317518 6.466843 6.131352 6.768051 22 C 9.116540 7.394219 7.528692 7.325895 7.875917 23 C 9.111707 7.595087 7.563941 7.518567 7.907951 24 C 8.235245 6.768311 6.540711 6.572195 6.834928 25 C 7.275213 5.577269 5.290899 5.211969 5.527415 26 C 3.188179 2.501648 1.520204 2.534988 3.004007 27 C 3.525727 3.553688 2.528182 3.633131 3.692250 28 C 4.165973 4.686673 3.803839 4.786862 4.705516 29 C 4.505578 5.043330 4.345421 5.136836 5.146977 30 C 4.240322 4.364080 3.843954 4.426715 4.675317 31 C 3.591796 3.091885 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156198 6.579645 7.535390 33 H 1.080788 2.853931 3.505573 4.809980 5.814145 34 H 4.282787 2.642690 1.921561 2.497053 3.079460 35 H 4.889801 2.751740 2.170915 1.093524 2.159505 36 H 8.072180 5.684357 5.842801 4.953398 5.700135 37 H 8.499241 6.460305 6.755599 6.299392 7.056411 38 H 9.950464 8.249558 8.489067 8.260852 8.862822 39 H 8.485639 7.238716 6.889348 7.048741 7.169150 40 H 6.736933 5.109249 4.582944 4.582314 4.738388 41 H 3.799893 3.793034 2.719515 3.876425 3.841876 42 H 5.330252 6.088012 5.429666 6.191296 6.119748 43 H 4.920569 5.047143 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745141 4.180793 46 H 5.955931 4.204274 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768586 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218083 5.720988 10.219633 6.713636 27 C 4.871668 7.220424 6.527388 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577331 8.975925 8.529582 12.832519 9.505160 30 C 5.863233 8.196122 7.934670 12.657104 9.049309 31 C 4.511316 6.823775 6.573835 11.418087 7.715332 32 H 6.709676 7.846625 6.941158 8.667618 6.993547 33 H 5.682930 7.575827 7.146217 11.145521 7.982335 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645710 10.047737 9.610020 13.848980 10.578390 43 H 6.506572 8.755406 8.635982 13.553258 9.826388 44 H 3.375480 5.095167 4.964207 9.808014 6.071045 45 H 2.547180 3.860296 3.476801 8.050778 4.410016 46 H 2.756530 4.804552 4.176142 8.526388 5.058104 47 H 2.705172 4.535833 4.423701 9.433448 5.598735 48 H 3.435112 5.728533 5.400642 10.196889 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963621 7.864566 6.662472 27 C 8.640951 9.537849 9.292104 8.082237 7.010784 28 C 10.027328 10.922807 10.652759 9.422817 8.377757 29 C 10.787118 11.783688 11.641015 10.465428 9.337204 30 C 10.268329 11.367644 11.388502 10.305489 9.085031 31 C 8.911247 10.036674 10.119137 9.086591 7.831763 32 H 7.742202 8.164388 7.888622 7.145700 6.668326 33 H 8.991489 9.939573 9.986736 9.087184 8.046006 34 H 5.048917 5.935819 5.782124 4.674042 3.489221 35 H 6.796923 8.063653 8.385671 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973117 8.595517 7.334650 6.366732 42 H 11.866053 12.850359 12.678663 11.483588 10.378621 43 H 10.999374 12.151552 12.255777 11.218359 9.964478 44 H 7.016475 8.170921 8.492088 7.731305 6.503105 45 H 5.328553 6.429553 6.742475 6.043598 4.859886 46 H 6.422610 7.400993 7.263593 6.095651 4.868616 47 H 6.813664 7.961516 8.092943 7.108715 5.797764 48 H 7.822462 8.914999 8.895402 7.770292 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460640 6.260307 7.057607 7.125594 33 H 3.000164 3.427923 3.797840 3.820752 3.430405 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295808 9.591884 10.016895 9.192566 37 H 8.274268 9.082178 10.454844 11.099901 10.456305 38 H 9.984006 10.556227 11.941825 12.773666 12.313378 39 H 8.093593 8.125622 9.411440 10.547151 10.529589 40 H 5.852822 6.089147 7.434663 8.441319 8.278019 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956230 4.883200 4.933516 4.008656 45 H 3.452445 4.467319 5.684741 6.103758 5.406180 46 H 3.330103 3.688413 4.793541 5.499660 5.265411 47 H 4.012441 4.753057 5.687579 6.012121 5.443941 48 H 2.666548 3.209198 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421706 0.000000 33 H 2.990303 4.159762 0.000000 34 H 4.430393 4.888522 4.860055 0.000000 35 H 2.817956 7.099215 4.752657 3.499155 0.000000 36 H 7.822152 8.645547 8.506119 5.201005 5.216193 37 H 9.076264 8.204493 9.175987 5.577203 6.812326 38 H 10.968141 8.909790 10.780415 6.957713 8.937254 39 H 9.388491 7.201428 9.357838 4.970930 8.063243 40 H 7.082235 6.331563 7.461496 2.719878 5.603259 41 H 3.370755 5.081270 3.987889 3.169896 4.529553 42 H 3.392128 7.823618 4.583126 6.932386 6.068622 43 H 2.137027 7.935719 3.984642 6.554314 4.568292 44 H 2.780791 5.160712 2.713977 3.632721 2.584775 45 H 4.089254 4.593530 3.805505 2.543560 3.046166 46 H 4.263640 7.273939 6.122472 2.643128 3.063190 47 H 4.440393 8.506647 6.753650 3.897126 2.522329 48 H 3.087820 7.768081 5.614743 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745231 10.012466 7.276028 5.403231 42 H 11.085206 12.184464 13.844615 11.523554 9.463375 43 H 9.702902 11.103599 13.066256 11.494725 9.198115 44 H 5.982663 7.017747 8.972887 8.257052 6.076008 45 H 4.760345 5.417565 7.242156 6.630649 4.570564 46 H 5.820730 6.868743 8.433160 6.315196 3.972623 47 H 5.435590 7.015758 8.903296 7.514018 5.114672 48 H 6.733538 8.114915 9.912832 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929194 4.489100 0.000000 45 H 4.542300 7.158946 6.056914 1.774706 0.000000 46 H 3.526565 6.465199 6.100835 4.761354 4.391126 47 H 4.920724 6.937287 6.025598 4.930401 4.837824 48 H 3.563345 5.200210 4.599523 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923402434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379662733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000020 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3590 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 -0.000002975 -0.000002112 2 9 -0.000000339 -0.000001459 -0.000001009 3 9 0.000002413 0.000002899 0.000001475 4 8 0.000000688 0.000000861 0.000000261 5 7 -0.000001778 0.000000931 0.000000926 6 7 -0.000002202 0.000001086 0.000001651 7 7 -0.000002951 0.000002350 0.000002120 8 7 0.000000347 -0.000000937 -0.000000669 9 7 -0.000000306 0.000001529 0.000001238 10 6 -0.000002890 0.000002181 0.000002306 11 6 -0.000002096 0.000001245 0.000001293 12 6 -0.000001461 -0.000000347 0.000000214 13 6 0.000000387 -0.000000066 -0.000000116 14 6 0.000000758 -0.000001310 -0.000001054 15 6 0.000002437 -0.000001018 -0.000001338 16 6 0.000000238 -0.000001637 -0.000001285 17 6 -0.000000478 -0.000002648 -0.000001800 18 6 -0.000000138 -0.000001555 -0.000001016 19 6 -0.000000323 0.000001113 0.000000806 20 6 -0.000000173 -0.000000823 -0.000000587 21 6 -0.000001009 -0.000001309 -0.000000709 22 6 -0.000001040 -0.000000664 -0.000000214 23 6 -0.000000276 0.000000400 0.000000352 24 6 0.000000519 0.000000873 0.000000462 25 6 0.000000580 0.000000273 0.000000066 26 6 0.000000735 0.000000345 0.000000089 27 6 0.000001375 0.000001438 0.000000680 28 6 0.000001783 0.000001786 0.000000867 29 6 0.000001398 0.000001136 0.000000468 30 6 0.000000738 0.000000022 -0.000000185 31 6 0.000000399 -0.000000325 -0.000000356 32 1 -0.000002983 0.000002954 0.000002873 33 1 -0.000002033 0.000000830 0.000001215 34 1 0.000000504 0.000000485 0.000000263 35 1 0.000000466 -0.000001898 -0.000001440 36 1 -0.000000912 -0.000003297 -0.000002142 37 1 -0.000001617 -0.000002146 -0.000001124 38 1 -0.000001669 -0.000001037 -0.000000330 39 1 0.000001123 0.000001722 0.000000961 40 1 0.000001189 0.000000587 0.000000168 41 1 0.000001623 0.000001983 0.000001034 42 1 0.000001744 0.000001460 0.000000615 43 1 0.000000483 -0.000000559 -0.000000518 44 1 -0.000001705 -0.000000985 -0.000000213 45 1 -0.000001714 -0.000000631 -0.000000044 46 1 0.000002787 -0.000000306 -0.000000920 47 1 0.000002833 -0.000001786 -0.000001988 48 1 0.000002778 -0.000000770 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000049 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 72 DE= -2.14D-11 DEPred=-1.04D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00281 0.00320 0.00440 0.00854 Eigenvalues --- 0.01008 0.01164 0.01353 0.01508 0.01629 Eigenvalues --- 0.01825 0.01912 0.02057 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02487 0.02531 0.03223 0.03338 0.04510 Eigenvalues --- 0.04564 0.04780 0.05240 0.05496 0.05534 Eigenvalues --- 0.05662 0.05993 0.06411 0.06590 0.07153 Eigenvalues --- 0.07368 0.08235 0.09071 0.09350 0.12669 Eigenvalues --- 0.14726 0.15488 0.15835 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16043 0.16116 0.16789 0.18355 Eigenvalues --- 0.19343 0.21029 0.21148 0.22026 0.22172 Eigenvalues --- 0.22880 0.22938 0.23294 0.23513 0.23809 Eigenvalues --- 0.24123 0.24349 0.24739 0.24937 0.24974 Eigenvalues --- 0.25013 0.25131 0.25331 0.25882 0.26830 Eigenvalues --- 0.28497 0.28999 0.29614 0.30375 0.31444 Eigenvalues --- 0.32508 0.32741 0.33492 0.34429 0.34495 Eigenvalues --- 0.34631 0.34734 0.34900 0.35265 0.35329 Eigenvalues --- 0.35360 0.35387 0.35401 0.35439 0.35443 Eigenvalues --- 0.35678 0.35901 0.35985 0.36072 0.36467 Eigenvalues --- 0.39328 0.41099 0.41383 0.41817 0.42319 Eigenvalues --- 0.42932 0.44078 0.45385 0.46246 0.46534 Eigenvalues --- 0.46714 0.46920 0.46995 0.47243 0.47728 Eigenvalues --- 0.47853 0.47973 0.48698 0.51125 0.51628 Eigenvalues --- 0.52621 0.53181 0.54298 0.55569 0.58964 Eigenvalues --- 0.63887 0.65114 1.26109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.19770289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25481345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00002 0.00002 0.90993 D31 3.03477 0.00000 0.00000 0.00002 0.00002 3.03478 D32 -1.13512 0.00000 0.00000 0.00002 0.00002 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08991 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.952344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972917 6.691895 2 9 0 -2.042500 10.785545 2.824365 3 9 0 2.437567 9.519140 0.032427 4 8 0 1.047528 8.397427 4.476821 5 7 0 1.088604 11.135389 5.110535 6 7 0 2.078638 10.843472 5.978886 7 7 0 2.756033 12.416645 4.498219 8 7 0 -0.525809 7.362368 6.471548 9 7 0 3.815692 4.289727 11.927147 10 6 0 3.051712 11.639129 5.571718 11 6 0 1.512214 12.064752 4.232914 12 6 0 -0.149029 10.399699 5.133796 13 6 0 -0.089731 9.166106 4.189700 14 6 0 -1.387735 8.311798 4.361175 15 6 0 -1.367140 7.088602 3.437488 16 6 0 -1.515314 7.866027 5.789416 17 6 0 -2.201011 7.294502 8.052839 18 6 0 -0.885713 7.039718 7.759751 19 6 0 3.020123 4.760514 11.221757 20 6 0 0.115653 6.462880 8.663410 21 6 0 -0.086649 6.433762 10.050957 22 6 0 0.860686 5.874083 10.893470 23 6 0 2.039610 5.337473 10.355801 24 6 0 2.257450 5.370810 8.971701 25 6 0 1.301090 5.929631 8.137431 26 6 0 0.045831 9.650211 2.755028 27 6 0 1.187296 9.343379 2.014964 28 6 0 1.327456 9.829057 0.722532 29 6 0 0.361946 10.624949 0.121476 30 6 0 -0.782141 10.938172 0.849591 31 6 0 -0.919447 10.450135 2.139856 32 1 0 4.009150 11.663325 6.073697 33 1 0 0.887981 12.447584 3.438009 34 1 0 0.883799 7.976148 5.342367 35 1 0 -2.247594 8.940679 4.114302 36 1 0 -2.738605 7.100012 8.970175 37 1 0 -0.983342 6.870300 10.480072 38 1 0 0.701974 5.856556 11.966868 39 1 0 3.172392 4.956707 8.560382 40 1 0 1.461704 5.952104 7.064901 41 1 0 1.964097 8.734178 2.460254 42 1 0 0.507706 10.988517 -0.889981 43 1 0 -1.569450 11.556184 0.430753 44 1 0 -0.968715 11.062309 4.851989 45 1 0 -0.299192 10.072557 6.164128 46 1 0 -0.480891 6.483534 3.640662 47 1 0 -2.257134 6.472961 3.592363 48 1 0 -1.339856 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789894 0.000000 5 N 5.402619 3.892657 5.497195 2.810644 0.000000 6 N 5.873956 5.190196 6.102709 3.050004 1.348857 7 N 7.592638 5.337433 5.332940 4.367329 2.190175 8 N 2.554329 5.226895 7.409153 2.743296 4.323699 9 N 9.347558 12.624369 13.066382 8.946691 10.038242 10 C 7.160603 5.850432 5.962825 3.965374 2.078518 11 C 6.566301 4.031919 4.998051 3.704686 1.346617 12 C 4.052633 3.011243 5.787040 2.423315 1.439971 13 C 4.016561 2.880978 4.877991 1.402378 2.472749 14 C 2.852113 2.984950 5.901582 2.439510 3.829682 15 C 3.745305 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928045 4.234383 17 C 1.716066 6.288835 9.528507 4.955538 5.850738 18 C 2.542776 6.302968 8.769450 4.044554 5.262204 19 C 8.187576 11.508577 12.173126 7.912801 9.039736 20 C 3.981365 7.578753 9.445945 4.705145 5.949949 21 C 4.703010 8.659504 10.782494 6.017751 6.920570 22 C 6.077384 9.882378 11.564396 6.897504 7.821485 23 C 6.762400 10.152223 11.145257 6.701489 7.876106 24 C 6.290490 9.251955 9.856557 5.552321 7.035992 25 C 4.973135 7.936509 8.936848 4.422033 6.025543 26 C 5.250404 2.378007 3.626311 2.353176 2.973474 27 C 6.422947 3.628575 2.350430 2.641041 3.578212 28 C 7.600878 4.085240 1.343368 4.027730 4.584554 29 C 7.841009 3.621154 2.353497 4.939727 5.067474 30 C 6.915759 2.347666 3.612191 4.791646 4.657707 31 C 5.583095 1.357314 4.071554 3.680218 3.650586 32 H 7.942132 6.924675 6.600330 4.689063 3.120254 33 H 6.760028 3.424420 4.751315 4.184299 2.135286 34 H 4.108081 4.774544 5.743734 0.976449 3.174349 35 H 2.853261 2.260427 6.240757 3.359221 4.115756 36 H 2.453349 7.199909 10.607934 6.017334 6.769683 37 H 4.429221 8.663764 11.308061 6.518863 7.163509 38 H 6.780964 10.743018 12.603875 7.916832 8.661689 39 H 7.116277 9.699090 9.699576 5.747092 7.376973 40 H 4.908822 7.322824 7.945548 3.584592 5.552044 41 H 6.564430 4.515917 2.595127 2.240545 3.681888 42 H 8.880128 4.510113 2.595046 5.983955 6.030357 43 H 7.353746 2.558719 4.512692 5.761683 5.398396 44 H 4.128033 2.311032 6.100189 3.362675 2.074789 45 H 3.458521 3.834253 6.737498 2.732530 2.040991 46 H 4.225580 4.648899 5.545417 2.588090 5.124802 47 H 3.521835 4.385689 6.632689 3.925127 5.936080 48 H 4.644707 3.483513 4.930927 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375379 6.341154 0.000000 9 N 9.019464 11.061584 7.619272 0.000000 10 C 1.321260 1.358072 5.647923 9.746222 0.000000 11 C 2.204717 1.319584 5.592623 11.178472 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273617 4.331231 2.941166 9.944821 4.230187 14 C 4.587167 5.834326 2.469414 10.024800 5.678489 15 C 5.694834 6.820098 3.160428 10.332945 6.692420 16 C 4.670928 6.373360 1.303110 8.881513 5.928019 17 C 5.933959 7.965172 2.304645 7.761420 7.254161 18 C 5.140758 7.267134 1.375899 6.858050 6.437808 19 C 8.085571 10.192745 6.473620 1.162818 8.901644 20 C 5.499960 7.730960 2.454549 5.391183 6.706158 21 C 6.380891 8.643416 3.723888 4.831690 7.550413 22 C 7.094460 9.343270 4.867315 3.508666 8.146004 23 C 7.033842 9.216247 5.076317 2.592560 7.976381 24 C 6.240108 8.360887 4.238349 3.511626 7.175135 25 C 5.423074 7.579055 2.857528 4.834713 6.499686 26 C 3.993675 4.247007 4.401536 11.272729 4.574370 27 C 4.330986 4.251170 5.169166 11.432376 4.625690 28 C 5.405791 4.795024 6.524595 12.744367 5.455642 29 C 6.107703 5.300726 7.194161 13.836085 6.161862 30 C 5.873899 5.293113 6.667720 13.713283 6.122766 31 C 4.886857 4.789382 5.334118 12.496529 5.381588 32 H 2.099530 2.149402 6.262776 9.416488 1.081321 33 H 3.232166 2.148167 6.087740 12.132089 3.144527 34 H 3.170858 4.892428 1.907556 8.095988 4.262614 35 H 5.080706 6.104590 3.318466 10.928647 6.122772 36 H 6.794640 8.857540 3.347899 7.720115 8.104373 37 H 6.739621 8.973708 4.064447 5.637740 7.944515 38 H 7.913309 10.150598 5.828676 3.485938 8.936294 39 H 6.520308 8.504422 4.881304 3.491962 7.321300 40 H 5.048318 7.074845 2.508211 5.652096 6.090974 41 H 4.104024 4.282643 4.916500 10.620904 4.393502 42 H 7.047709 6.010592 8.270986 14.835609 6.974870 43 H 6.678195 5.999540 7.427549 14.627653 6.913143 44 H 3.256401 3.979087 4.063090 10.900288 4.124872 45 H 2.506531 4.195760 2.736966 9.142526 3.746151 46 H 5.570237 6.812847 2.964504 9.588495 6.541286 47 H 6.602710 7.828141 3.475376 10.541079 7.667528 48 H 6.034199 6.809732 4.161722 11.278798 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150885 4.730084 4.783748 3.914677 4.694593 18 C 6.590871 4.327564 4.230883 3.663404 4.349266 19 C 10.221037 8.882971 8.861729 8.894290 9.233791 20 C 7.277406 5.294031 5.231031 4.918119 5.468131 21 C 8.253123 6.317517 6.466842 6.131351 6.768046 22 C 9.116571 7.394224 7.528694 7.325894 7.875908 23 C 9.111759 7.595103 7.563948 7.518566 7.907936 24 C 8.235310 6.768336 6.540723 6.572194 6.834909 25 C 7.275268 5.577291 5.290910 5.211968 5.527398 26 C 3.188171 2.501648 1.520204 2.534989 3.004010 27 C 3.525725 3.553686 2.528182 3.633132 3.692254 28 C 4.165964 4.686672 3.803838 4.786864 4.705521 29 C 4.505560 5.043331 4.345421 5.136837 5.146982 30 C 4.240298 4.364081 3.843954 4.426716 4.675321 31 C 3.591775 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579653 7.535395 33 H 1.080788 2.853930 3.505576 4.809973 5.814143 34 H 4.282811 2.642694 1.921561 2.497050 3.079452 35 H 4.889791 2.751742 2.170915 1.093524 2.159505 36 H 8.072158 5.684332 5.842791 4.953398 5.700146 37 H 8.499241 6.460293 6.755593 6.299392 7.056411 38 H 9.950488 8.249558 8.489066 8.260850 8.862815 39 H 8.485721 7.238749 6.889364 7.048739 7.169126 40 H 6.736999 5.109278 4.582961 4.582313 4.738366 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330232 6.088013 5.429666 6.191297 6.119752 43 H 4.920541 5.047145 4.693797 5.099734 5.388940 44 H 2.746480 1.091034 2.192448 2.825206 4.236732 45 H 3.313550 1.091400 2.182634 2.745148 4.180797 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768582 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720988 10.219640 6.713638 27 C 4.871669 7.220420 6.527388 10.446384 7.324447 28 C 6.132548 8.521002 7.886760 11.780873 8.709602 29 C 6.577332 8.975920 8.529582 12.832526 9.505162 30 C 5.863232 8.196116 7.934669 12.657112 9.049312 31 C 4.511315 6.823767 6.573834 11.418096 7.715335 32 H 6.709693 7.846638 6.941195 8.667727 6.993608 33 H 5.682922 7.575803 7.146219 11.145573 7.982355 34 H 2.442892 4.162614 3.138760 7.033592 3.729525 35 H 2.120641 4.268975 4.331012 9.784607 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678281 6.859641 42 H 7.645711 10.047733 9.610020 13.848987 10.578391 43 H 6.506571 8.755399 8.635981 13.553268 9.826391 44 H 3.375464 5.095132 4.964192 9.808027 6.071041 45 H 2.547182 3.860277 3.476799 8.050792 4.410020 46 H 2.756531 4.804560 4.176136 8.526364 5.058091 47 H 2.705175 4.535849 4.423701 9.433428 5.598726 48 H 3.435112 5.728541 5.400639 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963627 7.864577 6.662482 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388509 10.305499 9.085040 31 C 8.911247 10.036677 10.119144 9.086602 7.831772 32 H 7.742254 8.164457 7.888719 7.145812 6.668420 33 H 8.991498 9.939595 9.986780 9.087240 8.046051 34 H 5.048916 5.935820 5.782130 4.674054 3.489234 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973115 8.595520 7.334660 6.366742 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999375 12.151555 12.255785 11.218370 9.964487 44 H 7.016464 8.170917 8.492097 7.731322 6.503117 45 H 5.328550 6.429555 6.742487 6.043617 4.859904 46 H 6.422600 7.400978 7.263572 6.095625 4.868593 47 H 6.813661 7.961508 8.092925 7.108691 5.797742 48 H 7.822456 8.914989 8.895386 7.770273 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460615 6.260271 7.057567 7.125560 33 H 3.000163 3.427934 3.797847 3.820746 3.430385 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093609 8.125638 9.411455 10.547166 10.529604 40 H 5.852837 6.089163 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724073 3.956237 4.883210 4.933527 4.008667 45 H 3.452446 4.467315 5.684738 6.103759 5.406185 46 H 3.330109 3.688422 4.793550 5.499669 5.265418 47 H 4.012443 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421682 0.000000 33 H 2.990284 4.159761 0.000000 34 H 4.430393 4.888551 4.860075 0.000000 35 H 2.817955 7.099217 4.752640 3.499154 0.000000 36 H 7.822143 8.645554 8.506087 5.201001 5.216191 37 H 9.076260 8.204523 9.175979 5.577197 6.812329 38 H 10.968142 8.909850 10.780430 6.957711 8.937257 39 H 9.388506 7.201561 9.357910 4.970946 8.063244 40 H 7.082248 6.331667 7.461552 2.719900 5.603258 41 H 3.370755 5.081252 3.987909 3.169894 4.529553 42 H 3.392128 7.823573 4.583119 6.932385 6.068621 43 H 2.137027 7.935684 3.984614 6.554314 4.568291 44 H 2.780800 5.160711 2.713972 3.632722 2.584769 45 H 4.089260 4.593531 3.805503 2.543558 3.046179 46 H 4.263646 7.273951 6.122480 2.643118 3.063190 47 H 4.440394 8.506657 6.753643 3.897120 2.522328 48 H 3.087824 7.768076 5.614738 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012460 7.276044 5.403249 42 H 11.085201 12.184458 13.844613 11.523569 9.463388 43 H 9.702893 11.103596 13.066257 11.494740 9.198127 44 H 5.982622 7.017725 8.972880 8.257077 6.076028 45 H 4.760322 5.417553 7.242153 6.630675 4.570589 46 H 5.820741 6.868739 8.433147 6.315166 3.972594 47 H 5.435611 7.015764 8.903292 7.513986 5.114642 48 H 6.733549 8.114914 9.912824 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443195 5.929206 4.489112 0.000000 45 H 4.542292 7.158947 6.056922 1.774706 0.000000 46 H 3.526574 6.465208 6.100841 4.761351 4.391125 47 H 4.920728 6.937290 6.025599 4.930395 4.837830 48 H 3.563346 5.200215 4.599528 4.427169 4.739131 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919898619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376158649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000019 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2575 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2560 2527. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000327 -0.000003152 -0.000002136 2 9 -0.000000297 -0.000001433 -0.000000875 3 9 0.000002397 0.000002884 0.000001483 4 8 0.000000714 0.000000745 0.000000512 5 7 -0.000002126 0.000000385 0.000001092 6 7 -0.000002357 0.000001601 0.000001373 7 7 -0.000002443 0.000002112 0.000002398 8 7 0.000000419 -0.000000936 -0.000000842 9 7 -0.000000332 0.000001598 0.000001210 10 6 -0.000002461 0.000002355 0.000002234 11 6 -0.000002310 0.000001323 0.000001568 12 6 -0.000001291 -0.000000258 0.000000004 13 6 0.000000092 -0.000000148 -0.000000122 14 6 0.000000855 -0.000001109 -0.000001139 15 6 0.000002400 -0.000001032 -0.000001312 16 6 0.000000456 -0.000001543 -0.000001188 17 6 -0.000000549 -0.000002662 -0.000001738 18 6 -0.000000150 -0.000001455 -0.000001056 19 6 -0.000000325 0.000001045 0.000000806 20 6 -0.000000221 -0.000000873 -0.000000544 21 6 -0.000001000 -0.000001289 -0.000000644 22 6 -0.000001050 -0.000000705 -0.000000227 23 6 -0.000000234 0.000000409 0.000000381 24 6 0.000000575 0.000000881 0.000000534 25 6 0.000000550 0.000000235 0.000000013 26 6 0.000000589 0.000000315 0.000000035 27 6 0.000001360 0.000001436 0.000000687 28 6 0.000001788 0.000001822 0.000000821 29 6 0.000001450 0.000001125 0.000000469 30 6 0.000000735 0.000000031 -0.000000173 31 6 0.000000391 -0.000000439 -0.000000353 32 1 -0.000003024 0.000002941 0.000002837 33 1 -0.000002119 0.000000911 0.000001082 34 1 0.000000553 0.000000471 0.000000223 35 1 0.000000451 -0.000001881 -0.000001476 36 1 -0.000000916 -0.000003301 -0.000002134 37 1 -0.000001631 -0.000002144 -0.000001147 38 1 -0.000001668 -0.000001043 -0.000000340 39 1 0.000001131 0.000001751 0.000000960 40 1 0.000001198 0.000000633 0.000000122 41 1 0.000001625 0.000001985 0.000001006 42 1 0.000001748 0.000001464 0.000000605 43 1 0.000000474 -0.000000548 -0.000000509 44 1 -0.000001817 -0.000000961 -0.000000307 45 1 -0.000001741 -0.000000727 -0.000000090 46 1 0.000002811 -0.000000302 -0.000000905 47 1 0.000002846 -0.000001769 -0.000001971 48 1 0.000002781 -0.000000746 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001412 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 0.000000051 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 73 DE= 1.36D-11 DEPred=-9.95D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00269 0.00325 0.00438 0.00854 Eigenvalues --- 0.01007 0.01179 0.01354 0.01493 0.01629 Eigenvalues --- 0.01825 0.01911 0.02057 0.02068 0.02087 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02435 Eigenvalues --- 0.02487 0.02534 0.03216 0.03343 0.04510 Eigenvalues --- 0.04545 0.04778 0.05241 0.05498 0.05530 Eigenvalues --- 0.05662 0.06002 0.06390 0.06577 0.07144 Eigenvalues --- 0.07361 0.08235 0.09059 0.09361 0.12666 Eigenvalues --- 0.14745 0.15479 0.15830 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16042 0.16113 0.16821 0.18349 Eigenvalues --- 0.19344 0.21026 0.21140 0.22026 0.22173 Eigenvalues --- 0.22868 0.22938 0.23293 0.23526 0.23808 Eigenvalues --- 0.24097 0.24302 0.24735 0.24935 0.24975 Eigenvalues --- 0.25014 0.25133 0.25339 0.25882 0.26874 Eigenvalues --- 0.28500 0.28994 0.29632 0.30383 0.31348 Eigenvalues --- 0.32499 0.32740 0.33483 0.34427 0.34494 Eigenvalues --- 0.34623 0.34731 0.34895 0.35264 0.35331 Eigenvalues --- 0.35360 0.35387 0.35401 0.35438 0.35442 Eigenvalues --- 0.35675 0.35902 0.35985 0.36054 0.36464 Eigenvalues --- 0.39285 0.41118 0.41412 0.41817 0.42318 Eigenvalues --- 0.42940 0.44091 0.45385 0.46230 0.46524 Eigenvalues --- 0.46707 0.46919 0.47000 0.47236 0.47722 Eigenvalues --- 0.47868 0.47974 0.48695 0.51087 0.51685 Eigenvalues --- 0.52619 0.53153 0.54287 0.55554 0.58957 Eigenvalues --- 0.63874 0.64854 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.51841382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50208431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00002 -0.00002 0.90991 D31 3.03478 -0.00000 0.00000 -0.00002 -0.00002 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00002 -0.00002 -1.13512 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00002 -0.00002 0.99112 D36 -1.14823 0.00000 0.00000 -0.00002 -0.00002 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08993 -0.00000 0.00000 -0.00002 -0.00002 3.08991 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.059543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972880 6.691881 2 9 0 -2.042500 10.785558 2.824371 3 9 0 2.437549 9.519132 0.032414 4 8 0 1.047520 8.397422 4.476814 5 7 0 1.088616 11.135372 5.110547 6 7 0 2.078635 10.843442 5.978911 7 7 0 2.756073 12.416599 4.498248 8 7 0 -0.525811 7.362378 6.471546 9 7 0 3.815712 4.289782 11.927153 10 6 0 3.051727 11.639081 5.571753 11 6 0 1.512251 12.064726 4.232930 12 6 0 -0.149027 10.399698 5.133794 13 6 0 -0.089737 9.166105 4.189697 14 6 0 -1.387742 8.311803 4.361172 15 6 0 -1.367156 7.088611 3.437480 16 6 0 -1.515320 7.866025 5.789411 17 6 0 -2.201022 7.294469 8.052826 18 6 0 -0.885717 7.039712 7.759744 19 6 0 3.020138 4.760558 11.221760 20 6 0 0.115653 6.462885 8.663405 21 6 0 -0.086657 6.433755 10.050951 22 6 0 0.860682 5.874089 10.893467 23 6 0 2.039620 5.337504 10.355802 24 6 0 2.257468 5.370853 8.971704 25 6 0 1.301104 5.929661 8.137431 26 6 0 0.045824 9.650212 2.755024 27 6 0 1.187285 9.343376 2.014956 28 6 0 1.327443 9.829054 0.722524 29 6 0 0.361935 10.624953 0.121474 30 6 0 -0.782147 10.938181 0.849592 31 6 0 -0.919451 10.450143 2.139857 32 1 0 4.009160 11.663263 6.073744 33 1 0 0.888034 12.447566 3.438016 34 1 0 0.883793 7.976149 5.342363 35 1 0 -2.247600 8.940688 4.114304 36 1 0 -2.738618 7.099962 8.970156 37 1 0 -0.983361 6.870275 10.480063 38 1 0 0.701965 5.856552 11.966863 39 1 0 3.172421 4.956770 8.560388 40 1 0 1.461724 5.952144 7.064902 41 1 0 1.964084 8.734169 2.460242 42 1 0 0.507694 10.988522 -0.889984 43 1 0 -1.569454 11.556199 0.430758 44 1 0 -0.968703 11.062319 4.851979 45 1 0 -0.299205 10.072556 6.164123 46 1 0 -0.480907 6.483540 3.640647 47 1 0 -2.257151 6.472972 3.592358 48 1 0 -1.339877 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789896 0.000000 5 N 5.402642 3.892667 5.497207 2.810636 0.000000 6 N 5.873965 5.190205 6.102740 3.050001 1.348857 7 N 7.592662 5.337459 5.332958 4.367311 2.190176 8 N 2.554329 5.226891 7.409150 2.743290 4.323676 9 N 9.347558 12.624356 13.066378 8.946683 10.038190 10 C 7.160615 5.850450 5.962858 3.965362 2.078519 11 C 6.566332 4.031943 4.998055 3.704669 1.346617 12 C 4.052662 3.011239 5.787041 2.423316 1.439971 13 C 4.016572 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439509 3.829680 15 C 3.745288 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194407 7.176416 2.928044 4.234379 17 C 1.716066 6.288844 9.528508 4.955542 5.850748 18 C 2.542776 6.302968 8.769449 4.044553 5.262192 19 C 8.187576 11.508565 12.173122 7.912794 9.039688 20 C 3.981365 7.578749 9.445943 4.705141 5.949923 21 C 4.703010 8.659501 10.782497 6.017753 6.920553 22 C 6.077383 9.882373 11.564398 6.897503 7.821458 23 C 6.762400 10.152214 11.145254 6.701482 7.876063 24 C 6.290490 9.251943 9.856548 5.552309 7.035938 25 C 4.973135 7.936499 8.936840 4.422020 6.025496 26 C 5.250413 2.378007 3.626311 2.353176 2.973483 27 C 6.422952 3.628575 2.350430 2.641042 3.578222 28 C 7.600882 4.085240 1.343368 4.027732 4.584567 29 C 7.841016 3.621155 2.353497 4.939728 5.067489 30 C 6.915768 2.347666 3.612191 4.791647 4.657722 31 C 5.583106 1.357314 4.071554 3.680218 3.650599 32 H 7.942138 6.924693 6.600372 4.689052 3.120255 33 H 6.760070 3.424451 4.751300 4.184281 2.135287 34 H 4.108086 4.774542 5.743736 0.976449 3.174332 35 H 2.853264 2.260428 6.240757 3.359221 4.115759 36 H 2.453349 7.199921 10.607936 6.017339 6.769699 37 H 4.429221 8.663765 11.308069 6.518869 7.163507 38 H 6.780964 10.743014 12.603881 7.916834 8.661669 39 H 7.116278 9.699075 9.699563 5.747075 7.376907 40 H 4.908822 7.322812 7.945534 3.584571 5.551987 41 H 6.564433 4.515917 2.595127 2.240547 3.681893 42 H 8.880134 4.510113 2.595046 5.983956 6.030374 43 H 7.353757 2.558719 4.512693 5.761683 5.398412 44 H 4.128080 2.311024 6.100179 3.362675 2.074790 45 H 3.458542 3.834239 6.737503 2.732536 2.040991 46 H 4.225564 4.648896 5.545408 2.588089 5.124797 47 H 3.521806 4.385690 6.632684 3.925127 5.936079 48 H 4.644691 3.483510 4.930924 3.323394 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375344 6.341122 0.000000 9 N 9.019394 11.061493 7.619273 0.000000 10 C 1.321260 1.358072 5.647885 9.746126 0.000000 11 C 2.204716 1.319584 5.592600 11.178405 2.084132 12 C 2.423553 3.593246 3.340189 9.959917 3.460160 13 C 3.273619 4.331229 2.941161 9.944812 4.230187 14 C 4.587161 5.834325 2.469415 10.024802 5.678484 15 C 5.694831 6.820096 3.160437 10.332962 6.692416 16 C 4.670913 6.373353 1.303110 8.881513 5.928005 17 C 5.933953 7.965177 2.304645 7.761420 7.254154 18 C 5.140731 7.267112 1.375900 6.858050 6.437777 19 C 8.085504 10.192660 6.473621 1.162818 8.901554 20 C 5.499917 7.730916 2.454549 5.391183 6.706106 21 C 6.380857 8.643382 3.723888 4.831690 7.550370 22 C 7.094416 9.343221 4.867315 3.508665 8.145947 23 C 7.033779 9.216172 5.076317 2.592560 7.976300 24 C 6.240034 8.360799 4.238350 3.511626 7.175040 25 C 5.423007 7.578981 2.857528 4.834713 6.499605 26 C 3.993690 4.247020 4.401532 11.272720 4.574387 27 C 4.331009 4.251181 5.169162 11.432370 4.625712 28 C 5.405819 4.795046 6.524592 12.744361 5.455674 29 C 6.107730 5.300759 7.194158 13.836077 6.161898 30 C 5.873922 5.293148 6.667716 13.713273 6.122798 31 C 4.886874 4.789409 5.334114 12.496518 5.381611 32 H 2.099530 2.149402 6.262733 9.416371 1.081321 33 H 3.232165 2.148167 6.087726 12.132031 3.144527 34 H 3.170837 4.892398 1.907552 8.095981 4.262585 35 H 5.080702 6.104598 3.318465 10.928645 6.122773 36 H 6.794638 8.857551 3.347899 7.720115 8.104372 37 H 6.739602 8.973694 4.064446 5.637740 7.944492 38 H 7.913271 10.150556 5.828676 3.485938 8.936244 39 H 6.520222 8.504315 4.881304 3.491963 7.321188 40 H 5.048242 7.074760 2.508212 5.652096 6.090884 41 H 4.104045 4.282641 4.916497 10.620899 4.393517 42 H 7.047738 6.010628 8.270984 14.835602 6.974910 43 H 6.678216 5.999579 7.427546 14.627642 6.913177 44 H 3.256401 3.979090 4.063092 10.900273 4.124874 45 H 2.506529 4.195760 2.736956 9.142512 3.746151 46 H 5.570231 6.812834 2.964517 9.588519 6.541275 47 H 6.602703 7.828139 3.475385 10.541100 7.667521 48 H 6.034204 6.809737 4.161730 11.278816 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744559 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405359 2.952302 2.506309 1.501619 2.481512 17 C 7.150899 4.730103 4.783756 3.914677 4.694585 18 C 6.590860 4.327566 4.230883 3.663404 4.349268 19 C 10.220976 8.882953 8.861721 8.894291 9.233808 20 C 7.277377 5.294026 5.231028 4.918120 5.468140 21 C 8.253103 6.317518 6.466843 6.131351 6.768051 22 C 9.116539 7.394219 7.528692 7.325895 7.875917 23 C 9.111706 7.595087 7.563941 7.518567 7.907950 24 C 8.235245 6.768313 6.540712 6.572195 6.834927 25 C 7.275214 5.577270 5.290899 5.211969 5.527415 26 C 3.188180 2.501648 1.520204 2.534988 3.004007 27 C 3.525728 3.553688 2.528182 3.633131 3.692250 28 C 4.165973 4.686673 3.803839 4.786862 4.705516 29 C 4.505579 5.043330 4.345421 5.136836 5.146977 30 C 4.240323 4.364079 3.843954 4.426715 4.675317 31 C 3.591797 3.091885 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156198 6.579645 7.535390 33 H 1.080788 2.853931 3.505573 4.809981 5.814145 34 H 4.282787 2.642690 1.921561 2.497053 3.079460 35 H 4.889802 2.751740 2.170915 1.093524 2.159505 36 H 8.072179 5.684357 5.842800 4.953398 5.700135 37 H 8.499239 6.460304 6.755598 6.299392 7.056411 38 H 9.950463 8.249557 8.489067 8.260851 8.862822 39 H 8.485640 7.238717 6.889348 7.048741 7.169149 40 H 6.736934 5.109250 4.582945 4.582314 4.738387 41 H 3.799893 3.793034 2.719515 3.876425 3.841876 42 H 5.330253 6.088012 5.429666 6.191296 6.119748 43 H 4.920571 5.047143 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825213 4.236736 45 H 3.313551 1.091400 2.182634 2.745140 4.180793 46 H 5.955931 4.204274 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768586 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850714 6.218082 5.720988 10.219633 6.713635 27 C 4.871668 7.220423 6.527387 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577331 8.975925 8.529582 12.832519 9.505160 30 C 5.863233 8.196122 7.934670 12.657104 9.049309 31 C 4.511316 6.823774 6.573835 11.418087 7.715332 32 H 6.709675 7.846623 6.941156 8.667617 6.993545 33 H 5.682930 7.575826 7.146217 11.145521 7.982335 34 H 2.442892 4.162618 3.138760 7.033585 3.729521 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645710 10.047737 9.610020 13.848980 10.578389 43 H 6.506572 8.755406 8.635982 13.553259 9.826388 44 H 3.375481 5.095167 4.964207 9.808015 6.071045 45 H 2.547180 3.860295 3.476801 8.050780 4.410016 46 H 2.756530 4.804552 4.176141 8.526387 5.058104 47 H 2.705172 4.535833 4.423701 9.433447 5.598734 48 H 3.435112 5.728533 5.400641 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963621 7.864566 6.662472 27 C 8.640951 9.537849 9.292104 8.082238 7.010784 28 C 10.027328 10.922806 10.652759 9.422817 8.377757 29 C 10.787118 11.783688 11.641015 10.465429 9.337204 30 C 10.268329 11.367644 11.388502 10.305489 9.085032 31 C 8.911247 10.036674 10.119137 9.086591 7.831763 32 H 7.742199 8.164385 7.888621 7.145700 6.668326 33 H 8.991488 9.939572 9.986736 9.087185 8.046006 34 H 5.048916 5.935819 5.782124 4.674042 3.489221 35 H 6.796923 8.063653 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595517 7.334651 6.366732 42 H 11.866053 12.850359 12.678663 11.483588 10.378621 43 H 10.999374 12.151551 12.255777 11.218360 9.964478 44 H 7.016475 8.170921 8.492089 7.731307 6.503107 45 H 5.328554 6.429553 6.742477 6.043600 4.859888 46 H 6.422610 7.400992 7.263592 6.095649 4.868615 47 H 6.813664 7.961516 8.092942 7.108714 5.797763 48 H 7.822461 8.914998 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460641 6.260310 7.057610 7.125596 33 H 3.000164 3.427922 3.797840 3.820753 3.430406 34 H 3.193588 3.610132 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295808 9.591884 10.016894 9.192565 37 H 8.274267 9.082178 10.454844 11.099901 10.456305 38 H 9.984005 10.556227 11.941824 12.773665 12.313377 39 H 8.093594 8.125623 9.411440 10.547152 10.529590 40 H 5.852822 6.089148 7.434664 8.441320 8.278019 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956230 4.883199 4.933515 4.008655 45 H 3.452445 4.467319 5.684741 6.103758 5.406180 46 H 3.330103 3.688413 4.793541 5.499661 5.265412 47 H 4.012441 4.753057 5.687579 6.012121 5.443941 48 H 2.666548 3.209197 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421707 0.000000 33 H 2.990304 4.159762 0.000000 34 H 4.430393 4.888522 4.860055 0.000000 35 H 2.817956 7.099215 4.752658 3.499155 0.000000 36 H 7.822152 8.645543 8.506118 5.201005 5.216193 37 H 9.076264 8.204489 9.175986 5.577202 6.812326 38 H 10.968141 8.909786 10.780414 6.957712 8.937254 39 H 9.388492 7.201429 9.357839 4.970931 8.063243 40 H 7.082235 6.331564 7.461497 2.719879 5.603259 41 H 3.370755 5.081272 3.987888 3.169896 4.529553 42 H 3.392128 7.823620 4.583127 6.932387 6.068621 43 H 2.137027 7.935721 3.984643 6.554315 4.568292 44 H 2.780790 5.160712 2.713977 3.632722 2.584775 45 H 4.089253 4.593530 3.805505 2.543560 3.046166 46 H 4.263640 7.273939 6.122472 2.643128 3.063190 47 H 4.440393 8.506647 6.753650 3.897126 2.522329 48 H 3.087820 7.768082 5.614743 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745230 10.012466 7.276029 5.403232 42 H 11.085206 12.184464 13.844615 11.523555 9.463376 43 H 9.702902 11.103599 13.066256 11.494726 9.198116 44 H 5.982663 7.017747 8.972888 8.257054 6.076010 45 H 4.760344 5.417565 7.242156 6.630651 4.570566 46 H 5.820731 6.868743 8.433160 6.315195 3.972621 47 H 5.435591 7.015759 8.903296 7.514017 5.114671 48 H 6.733539 8.114915 9.912832 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929193 4.489100 0.000000 45 H 4.542300 7.158946 6.056914 1.774706 0.000000 46 H 3.526565 6.465199 6.100835 4.761354 4.391126 47 H 4.920724 6.937287 6.025598 4.930402 4.837824 48 H 3.563345 5.200210 4.599523 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923430011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379690329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000019 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2495 509. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000002972 -0.000002105 2 9 -0.000000351 -0.000001456 -0.000001022 3 9 0.000002413 0.000002898 0.000001475 4 8 0.000000689 0.000000881 0.000000228 5 7 -0.000001744 0.000000937 0.000000941 6 7 -0.000002213 0.000001049 0.000001656 7 7 -0.000002951 0.000002368 0.000002109 8 7 0.000000357 -0.000000938 -0.000000659 9 7 -0.000000308 0.000001530 0.000001237 10 6 -0.000002939 0.000002183 0.000002295 11 6 -0.000002087 0.000001234 0.000001282 12 6 -0.000001451 -0.000000334 0.000000233 13 6 0.000000396 -0.000000069 -0.000000113 14 6 0.000000752 -0.000001316 -0.000001059 15 6 0.000002435 -0.000001018 -0.000001339 16 6 0.000000235 -0.000001643 -0.000001278 17 6 -0.000000486 -0.000002653 -0.000001801 18 6 -0.000000137 -0.000001548 -0.000001029 19 6 -0.000000327 0.000001115 0.000000804 20 6 -0.000000178 -0.000000822 -0.000000584 21 6 -0.000001010 -0.000001308 -0.000000701 22 6 -0.000001039 -0.000000666 -0.000000211 23 6 -0.000000273 0.000000399 0.000000352 24 6 0.000000525 0.000000870 0.000000466 25 6 0.000000586 0.000000271 0.000000061 26 6 0.000000749 0.000000350 0.000000102 27 6 0.000001374 0.000001437 0.000000682 28 6 0.000001784 0.000001788 0.000000859 29 6 0.000001391 0.000001134 0.000000475 30 6 0.000000736 0.000000021 -0.000000183 31 6 0.000000410 -0.000000312 -0.000000369 32 1 -0.000002986 0.000002951 0.000002872 33 1 -0.000002037 0.000000832 0.000001210 34 1 0.000000494 0.000000480 0.000000273 35 1 0.000000468 -0.000001904 -0.000001435 36 1 -0.000000915 -0.000003298 -0.000002142 37 1 -0.000001617 -0.000002147 -0.000001124 38 1 -0.000001670 -0.000001037 -0.000000331 39 1 0.000001122 0.000001723 0.000000961 40 1 0.000001190 0.000000587 0.000000166 41 1 0.000001627 0.000001979 0.000001037 42 1 0.000001744 0.000001460 0.000000616 43 1 0.000000485 -0.000000560 -0.000000518 44 1 -0.000001696 -0.000000987 -0.000000204 45 1 -0.000001713 -0.000000628 -0.000000041 46 1 0.000002790 -0.000000308 -0.000000919 47 1 0.000002834 -0.000001783 -0.000001987 48 1 0.000002776 -0.000000770 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000055 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 74 DE= -4.23D-11 DEPred=-1.06D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00440 0.00854 Eigenvalues --- 0.01008 0.01166 0.01353 0.01508 0.01629 Eigenvalues --- 0.01825 0.01912 0.02057 0.02068 0.02092 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02184 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02439 Eigenvalues --- 0.02487 0.02533 0.03226 0.03346 0.04513 Eigenvalues --- 0.04565 0.04780 0.05242 0.05495 0.05534 Eigenvalues --- 0.05662 0.05995 0.06405 0.06590 0.07155 Eigenvalues --- 0.07367 0.08235 0.09072 0.09349 0.12671 Eigenvalues --- 0.14733 0.15488 0.15836 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16043 0.16116 0.16798 0.18362 Eigenvalues --- 0.19342 0.21027 0.21157 0.22026 0.22172 Eigenvalues --- 0.22885 0.22937 0.23292 0.23517 0.23809 Eigenvalues --- 0.24127 0.24377 0.24741 0.24943 0.24974 Eigenvalues --- 0.25013 0.25132 0.25336 0.25882 0.26838 Eigenvalues --- 0.28498 0.28998 0.29620 0.30376 0.31490 Eigenvalues --- 0.32511 0.32740 0.33494 0.34429 0.34495 Eigenvalues --- 0.34635 0.34735 0.34901 0.35264 0.35329 Eigenvalues --- 0.35360 0.35387 0.35400 0.35439 0.35443 Eigenvalues --- 0.35678 0.35902 0.35985 0.36076 0.36468 Eigenvalues --- 0.39336 0.41098 0.41388 0.41820 0.42319 Eigenvalues --- 0.42932 0.44077 0.45386 0.46244 0.46534 Eigenvalues --- 0.46716 0.46920 0.47009 0.47243 0.47725 Eigenvalues --- 0.47854 0.47974 0.48693 0.51127 0.51634 Eigenvalues --- 0.52622 0.53179 0.54303 0.55570 0.58964 Eigenvalues --- 0.63888 0.65146 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.66834968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25788131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00001 0.00001 1.44565 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00002 0.00002 0.90993 D31 3.03477 0.00000 0.00000 0.00002 0.00002 3.03478 D32 -1.13512 0.00000 0.00000 0.00002 0.00002 -1.13510 D33 3.03615 -0.00000 0.00000 0.00002 0.00002 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00002 0.00002 0.99113 D36 -1.14824 -0.00000 0.00000 0.00002 0.00002 -1.14823 D37 0.97661 0.00000 0.00000 0.00002 0.00002 0.97663 D38 3.08991 0.00000 0.00000 0.00002 0.00002 3.08993 D39 -1.02860 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.016549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972916 6.691895 2 9 0 -2.042500 10.785545 2.824365 3 9 0 2.437567 9.519140 0.032427 4 8 0 1.047527 8.397426 4.476821 5 7 0 1.088604 11.135389 5.110535 6 7 0 2.078639 10.843472 5.978885 7 7 0 2.756033 12.416645 4.498218 8 7 0 -0.525809 7.362368 6.471548 9 7 0 3.815692 4.289727 11.927147 10 6 0 3.051712 11.639129 5.571717 11 6 0 1.512214 12.064752 4.232914 12 6 0 -0.149028 10.399698 5.133797 13 6 0 -0.089731 9.166106 4.189701 14 6 0 -1.387735 8.311798 4.361175 15 6 0 -1.367140 7.088603 3.437488 16 6 0 -1.515314 7.866027 5.789416 17 6 0 -2.201012 7.294501 8.052839 18 6 0 -0.885713 7.039718 7.759751 19 6 0 3.020122 4.760514 11.221757 20 6 0 0.115653 6.462880 8.663410 21 6 0 -0.086649 6.433761 10.050957 22 6 0 0.860685 5.874083 10.893470 23 6 0 2.039610 5.337474 10.355801 24 6 0 2.257450 5.370810 8.971701 25 6 0 1.301090 5.929631 8.137431 26 6 0 0.045831 9.650211 2.755028 27 6 0 1.187296 9.343379 2.014965 28 6 0 1.327457 9.829057 0.722532 29 6 0 0.361946 10.624950 0.121477 30 6 0 -0.782141 10.938173 0.849591 31 6 0 -0.919446 10.450136 2.139856 32 1 0 4.009151 11.663325 6.073695 33 1 0 0.887980 12.447584 3.438009 34 1 0 0.883799 7.976148 5.342367 35 1 0 -2.247594 8.940679 4.114302 36 1 0 -2.738605 7.100010 8.970175 37 1 0 -0.983343 6.870300 10.480072 38 1 0 0.701974 5.856556 11.966868 39 1 0 3.172392 4.956707 8.560382 40 1 0 1.461704 5.952104 7.064901 41 1 0 1.964097 8.734177 2.460254 42 1 0 0.507707 10.988517 -0.889981 43 1 0 -1.569449 11.556185 0.430753 44 1 0 -0.968715 11.062309 4.851990 45 1 0 -0.299191 10.072557 6.164128 46 1 0 -0.480891 6.483534 3.640662 47 1 0 -2.257135 6.472961 3.592363 48 1 0 -1.339856 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789894 0.000000 5 N 5.402619 3.892657 5.497194 2.810645 0.000000 6 N 5.873957 5.190196 6.102708 3.050004 1.348857 7 N 7.592639 5.337432 5.332939 4.367330 2.190175 8 N 2.554329 5.226895 7.409152 2.743296 4.323699 9 N 9.347558 12.624369 13.066382 8.946691 10.038242 10 C 7.160604 5.850431 5.962823 3.965374 2.078518 11 C 6.566301 4.031918 4.998050 3.704686 1.346617 12 C 4.052634 3.011243 5.787040 2.423315 1.439971 13 C 4.016561 2.880978 4.877991 1.402378 2.472749 14 C 2.852113 2.984951 5.901582 2.439510 3.829682 15 C 3.745304 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194406 7.176417 2.928045 4.234383 17 C 1.716066 6.288836 9.528507 4.955538 5.850739 18 C 2.542776 6.302968 8.769450 4.044554 5.262204 19 C 8.187576 11.508577 12.173126 7.912801 9.039736 20 C 3.981365 7.578754 9.445945 4.705145 5.949950 21 C 4.703010 8.659504 10.782494 6.017752 6.920570 22 C 6.077384 9.882378 11.564396 6.897504 7.821485 23 C 6.762400 10.152223 11.145257 6.701489 7.876107 24 C 6.290490 9.251955 9.856557 5.552321 7.035992 25 C 4.973135 7.936509 8.936848 4.422033 6.025543 26 C 5.250404 2.378007 3.626311 2.353176 2.973473 27 C 6.422947 3.628575 2.350430 2.641041 3.578211 28 C 7.600878 4.085240 1.343368 4.027730 4.584553 29 C 7.841010 3.621154 2.353497 4.939727 5.067473 30 C 6.915759 2.347666 3.612191 4.791646 4.657706 31 C 5.583095 1.357314 4.071554 3.680218 3.650585 32 H 7.942134 6.924675 6.600328 4.689063 3.120254 33 H 6.760028 3.424419 4.751315 4.184300 2.135286 34 H 4.108081 4.774544 5.743734 0.976449 3.174350 35 H 2.853261 2.260428 6.240757 3.359221 4.115756 36 H 2.453349 7.199910 10.607934 6.017335 6.769685 37 H 4.429221 8.663764 11.308061 6.518863 7.163510 38 H 6.780964 10.743018 12.603875 7.916832 8.661689 39 H 7.116277 9.699090 9.699576 5.747092 7.376973 40 H 4.908822 7.322824 7.945548 3.584592 5.552044 41 H 6.564430 4.515917 2.595127 2.240545 3.681887 42 H 8.880129 4.510113 2.595046 5.983955 6.030357 43 H 7.353747 2.558719 4.512692 5.761683 5.398396 44 H 4.128033 2.311033 6.100190 3.362675 2.074789 45 H 3.458522 3.834253 6.737497 2.732530 2.040991 46 H 4.225579 4.648899 5.545417 2.588090 5.124802 47 H 3.521834 4.385689 6.632689 3.925127 5.936080 48 H 4.644706 3.483513 4.930927 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375380 6.341154 0.000000 9 N 9.019464 11.061585 7.619272 0.000000 10 C 1.321260 1.358072 5.647923 9.746223 0.000000 11 C 2.204717 1.319584 5.592623 11.178472 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460159 13 C 3.273617 4.331231 2.941166 9.944821 4.230187 14 C 4.587167 5.834326 2.469414 10.024800 5.678489 15 C 5.694834 6.820098 3.160428 10.332945 6.692420 16 C 4.670928 6.373360 1.303110 8.881513 5.928020 17 C 5.933961 7.965173 2.304645 7.761420 7.254162 18 C 5.140759 7.267135 1.375899 6.858050 6.437809 19 C 8.085572 10.192745 6.473620 1.162818 8.901645 20 C 5.499961 7.730961 2.454549 5.391183 6.706159 21 C 6.380892 8.643417 3.723888 4.831690 7.550414 22 C 7.094461 9.343271 4.867315 3.508666 8.146005 23 C 7.033842 9.216247 5.076317 2.592560 7.976382 24 C 6.240108 8.360887 4.238349 3.511626 7.175135 25 C 5.423074 7.579056 2.857528 4.834713 6.499687 26 C 3.993674 4.247006 4.401536 11.272728 4.574369 27 C 4.330985 4.251169 5.169166 11.432376 4.625689 28 C 5.405790 4.795023 6.524595 12.744367 5.455641 29 C 6.107702 5.300725 7.194161 13.836085 6.161860 30 C 5.873899 5.293111 6.667720 13.713283 6.122764 31 C 4.886857 4.789381 5.334118 12.496528 5.381587 32 H 2.099530 2.149401 6.262777 9.416489 1.081321 33 H 3.232166 2.148167 6.087740 12.132089 3.144527 34 H 3.170859 4.892429 1.907556 8.095988 4.262614 35 H 5.080707 6.104589 3.318466 10.928647 6.122772 36 H 6.794641 8.857542 3.347899 7.720115 8.104374 37 H 6.739622 8.973709 4.064447 5.637740 7.944516 38 H 7.913310 10.150599 5.828676 3.485938 8.936295 39 H 6.520308 8.504423 4.881304 3.491962 7.321300 40 H 5.048318 7.074846 2.508211 5.652096 6.090975 41 H 4.104023 4.282642 4.916500 10.620904 4.393501 42 H 7.047707 6.010591 8.270986 14.835609 6.974869 43 H 6.678194 5.999538 7.427549 14.627653 6.913142 44 H 3.256401 3.979086 4.063089 10.900287 4.124872 45 H 2.506531 4.195760 2.736966 9.142525 3.746151 46 H 5.570237 6.812847 2.964504 9.588496 6.541286 47 H 6.602710 7.828141 3.475376 10.541079 7.667528 48 H 6.034199 6.809732 4.161722 11.278798 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150885 4.730084 4.783748 3.914677 4.694593 18 C 6.590872 4.327564 4.230883 3.663404 4.349266 19 C 10.221037 8.882971 8.861729 8.894290 9.233792 20 C 7.277407 5.294031 5.231031 4.918119 5.468131 21 C 8.253123 6.317516 6.466842 6.131351 6.768046 22 C 9.116571 7.394224 7.528694 7.325894 7.875908 23 C 9.111760 7.595103 7.563948 7.518566 7.907936 24 C 8.235311 6.768336 6.540723 6.572194 6.834909 25 C 7.275269 5.577290 5.290910 5.211968 5.527399 26 C 3.188170 2.501648 1.520204 2.534989 3.004011 27 C 3.525725 3.553686 2.528182 3.633132 3.692254 28 C 4.165963 4.686672 3.803838 4.786864 4.705521 29 C 4.505559 5.043331 4.345421 5.136837 5.146982 30 C 4.240297 4.364081 3.843954 4.426716 4.675321 31 C 3.591775 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579653 7.535395 33 H 1.080788 2.853930 3.505576 4.809973 5.814142 34 H 4.282811 2.642694 1.921561 2.497050 3.079452 35 H 4.889790 2.751742 2.170915 1.093524 2.159505 36 H 8.072159 5.684333 5.842791 4.953398 5.700146 37 H 8.499242 6.460293 6.755593 6.299392 7.056411 38 H 9.950489 8.249558 8.489066 8.260850 8.862815 39 H 8.485721 7.238748 6.889364 7.048740 7.169127 40 H 6.737000 5.109278 4.582961 4.582313 4.738366 41 H 3.799901 3.793031 2.719514 3.876426 3.841880 42 H 5.330231 6.088013 5.429666 6.191297 6.119752 43 H 4.920540 5.047146 4.693797 5.099734 5.388940 44 H 2.746480 1.091034 2.192448 2.825206 4.236732 45 H 3.313550 1.091400 2.182634 2.745148 4.180797 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768581 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720988 10.219640 6.713638 27 C 4.871669 7.220420 6.527388 10.446384 7.324447 28 C 6.132548 8.521002 7.886760 11.780873 8.709602 29 C 6.577332 8.975921 8.529582 12.832526 9.505162 30 C 5.863232 8.196116 7.934670 12.657112 9.049312 31 C 4.511315 6.823768 6.573834 11.418096 7.715335 32 H 6.709694 7.846639 6.941197 8.667728 6.993610 33 H 5.682922 7.575803 7.146219 11.145573 7.982355 34 H 2.442892 4.162615 3.138761 7.033592 3.729525 35 H 2.120641 4.268975 4.331012 9.784607 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678281 6.859641 42 H 7.645711 10.047733 9.610020 13.848987 10.578391 43 H 6.506571 8.755399 8.635981 13.553268 9.826391 44 H 3.375464 5.095132 4.964192 9.808026 6.071040 45 H 2.547183 3.860278 3.476799 8.050791 4.410020 46 H 2.756531 4.804560 4.176136 8.526365 5.058092 47 H 2.705175 4.535849 4.423701 9.433428 5.598726 48 H 3.435112 5.728540 5.400639 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963627 7.864577 6.662482 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388509 10.305499 9.085040 31 C 8.911247 10.036677 10.119144 9.086602 7.831772 32 H 7.742255 8.164458 7.888721 7.145813 6.668421 33 H 8.991499 9.939595 9.986780 9.087240 8.046051 34 H 5.048916 5.935820 5.782130 4.674054 3.489234 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973115 8.595520 7.334660 6.366742 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999375 12.151555 12.255785 11.218370 9.964487 44 H 7.016463 8.170916 8.492096 7.731321 6.503117 45 H 5.328550 6.429554 6.742486 6.043617 4.859903 46 H 6.422600 7.400979 7.263572 6.095626 4.868593 47 H 6.813661 7.961508 8.092925 7.108691 5.797742 48 H 7.822456 8.914989 8.895386 7.770273 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460614 6.260270 7.057566 7.125559 33 H 3.000162 3.427934 3.797847 3.820745 3.430384 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093609 8.125638 9.411455 10.547166 10.529604 40 H 5.852837 6.089163 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724073 3.956238 4.883210 4.933528 4.008668 45 H 3.452446 4.467315 5.684738 6.103759 5.406185 46 H 3.330109 3.688422 4.793550 5.499669 5.265418 47 H 4.012443 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973683 4.293694 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421681 0.000000 33 H 2.990283 4.159761 0.000000 34 H 4.430393 4.888552 4.860076 0.000000 35 H 2.817955 7.099217 4.752639 3.499154 0.000000 36 H 7.822143 8.645556 8.506087 5.201001 5.216191 37 H 9.076260 8.204525 9.175979 5.577197 6.812329 38 H 10.968142 8.909852 10.780430 6.957711 8.937256 39 H 9.388506 7.201562 9.357910 4.970946 8.063244 40 H 7.082248 6.331668 7.461553 2.719900 5.603258 41 H 3.370755 5.081251 3.987909 3.169893 4.529553 42 H 3.392128 7.823571 4.583119 6.932385 6.068621 43 H 2.137027 7.935683 3.984613 6.554314 4.568291 44 H 2.780800 5.160711 2.713972 3.632721 2.584768 45 H 4.089260 4.593531 3.805503 2.543558 3.046180 46 H 4.263646 7.273951 6.122480 2.643118 3.063190 47 H 4.440394 8.506657 6.753642 3.897120 2.522328 48 H 3.087824 7.768076 5.614738 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745222 10.012460 7.276044 5.403249 42 H 11.085201 12.184458 13.844613 11.523569 9.463388 43 H 9.702893 11.103596 13.066257 11.494740 9.198127 44 H 5.982622 7.017724 8.972879 8.257077 6.076027 45 H 4.760322 5.417553 7.242153 6.630674 4.570588 46 H 5.820741 6.868739 8.433148 6.315167 3.972595 47 H 5.435610 7.015764 8.903292 7.513987 5.114643 48 H 6.733549 8.114914 9.912825 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443195 5.929207 4.489113 0.000000 45 H 4.542292 7.158947 6.056922 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761351 4.391125 47 H 4.920728 6.937290 6.025600 4.930395 4.837831 48 H 3.563346 5.200215 4.599528 4.427169 4.739131 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919866267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376126282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000018 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000324 -0.000003154 -0.000002140 2 9 -0.000000289 -0.000001435 -0.000000866 3 9 0.000002395 0.000002885 0.000001484 4 8 0.000000714 0.000000730 0.000000531 5 7 -0.000002144 0.000000383 0.000001088 6 7 -0.000002347 0.000001623 0.000001365 7 7 -0.000002446 0.000002101 0.000002403 8 7 0.000000413 -0.000000936 -0.000000842 9 7 -0.000000331 0.000001597 0.000001212 10 6 -0.000002432 0.000002351 0.000002249 11 6 -0.000002318 0.000001331 0.000001569 12 6 -0.000001298 -0.000000264 -0.000000008 13 6 0.000000092 -0.000000145 -0.000000122 14 6 0.000000857 -0.000001107 -0.000001137 15 6 0.000002402 -0.000001033 -0.000001311 16 6 0.000000454 -0.000001539 -0.000001193 17 6 -0.000000542 -0.000002657 -0.000001737 18 6 -0.000000148 -0.000001462 -0.000001052 19 6 -0.000000322 0.000001043 0.000000808 20 6 -0.000000218 -0.000000872 -0.000000546 21 6 -0.000000999 -0.000001291 -0.000000651 22 6 -0.000001051 -0.000000703 -0.000000228 23 6 -0.000000236 0.000000410 0.000000381 24 6 0.000000570 0.000000883 0.000000529 25 6 0.000000547 0.000000238 0.000000017 26 6 0.000000578 0.000000312 0.000000026 27 6 0.000001361 0.000001437 0.000000685 28 6 0.000001790 0.000001819 0.000000825 29 6 0.000001454 0.000001127 0.000000466 30 6 0.000000737 0.000000031 -0.000000175 31 6 0.000000382 -0.000000448 -0.000000344 32 1 -0.000003021 0.000002943 0.000002838 33 1 -0.000002117 0.000000910 0.000001085 34 1 0.000000561 0.000000475 0.000000219 35 1 0.000000449 -0.000001877 -0.000001479 36 1 -0.000000915 -0.000003301 -0.000002135 37 1 -0.000001630 -0.000002144 -0.000001147 38 1 -0.000001667 -0.000001044 -0.000000339 39 1 0.000001132 0.000001750 0.000000961 40 1 0.000001197 0.000000632 0.000000124 41 1 0.000001622 0.000001988 0.000001004 42 1 0.000001748 0.000001464 0.000000604 43 1 0.000000472 -0.000000547 -0.000000509 44 1 -0.000001823 -0.000000959 -0.000000313 45 1 -0.000001742 -0.000000729 -0.000000092 46 1 0.000002809 -0.000000302 -0.000000906 47 1 0.000002845 -0.000001771 -0.000001971 48 1 0.000002781 -0.000000747 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001412 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 0.000000055 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 75 DE= 1.41D-11 DEPred=-1.02D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00269 0.00325 0.00440 0.00855 Eigenvalues --- 0.01008 0.01181 0.01354 0.01494 0.01629 Eigenvalues --- 0.01825 0.01911 0.02057 0.02068 0.02087 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02436 Eigenvalues --- 0.02487 0.02536 0.03218 0.03352 0.04512 Eigenvalues --- 0.04547 0.04778 0.05243 0.05498 0.05530 Eigenvalues --- 0.05662 0.06003 0.06392 0.06577 0.07143 Eigenvalues --- 0.07362 0.08235 0.09060 0.09363 0.12669 Eigenvalues --- 0.14746 0.15479 0.15831 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16114 0.16828 0.18355 Eigenvalues --- 0.19344 0.21024 0.21149 0.22026 0.22174 Eigenvalues --- 0.22872 0.22938 0.23294 0.23529 0.23808 Eigenvalues --- 0.24101 0.24322 0.24737 0.24938 0.24975 Eigenvalues --- 0.25014 0.25134 0.25345 0.25882 0.26890 Eigenvalues --- 0.28499 0.28995 0.29646 0.30385 0.31389 Eigenvalues --- 0.32502 0.32741 0.33485 0.34427 0.34495 Eigenvalues --- 0.34626 0.34732 0.34895 0.35264 0.35331 Eigenvalues --- 0.35360 0.35387 0.35400 0.35438 0.35443 Eigenvalues --- 0.35676 0.35902 0.35986 0.36058 0.36466 Eigenvalues --- 0.39281 0.41119 0.41419 0.41820 0.42318 Eigenvalues --- 0.42940 0.44093 0.45386 0.46226 0.46524 Eigenvalues --- 0.46709 0.46919 0.47014 0.47236 0.47720 Eigenvalues --- 0.47870 0.47976 0.48692 0.51087 0.51683 Eigenvalues --- 0.52620 0.53153 0.54292 0.55556 0.58954 Eigenvalues --- 0.63875 0.64871 1.26099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.83319233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50912379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00002 -0.00002 0.90991 D31 3.03478 -0.00000 0.00000 -0.00002 -0.00002 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00002 -0.00002 -1.13512 D33 3.03616 0.00000 0.00000 -0.00002 -0.00002 3.03615 D34 -1.12217 0.00000 0.00000 -0.00002 -0.00002 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00002 -0.00002 0.99112 D36 -1.14823 0.00000 0.00000 -0.00002 -0.00002 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00002 -0.00002 0.97661 D38 3.08993 -0.00000 0.00000 -0.00002 -0.00002 3.08991 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.073253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972880 6.691882 2 9 0 -2.042500 10.785557 2.824371 3 9 0 2.437549 9.519132 0.032414 4 8 0 1.047520 8.397422 4.476814 5 7 0 1.088615 11.135372 5.110548 6 7 0 2.078634 10.843442 5.978911 7 7 0 2.756073 12.416599 4.498249 8 7 0 -0.525811 7.362377 6.471546 9 7 0 3.815711 4.289781 11.927152 10 6 0 3.051727 11.639082 5.571754 11 6 0 1.512251 12.064726 4.232930 12 6 0 -0.149028 10.399698 5.133794 13 6 0 -0.089737 9.166106 4.189696 14 6 0 -1.387742 8.311803 4.361172 15 6 0 -1.367156 7.088611 3.437480 16 6 0 -1.515319 7.866025 5.789411 17 6 0 -2.201022 7.294470 8.052826 18 6 0 -0.885717 7.039712 7.759744 19 6 0 3.020138 4.760557 11.221760 20 6 0 0.115653 6.462885 8.663405 21 6 0 -0.086656 6.433755 10.050951 22 6 0 0.860683 5.874089 10.893467 23 6 0 2.039620 5.337503 10.355802 24 6 0 2.257468 5.370852 8.971703 25 6 0 1.301103 5.929660 8.137431 26 6 0 0.045824 9.650212 2.755024 27 6 0 1.187285 9.343376 2.014956 28 6 0 1.327443 9.829054 0.722524 29 6 0 0.361935 10.624953 0.121473 30 6 0 -0.782147 10.938181 0.849592 31 6 0 -0.919451 10.450143 2.139857 32 1 0 4.009159 11.663263 6.073745 33 1 0 0.888034 12.447566 3.438016 34 1 0 0.883793 7.976149 5.342363 35 1 0 -2.247600 8.940688 4.114304 36 1 0 -2.738617 7.099963 8.970157 37 1 0 -0.983360 6.870276 10.480063 38 1 0 0.701965 5.856553 11.966863 39 1 0 3.172421 4.956768 8.560387 40 1 0 1.461724 5.952143 7.064901 41 1 0 1.964084 8.734169 2.460242 42 1 0 0.507694 10.988521 -0.889984 43 1 0 -1.569454 11.556198 0.430758 44 1 0 -0.968703 11.062320 4.851979 45 1 0 -0.299205 10.072556 6.164123 46 1 0 -0.480907 6.483540 3.640647 47 1 0 -2.257151 6.472971 3.592358 48 1 0 -1.339877 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630256 4.240517 4.789896 0.000000 5 N 5.402642 3.892667 5.497207 2.810636 0.000000 6 N 5.873964 5.190205 6.102741 3.050001 1.348857 7 N 7.592661 5.337459 5.332959 4.367310 2.190176 8 N 2.554329 5.226891 7.409150 2.743290 4.323676 9 N 9.347558 12.624357 13.066378 8.946683 10.038191 10 C 7.160614 5.850450 5.962859 3.965362 2.078519 11 C 6.566332 4.031944 4.998055 3.704669 1.346617 12 C 4.052662 3.011239 5.787041 2.423316 1.439971 13 C 4.016572 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439509 3.829680 15 C 3.745288 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194407 7.176416 2.928044 4.234379 17 C 1.716066 6.288844 9.528508 4.955542 5.850748 18 C 2.542776 6.302968 8.769449 4.044553 5.262192 19 C 8.187576 11.508565 12.173122 7.912794 9.039688 20 C 3.981365 7.578749 9.445943 4.705141 5.949923 21 C 4.703010 8.659501 10.782497 6.017753 6.920553 22 C 6.077383 9.882373 11.564398 6.897503 7.821458 23 C 6.762400 10.152214 11.145254 6.701482 7.876064 24 C 6.290490 9.251943 9.856548 5.552309 7.035939 25 C 4.973135 7.936499 8.936840 4.422021 6.025496 26 C 5.250413 2.378007 3.626311 2.353176 2.973484 27 C 6.422952 3.628575 2.350430 2.641043 3.578222 28 C 7.600882 4.085240 1.343368 4.027732 4.584567 29 C 7.841015 3.621155 2.353497 4.939728 5.067490 30 C 6.915768 2.347666 3.612191 4.791647 4.657723 31 C 5.583106 1.357314 4.071554 3.680218 3.650599 32 H 7.942136 6.924693 6.600373 4.689052 3.120255 33 H 6.760069 3.424451 4.751299 4.184281 2.135287 34 H 4.108086 4.774542 5.743736 0.976449 3.174331 35 H 2.853264 2.260428 6.240757 3.359221 4.115759 36 H 2.453349 7.199921 10.607936 6.017339 6.769698 37 H 4.429221 8.663765 11.308069 6.518868 7.163506 38 H 6.780964 10.743013 12.603881 7.916834 8.661668 39 H 7.116278 9.699075 9.699563 5.747075 7.376909 40 H 4.908822 7.322812 7.945535 3.584571 5.551988 41 H 6.564433 4.515917 2.595127 2.240547 3.681894 42 H 8.880134 4.510113 2.595046 5.983956 6.030374 43 H 7.353757 2.558719 4.512693 5.761683 5.398413 44 H 4.128080 2.311024 6.100179 3.362675 2.074790 45 H 3.458542 3.834239 6.737504 2.732537 2.040991 46 H 4.225564 4.648896 5.545408 2.588089 5.124797 47 H 3.521807 4.385690 6.632684 3.925127 5.936079 48 H 4.644692 3.483510 4.930924 3.323394 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375344 6.341122 0.000000 9 N 9.019395 11.061493 7.619273 0.000000 10 C 1.321260 1.358072 5.647885 9.746127 0.000000 11 C 2.204716 1.319584 5.592600 11.178406 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273619 4.331229 2.941162 9.944812 4.230187 14 C 4.587161 5.834325 2.469415 10.024802 5.678484 15 C 5.694831 6.820096 3.160437 10.332962 6.692416 16 C 4.670913 6.373353 1.303110 8.881513 5.928005 17 C 5.933952 7.965176 2.304645 7.761420 7.254153 18 C 5.140730 7.267111 1.375900 6.858050 6.437776 19 C 8.085504 10.192660 6.473621 1.162818 8.901554 20 C 5.499916 7.730916 2.454549 5.391183 6.706105 21 C 6.380856 8.643381 3.723888 4.831690 7.550369 22 C 7.094415 9.343220 4.867315 3.508665 8.145946 23 C 7.033779 9.216172 5.076317 2.592560 7.976300 24 C 6.240035 8.360799 4.238350 3.511626 7.175041 25 C 5.423008 7.578982 2.857528 4.834713 6.499606 26 C 3.993691 4.247020 4.401532 11.272720 4.574387 27 C 4.331009 4.251181 5.169162 11.432370 4.625713 28 C 5.405819 4.795047 6.524592 12.744361 5.455675 29 C 6.107731 5.300760 7.194158 13.836077 6.161899 30 C 5.873922 5.293148 6.667716 13.713274 6.122799 31 C 4.886874 4.789409 5.334114 12.496518 5.381612 32 H 2.099530 2.149402 6.262732 9.416371 1.081321 33 H 3.232165 2.148167 6.087726 12.132032 3.144527 34 H 3.170837 4.892398 1.907552 8.095981 4.262585 35 H 5.080702 6.104598 3.318465 10.928645 6.122773 36 H 6.794637 8.857551 3.347899 7.720115 8.104370 37 H 6.739601 8.973693 4.064446 5.637740 7.944490 38 H 7.913271 10.150555 5.828676 3.485938 8.936243 39 H 6.520223 8.504316 4.881304 3.491963 7.321189 40 H 5.048244 7.074761 2.508212 5.652096 6.090884 41 H 4.104046 4.282641 4.916497 10.620899 4.393517 42 H 7.047739 6.010629 8.270984 14.835602 6.974911 43 H 6.678217 5.999580 7.427546 14.627642 6.913177 44 H 3.256401 3.979090 4.063093 10.900274 4.124874 45 H 2.506529 4.195760 2.736956 9.142513 3.746151 46 H 5.570231 6.812834 2.964516 9.588518 6.541275 47 H 6.602703 7.828139 3.475385 10.541100 7.667521 48 H 6.034204 6.809737 4.161730 11.278816 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744559 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405359 2.952302 2.506309 1.501619 2.481512 17 C 7.150898 4.730103 4.783755 3.914677 4.694585 18 C 6.590860 4.327567 4.230883 3.663404 4.349268 19 C 10.220976 8.882953 8.861721 8.894291 9.233807 20 C 7.277377 5.294026 5.231028 4.918120 5.468139 21 C 8.253103 6.317518 6.466843 6.131351 6.768051 22 C 9.116538 7.394220 7.528692 7.325895 7.875917 23 C 9.111707 7.595088 7.563941 7.518567 7.907950 24 C 8.235246 6.768314 6.540712 6.572195 6.834927 25 C 7.275214 5.577271 5.290900 5.211969 5.527414 26 C 3.188180 2.501648 1.520204 2.534988 3.004007 27 C 3.525728 3.553688 2.528182 3.633131 3.692250 28 C 4.165974 4.686673 3.803839 4.786862 4.705516 29 C 4.505580 5.043330 4.345421 5.136836 5.146977 30 C 4.240324 4.364079 3.843954 4.426715 4.675317 31 C 3.591798 3.091885 2.557151 3.118659 3.631000 32 H 3.127990 4.446417 5.156198 6.579645 7.535390 33 H 1.080788 2.853931 3.505573 4.809981 5.814145 34 H 4.282787 2.642690 1.921561 2.497053 3.079460 35 H 4.889802 2.751740 2.170915 1.093524 2.159505 36 H 8.072178 5.684356 5.842800 4.953398 5.700135 37 H 8.499238 6.460304 6.755598 6.299392 7.056411 38 H 9.950462 8.249557 8.489067 8.260851 8.862822 39 H 8.485641 7.238718 6.889349 7.048741 7.169148 40 H 6.736935 5.109251 4.582946 4.582314 4.738386 41 H 3.799893 3.793034 2.719515 3.876425 3.841876 42 H 5.330253 6.088012 5.429666 6.191296 6.119748 43 H 4.920571 5.047143 4.693797 5.099733 5.388937 44 H 2.746484 1.091034 2.192448 2.825213 4.236736 45 H 3.313551 1.091400 2.182634 2.745140 4.180793 46 H 5.955931 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768586 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850714 6.218082 5.720988 10.219633 6.713635 27 C 4.871668 7.220423 6.527387 10.446378 7.324445 28 C 6.132547 8.521005 7.886759 11.780868 8.709600 29 C 6.577331 8.975925 8.529582 12.832519 9.505160 30 C 5.863233 8.196122 7.934670 12.657104 9.049309 31 C 4.511316 6.823774 6.573835 11.418087 7.715332 32 H 6.709674 7.846622 6.941155 8.667617 6.993544 33 H 5.682930 7.575826 7.146217 11.145522 7.982335 34 H 2.442892 4.162617 3.138760 7.033585 3.729521 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645710 10.047736 9.610020 13.848980 10.578389 43 H 6.506572 8.755406 8.635981 13.553259 9.826388 44 H 3.375481 5.095167 4.964207 9.808016 6.071046 45 H 2.547180 3.860294 3.476801 8.050781 4.410017 46 H 2.756530 4.804553 4.176141 8.526386 5.058103 47 H 2.705172 4.535833 4.423701 9.433447 5.598734 48 H 3.435112 5.728533 5.400641 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963621 7.864566 6.662472 27 C 8.640951 9.537849 9.292104 8.082238 7.010784 28 C 10.027327 10.922806 10.652759 9.422817 8.377757 29 C 10.787117 11.783688 11.641015 10.465429 9.337204 30 C 10.268328 11.367644 11.388502 10.305489 9.085032 31 C 8.911247 10.036674 10.119137 9.086591 7.831763 32 H 7.742198 8.164384 7.888621 7.145700 6.668326 33 H 8.991488 9.939572 9.986736 9.087185 8.046007 34 H 5.048916 5.935819 5.782124 4.674042 3.489222 35 H 6.796923 8.063653 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595517 7.334651 6.366732 42 H 11.866053 12.850359 12.678663 11.483588 10.378622 43 H 10.999374 12.151551 12.255777 11.218360 9.964479 44 H 7.016475 8.170922 8.492090 7.731307 6.503107 45 H 5.328554 6.429554 6.742477 6.043601 4.859889 46 H 6.422609 7.400992 7.263591 6.095649 4.868614 47 H 6.813664 7.961516 8.092941 7.108714 5.797762 48 H 7.822461 8.914998 8.895401 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460642 6.260311 7.057611 7.125597 33 H 3.000164 3.427922 3.797840 3.820753 3.430407 34 H 3.193588 3.610132 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295807 9.591884 10.016894 9.192565 37 H 8.274267 9.082178 10.454843 11.099901 10.456304 38 H 9.984005 10.556227 11.941824 12.773665 12.313377 39 H 8.093594 8.125623 9.411441 10.547152 10.529590 40 H 5.852823 6.089148 7.434664 8.441320 8.278019 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956229 4.883199 4.933515 4.008655 45 H 3.452445 4.467319 5.684741 6.103758 5.406180 46 H 3.330103 3.688413 4.793541 5.499661 5.265412 47 H 4.012441 4.753057 5.687579 6.012121 5.443941 48 H 2.666548 3.209197 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421708 0.000000 33 H 2.990305 4.159762 0.000000 34 H 4.430393 4.888521 4.860054 0.000000 35 H 2.817955 7.099215 4.752658 3.499155 0.000000 36 H 7.822152 8.645542 8.506118 5.201005 5.216193 37 H 9.076263 8.204487 9.175985 5.577202 6.812326 38 H 10.968141 8.909785 10.780414 6.957712 8.937254 39 H 9.388492 7.201430 9.357840 4.970931 8.063243 40 H 7.082236 6.331565 7.461498 2.719879 5.603259 41 H 3.370755 5.081272 3.987887 3.169896 4.529553 42 H 3.392128 7.823621 4.583127 6.932387 6.068621 43 H 2.137027 7.935722 3.984644 6.554315 4.568291 44 H 2.780790 5.160712 2.713977 3.632722 2.584775 45 H 4.089253 4.593530 3.805505 2.543560 3.046165 46 H 4.263640 7.273939 6.122472 2.643128 3.063190 47 H 4.440393 8.506647 6.753650 3.897126 2.522329 48 H 3.087820 7.768082 5.614743 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195426 8.745230 10.012466 7.276029 5.403233 42 H 11.085206 12.184463 13.844615 11.523555 9.463376 43 H 9.702902 11.103598 13.066255 11.494726 9.198116 44 H 5.982663 7.017747 8.972888 8.257055 6.076011 45 H 4.760343 5.417564 7.242156 6.630653 4.570567 46 H 5.820731 6.868743 8.433159 6.315194 3.972621 47 H 5.435591 7.015759 8.903296 7.514016 5.114670 48 H 6.733539 8.114914 9.912832 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929193 4.489099 0.000000 45 H 4.542300 7.158946 6.056913 1.774706 0.000000 46 H 3.526566 6.465200 6.100835 4.761354 4.391126 47 H 4.920724 6.937287 6.025598 4.930402 4.837824 48 H 3.563345 5.200210 4.599523 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923402215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379662540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000018 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2350 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000235 -0.000002975 -0.000002104 2 9 -0.000000357 -0.000001454 -0.000001027 3 9 0.000002413 0.000002898 0.000001475 4 8 0.000000688 0.000000892 0.000000216 5 7 -0.000001733 0.000000931 0.000000947 6 7 -0.000002222 0.000001038 0.000001656 7 7 -0.000002947 0.000002374 0.000002105 8 7 0.000000360 -0.000000943 -0.000000660 9 7 -0.000000308 0.000001530 0.000001236 10 6 -0.000002955 0.000002186 0.000002286 11 6 -0.000002081 0.000001233 0.000001285 12 6 -0.000001445 -0.000000330 0.000000239 13 6 0.000000398 -0.000000071 -0.000000112 14 6 0.000000749 -0.000001319 -0.000001062 15 6 0.000002435 -0.000001017 -0.000001339 16 6 0.000000237 -0.000001639 -0.000001274 17 6 -0.000000490 -0.000002654 -0.000001800 18 6 -0.000000137 -0.000001542 -0.000001033 19 6 -0.000000329 0.000001117 0.000000802 20 6 -0.000000181 -0.000000823 -0.000000583 21 6 -0.000001011 -0.000001307 -0.000000696 22 6 -0.000001040 -0.000000667 -0.000000210 23 6 -0.000000272 0.000000397 0.000000352 24 6 0.000000529 0.000000868 0.000000469 25 6 0.000000588 0.000000270 0.000000058 26 6 0.000000753 0.000000353 0.000000108 27 6 0.000001373 0.000001436 0.000000683 28 6 0.000001786 0.000001789 0.000000855 29 6 0.000001388 0.000001133 0.000000478 30 6 0.000000736 0.000000021 -0.000000182 31 6 0.000000416 -0.000000309 -0.000000374 32 1 -0.000002988 0.000002950 0.000002870 33 1 -0.000002038 0.000000832 0.000001208 34 1 0.000000489 0.000000477 0.000000278 35 1 0.000000469 -0.000001907 -0.000001433 36 1 -0.000000916 -0.000003298 -0.000002142 37 1 -0.000001617 -0.000002147 -0.000001124 38 1 -0.000001670 -0.000001037 -0.000000332 39 1 0.000001122 0.000001724 0.000000960 40 1 0.000001191 0.000000588 0.000000164 41 1 0.000001628 0.000001977 0.000001038 42 1 0.000001744 0.000001459 0.000000616 43 1 0.000000486 -0.000000560 -0.000000518 44 1 -0.000001693 -0.000000989 -0.000000201 45 1 -0.000001713 -0.000000628 -0.000000039 46 1 0.000002791 -0.000000308 -0.000000918 47 1 0.000002835 -0.000001781 -0.000001987 48 1 0.000002776 -0.000000769 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000057 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 76 DE= 2.86D-11 DEPred=-1.07D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00286 0.00320 0.00440 0.00855 Eigenvalues --- 0.01008 0.01168 0.01354 0.01507 0.01629 Eigenvalues --- 0.01825 0.01911 0.02057 0.02068 0.02092 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02184 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02439 Eigenvalues --- 0.02487 0.02535 0.03229 0.03356 0.04516 Eigenvalues --- 0.04566 0.04780 0.05243 0.05495 0.05533 Eigenvalues --- 0.05662 0.05996 0.06402 0.06589 0.07157 Eigenvalues --- 0.07367 0.08235 0.09073 0.09350 0.12674 Eigenvalues --- 0.14739 0.15487 0.15836 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16116 0.16806 0.18368 Eigenvalues --- 0.19341 0.21025 0.21166 0.22026 0.22172 Eigenvalues --- 0.22892 0.22937 0.23292 0.23520 0.23809 Eigenvalues --- 0.24130 0.24401 0.24744 0.24948 0.24974 Eigenvalues --- 0.25013 0.25133 0.25342 0.25882 0.26850 Eigenvalues --- 0.28498 0.28997 0.29633 0.30377 0.31538 Eigenvalues --- 0.32515 0.32739 0.33496 0.34429 0.34495 Eigenvalues --- 0.34638 0.34736 0.34903 0.35265 0.35330 Eigenvalues --- 0.35360 0.35387 0.35400 0.35439 0.35444 Eigenvalues --- 0.35678 0.35902 0.35985 0.36080 0.36469 Eigenvalues --- 0.39338 0.41098 0.41394 0.41822 0.42319 Eigenvalues --- 0.42932 0.44079 0.45386 0.46244 0.46533 Eigenvalues --- 0.46718 0.46920 0.47026 0.47243 0.47724 Eigenvalues --- 0.47856 0.47975 0.48690 0.51128 0.51637 Eigenvalues --- 0.52622 0.53178 0.54306 0.55571 0.58965 Eigenvalues --- 0.63888 0.65169 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.80795537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26174379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00002 0.00002 0.90993 D31 3.03477 0.00000 0.00000 0.00002 0.00002 3.03478 D32 -1.13512 0.00000 0.00000 0.00002 0.00002 -1.13510 D33 3.03615 -0.00000 0.00000 0.00002 0.00002 3.03616 D34 -1.12218 -0.00000 0.00000 0.00002 0.00002 -1.12217 D35 0.99112 0.00000 0.00000 0.00002 0.00002 0.99113 D36 -1.14824 -0.00000 0.00000 0.00002 0.00002 -1.14823 D37 0.97661 0.00000 0.00000 0.00002 0.00002 0.97663 D38 3.08991 0.00000 0.00000 0.00002 0.00002 3.08993 D39 -1.02860 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.008436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972916 6.691895 2 9 0 -2.042500 10.785546 2.824365 3 9 0 2.437567 9.519140 0.032427 4 8 0 1.047527 8.397426 4.476820 5 7 0 1.088604 11.135389 5.110535 6 7 0 2.078639 10.843471 5.978885 7 7 0 2.756033 12.416645 4.498218 8 7 0 -0.525809 7.362368 6.471548 9 7 0 3.815692 4.289728 11.927147 10 6 0 3.051713 11.639128 5.571717 11 6 0 1.512214 12.064751 4.232914 12 6 0 -0.149028 10.399698 5.133797 13 6 0 -0.089731 9.166105 4.189701 14 6 0 -1.387735 8.311798 4.361175 15 6 0 -1.367141 7.088603 3.437488 16 6 0 -1.515314 7.866027 5.789416 17 6 0 -2.201012 7.294501 8.052839 18 6 0 -0.885713 7.039718 7.759750 19 6 0 3.020123 4.760515 11.221757 20 6 0 0.115653 6.462880 8.663410 21 6 0 -0.086649 6.433761 10.050957 22 6 0 0.860685 5.874084 10.893470 23 6 0 2.039610 5.337474 10.355801 24 6 0 2.257450 5.370810 8.971701 25 6 0 1.301090 5.929631 8.137431 26 6 0 0.045831 9.650211 2.755028 27 6 0 1.187296 9.343379 2.014965 28 6 0 1.327456 9.829057 0.722532 29 6 0 0.361946 10.624950 0.121477 30 6 0 -0.782141 10.938173 0.849591 31 6 0 -0.919446 10.450136 2.139856 32 1 0 4.009151 11.663324 6.073695 33 1 0 0.887980 12.447584 3.438009 34 1 0 0.883798 7.976148 5.342366 35 1 0 -2.247594 8.940679 4.114302 36 1 0 -2.738605 7.100010 8.970174 37 1 0 -0.983343 6.870300 10.480071 38 1 0 0.701974 5.856556 11.966868 39 1 0 3.172393 4.956708 8.560382 40 1 0 1.461704 5.952104 7.064901 41 1 0 1.964096 8.734177 2.460254 42 1 0 0.507707 10.988517 -0.889980 43 1 0 -1.569449 11.556185 0.430753 44 1 0 -0.968715 11.062309 4.851990 45 1 0 -0.299190 10.072557 6.164128 46 1 0 -0.480891 6.483534 3.640661 47 1 0 -2.257135 6.472962 3.592363 48 1 0 -1.339857 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789894 0.000000 5 N 5.402620 3.892657 5.497194 2.810644 0.000000 6 N 5.873958 5.190196 6.102708 3.050004 1.348857 7 N 7.592639 5.337432 5.332939 4.367330 2.190175 8 N 2.554329 5.226895 7.409152 2.743296 4.323699 9 N 9.347558 12.624369 13.066382 8.946691 10.038241 10 C 7.160604 5.850431 5.962823 3.965374 2.078518 11 C 6.566302 4.031918 4.998051 3.704686 1.346617 12 C 4.052634 3.011243 5.787040 2.423315 1.439971 13 C 4.016561 2.880978 4.877991 1.402378 2.472749 14 C 2.852113 2.984951 5.901582 2.439510 3.829682 15 C 3.745304 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194406 7.176417 2.928045 4.234383 17 C 1.716066 6.288836 9.528507 4.955538 5.850739 18 C 2.542776 6.302968 8.769450 4.044554 5.262204 19 C 8.187576 11.508576 12.173126 7.912801 9.039735 20 C 3.981365 7.578753 9.445945 4.705145 5.949949 21 C 4.703010 8.659504 10.782494 6.017752 6.920570 22 C 6.077384 9.882378 11.564396 6.897504 7.821484 23 C 6.762400 10.152223 11.145257 6.701489 7.876106 24 C 6.290490 9.251955 9.856557 5.552321 7.035991 25 C 4.973135 7.936509 8.936847 4.422033 6.025543 26 C 5.250405 2.378007 3.626311 2.353176 2.973473 27 C 6.422947 3.628575 2.350430 2.641041 3.578211 28 C 7.600878 4.085240 1.343368 4.027730 4.584553 29 C 7.841010 3.621154 2.353497 4.939727 5.067473 30 C 6.915759 2.347666 3.612191 4.791646 4.657706 31 C 5.583096 1.357314 4.071554 3.680218 3.650585 32 H 7.942134 6.924675 6.600328 4.689063 3.120254 33 H 6.760029 3.424419 4.751315 4.184300 2.135286 34 H 4.108081 4.774544 5.743734 0.976449 3.174350 35 H 2.853261 2.260428 6.240757 3.359221 4.115756 36 H 2.453349 7.199910 10.607934 6.017335 6.769685 37 H 4.429221 8.663764 11.308061 6.518863 7.163510 38 H 6.780964 10.743017 12.603875 7.916832 8.661689 39 H 7.116277 9.699090 9.699576 5.747092 7.376972 40 H 4.908822 7.322824 7.945548 3.584592 5.552044 41 H 6.564430 4.515917 2.595127 2.240545 3.681887 42 H 8.880129 4.510113 2.595046 5.983955 6.030357 43 H 7.353747 2.558719 4.512692 5.761683 5.398396 44 H 4.128034 2.311033 6.100190 3.362675 2.074789 45 H 3.458523 3.834253 6.737497 2.732530 2.040991 46 H 4.225579 4.648899 5.545417 2.588089 5.124802 47 H 3.521833 4.385689 6.632689 3.925127 5.936080 48 H 4.644706 3.483513 4.930927 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375379 6.341154 0.000000 9 N 9.019464 11.061584 7.619272 0.000000 10 C 1.321260 1.358072 5.647923 9.746222 0.000000 11 C 2.204717 1.319584 5.592623 11.178471 2.084132 12 C 2.423553 3.593246 3.340197 9.959937 3.460159 13 C 3.273617 4.331231 2.941166 9.944821 4.230187 14 C 4.587167 5.834326 2.469414 10.024800 5.678489 15 C 5.694834 6.820098 3.160428 10.332945 6.692420 16 C 4.670928 6.373360 1.303110 8.881513 5.928020 17 C 5.933961 7.965173 2.304645 7.761420 7.254162 18 C 5.140759 7.267135 1.375899 6.858050 6.437809 19 C 8.085571 10.192745 6.473620 1.162818 8.901644 20 C 5.499961 7.730960 2.454549 5.391183 6.706158 21 C 6.380892 8.643416 3.723888 4.831690 7.550414 22 C 7.094461 9.343270 4.867315 3.508666 8.146005 23 C 7.033841 9.216247 5.076317 2.592560 7.976381 24 C 6.240108 8.360887 4.238349 3.511626 7.175135 25 C 5.423074 7.579055 2.857528 4.834713 6.499687 26 C 3.993674 4.247006 4.401536 11.272728 4.574369 27 C 4.330985 4.251169 5.169166 11.432376 4.625689 28 C 5.405790 4.795023 6.524595 12.744367 5.455641 29 C 6.107701 5.300725 7.194161 13.836085 6.161860 30 C 5.873899 5.293111 6.667720 13.713283 6.122764 31 C 4.886857 4.789381 5.334118 12.496528 5.381587 32 H 2.099530 2.149401 6.262777 9.416488 1.081321 33 H 3.232166 2.148167 6.087740 12.132088 3.144527 34 H 3.170858 4.892429 1.907556 8.095988 4.262614 35 H 5.080707 6.104589 3.318466 10.928647 6.122772 36 H 6.794642 8.857542 3.347899 7.720115 8.104375 37 H 6.739622 8.973709 4.064447 5.637740 7.944516 38 H 7.913309 10.150598 5.828676 3.485938 8.936295 39 H 6.520307 8.504422 4.881304 3.491962 7.321299 40 H 5.048318 7.074845 2.508211 5.652096 6.090974 41 H 4.104023 4.282642 4.916500 10.620904 4.393501 42 H 7.047707 6.010591 8.270986 14.835609 6.974869 43 H 6.678194 5.999538 7.427549 14.627652 6.913142 44 H 3.256401 3.979086 4.063089 10.900287 4.124872 45 H 2.506531 4.195760 2.736966 9.142524 3.746151 46 H 5.570237 6.812847 2.964505 9.588496 6.541285 47 H 6.602710 7.828141 3.475376 10.541079 7.667528 48 H 6.034199 6.809732 4.161722 11.278798 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150886 4.730084 4.783749 3.914677 4.694593 18 C 6.590872 4.327563 4.230883 3.663404 4.349266 19 C 10.221036 8.882970 8.861729 8.894290 9.233792 20 C 7.277406 5.294031 5.231031 4.918119 5.468132 21 C 8.253123 6.317516 6.466842 6.131351 6.768046 22 C 9.116571 7.394224 7.528693 7.325894 7.875908 23 C 9.111759 7.595102 7.563948 7.518566 7.907936 24 C 8.235310 6.768335 6.540723 6.572194 6.834909 25 C 7.275268 5.577290 5.290910 5.211968 5.527399 26 C 3.188171 2.501648 1.520204 2.534989 3.004011 27 C 3.525725 3.553686 2.528182 3.633132 3.692254 28 C 4.165963 4.686672 3.803838 4.786864 4.705521 29 C 4.505559 5.043331 4.345421 5.136837 5.146982 30 C 4.240297 4.364081 3.843954 4.426716 4.675321 31 C 3.591775 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579653 7.535395 33 H 1.080788 2.853930 3.505576 4.809973 5.814142 34 H 4.282811 2.642693 1.921561 2.497050 3.079452 35 H 4.889791 2.751742 2.170915 1.093524 2.159505 36 H 8.072159 5.684333 5.842792 4.953398 5.700146 37 H 8.499241 6.460293 6.755593 6.299392 7.056411 38 H 9.950488 8.249558 8.489066 8.260850 8.862815 39 H 8.485721 7.238748 6.889364 7.048740 7.169127 40 H 6.736999 5.109277 4.582961 4.582313 4.738367 41 H 3.799901 3.793031 2.719514 3.876426 3.841880 42 H 5.330231 6.088013 5.429666 6.191297 6.119752 43 H 4.920540 5.047146 4.693797 5.099734 5.388940 44 H 2.746480 1.091034 2.192448 2.825206 4.236732 45 H 3.313550 1.091400 2.182634 2.745148 4.180797 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768581 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720988 10.219640 6.713638 27 C 4.871669 7.220420 6.527388 10.446383 7.324447 28 C 6.132548 8.521002 7.886760 11.780873 8.709602 29 C 6.577332 8.975921 8.529582 12.832526 9.505162 30 C 5.863232 8.196117 7.934670 12.657112 9.049312 31 C 4.511315 6.823768 6.573834 11.418096 7.715335 32 H 6.709694 7.846640 6.941197 8.667727 6.993609 33 H 5.682922 7.575803 7.146219 11.145573 7.982355 34 H 2.442892 4.162615 3.138761 7.033592 3.729525 35 H 2.120641 4.268975 4.331012 9.784607 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678281 6.859641 42 H 7.645711 10.047733 9.610020 13.848987 10.578391 43 H 6.506571 8.755400 8.635981 13.553268 9.826391 44 H 3.375464 5.095132 4.964192 9.808025 6.071040 45 H 2.547183 3.860278 3.476799 8.050791 4.410019 46 H 2.756531 4.804560 4.176137 8.526365 5.058092 47 H 2.705174 4.535848 4.423701 9.433428 5.598726 48 H 3.435112 5.728540 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008739 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388509 10.305499 9.085040 31 C 8.911247 10.036677 10.119144 9.086602 7.831772 32 H 7.742255 8.164458 7.888720 7.145812 6.668421 33 H 8.991498 9.939595 9.986779 9.087240 8.046051 34 H 5.048916 5.935820 5.782130 4.674053 3.489234 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973115 8.595520 7.334660 6.366741 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999375 12.151555 12.255785 11.218370 9.964487 44 H 7.016463 8.170916 8.492096 7.731321 6.503116 45 H 5.328550 6.429554 6.742486 6.043616 4.859903 46 H 6.422600 7.400979 7.263572 6.095626 4.868594 47 H 6.813661 7.961509 8.092925 7.108692 5.797742 48 H 7.822456 8.914990 8.895387 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547439 5.460614 6.260269 7.057566 7.125559 33 H 3.000162 3.427934 3.797847 3.820746 3.430384 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556223 11.941821 12.773664 12.313377 39 H 8.093609 8.125638 9.411454 10.547166 10.529604 40 H 5.852837 6.089163 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724073 3.956238 4.883210 4.933528 4.008668 45 H 3.452446 4.467315 5.684738 6.103759 5.406185 46 H 3.330109 3.688422 4.793550 5.499669 5.265418 47 H 4.012443 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973683 4.293694 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421681 0.000000 33 H 2.990283 4.159761 0.000000 34 H 4.430393 4.888552 4.860076 0.000000 35 H 2.817955 7.099217 4.752639 3.499154 0.000000 36 H 7.822143 8.645556 8.506087 5.201001 5.216191 37 H 9.076260 8.204525 9.175979 5.577197 6.812329 38 H 10.968142 8.909851 10.780430 6.957711 8.937256 39 H 9.388506 7.201560 9.357909 4.970946 8.063244 40 H 7.082248 6.331667 7.461552 2.719900 5.603259 41 H 3.370755 5.081251 3.987909 3.169893 4.529553 42 H 3.392128 7.823571 4.583119 6.932385 6.068621 43 H 2.137027 7.935683 3.984613 6.554314 4.568291 44 H 2.780801 5.160711 2.713972 3.632721 2.584768 45 H 4.089260 4.593531 3.805503 2.543558 3.046180 46 H 4.263646 7.273950 6.122480 2.643118 3.063190 47 H 4.440394 8.506657 6.753642 3.897120 2.522328 48 H 3.087824 7.768076 5.614738 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745222 10.012460 7.276044 5.403249 42 H 11.085201 12.184458 13.844613 11.523568 9.463388 43 H 9.702893 11.103596 13.066257 11.494739 9.198127 44 H 5.982622 7.017724 8.972878 8.257076 6.076027 45 H 4.760323 5.417553 7.242152 6.630673 4.570588 46 H 5.820741 6.868739 8.433148 6.315167 3.972595 47 H 5.435610 7.015764 8.903292 7.513988 5.114643 48 H 6.733549 8.114914 9.912825 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443195 5.929207 4.489113 0.000000 45 H 4.542291 7.158947 6.056922 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761351 4.391125 47 H 4.920728 6.937290 6.025600 4.930395 4.837831 48 H 3.563346 5.200215 4.599528 4.427169 4.739131 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4919926069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376186084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000017 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2770 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000324 -0.000003148 -0.000002139 2 9 -0.000000287 -0.000001436 -0.000000866 3 9 0.000002396 0.000002885 0.000001483 4 8 0.000000716 0.000000724 0.000000534 5 7 -0.000002146 0.000000397 0.000001087 6 7 -0.000002339 0.000001619 0.000001367 7 7 -0.000002453 0.000002101 0.000002402 8 7 0.000000412 -0.000000930 -0.000000838 9 7 -0.000000330 0.000001596 0.000001212 10 6 -0.000002432 0.000002348 0.000002256 11 6 -0.000002320 0.000001326 0.000001560 12 6 -0.000001302 -0.000000265 -0.000000008 13 6 0.000000095 -0.000000142 -0.000000122 14 6 0.000000858 -0.000001107 -0.000001135 15 6 0.000002401 -0.000001034 -0.000001312 16 6 0.000000450 -0.000001547 -0.000001196 17 6 -0.000000539 -0.000002656 -0.000001740 18 6 -0.000000148 -0.000001469 -0.000001051 19 6 -0.000000322 0.000001043 0.000000808 20 6 -0.000000216 -0.000000870 -0.000000548 21 6 -0.000000999 -0.000001292 -0.000000654 22 6 -0.000001051 -0.000000701 -0.000000229 23 6 -0.000000237 0.000000410 0.000000381 24 6 0.000000567 0.000000884 0.000000527 25 6 0.000000547 0.000000240 0.000000020 26 6 0.000000579 0.000000311 0.000000024 27 6 0.000001362 0.000001436 0.000000684 28 6 0.000001787 0.000001818 0.000000828 29 6 0.000001455 0.000001127 0.000000464 30 6 0.000000737 0.000000031 -0.000000176 31 6 0.000000378 -0.000000447 -0.000000341 32 1 -0.000003020 0.000002944 0.000002839 33 1 -0.000002115 0.000000910 0.000001087 34 1 0.000000563 0.000000477 0.000000217 35 1 0.000000449 -0.000001875 -0.000001479 36 1 -0.000000915 -0.000003300 -0.000002135 37 1 -0.000001630 -0.000002145 -0.000001146 38 1 -0.000001667 -0.000001044 -0.000000339 39 1 0.000001132 0.000001749 0.000000961 40 1 0.000001197 0.000000630 0.000000126 41 1 0.000001621 0.000001990 0.000001004 42 1 0.000001748 0.000001464 0.000000605 43 1 0.000000472 -0.000000547 -0.000000509 44 1 -0.000001822 -0.000000958 -0.000000313 45 1 -0.000001742 -0.000000728 -0.000000093 46 1 0.000002808 -0.000000302 -0.000000907 47 1 0.000002844 -0.000001772 -0.000001971 48 1 0.000002782 -0.000000747 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001412 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 0.000000054 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 77 DE= -5.46D-11 DEPred=-1.01D-11 R= 5.41D+00 Trust test= 5.41D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00270 0.00325 0.00441 0.00855 Eigenvalues --- 0.01008 0.01183 0.01354 0.01495 0.01629 Eigenvalues --- 0.01825 0.01911 0.02057 0.02068 0.02088 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02436 Eigenvalues --- 0.02487 0.02537 0.03221 0.03361 0.04514 Eigenvalues --- 0.04549 0.04778 0.05245 0.05497 0.05530 Eigenvalues --- 0.05662 0.06004 0.06393 0.06577 0.07144 Eigenvalues --- 0.07363 0.08235 0.09061 0.09363 0.12672 Eigenvalues --- 0.14748 0.15479 0.15831 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16114 0.16834 0.18360 Eigenvalues --- 0.19344 0.21023 0.21158 0.22026 0.22175 Eigenvalues --- 0.22881 0.22938 0.23294 0.23530 0.23809 Eigenvalues --- 0.24107 0.24345 0.24739 0.24942 0.24975 Eigenvalues --- 0.25014 0.25134 0.25352 0.25882 0.26904 Eigenvalues --- 0.28500 0.28995 0.29660 0.30387 0.31439 Eigenvalues --- 0.32506 0.32741 0.33487 0.34427 0.34495 Eigenvalues --- 0.34629 0.34732 0.34896 0.35264 0.35332 Eigenvalues --- 0.35360 0.35387 0.35400 0.35438 0.35444 Eigenvalues --- 0.35676 0.35903 0.35986 0.36062 0.36467 Eigenvalues --- 0.39282 0.41120 0.41424 0.41822 0.42318 Eigenvalues --- 0.42940 0.44097 0.45386 0.46226 0.46524 Eigenvalues --- 0.46711 0.46919 0.47029 0.47237 0.47720 Eigenvalues --- 0.47872 0.47977 0.48690 0.51089 0.51685 Eigenvalues --- 0.52620 0.53154 0.54295 0.55557 0.58954 Eigenvalues --- 0.63876 0.64895 1.26102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.70134966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51310810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00002 -0.00002 0.90991 D31 3.03478 -0.00000 0.00000 -0.00002 -0.00002 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00002 -0.00002 -1.13512 D33 3.03616 0.00000 0.00000 -0.00002 -0.00002 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00002 -0.00002 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00002 -0.00002 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00002 -0.00002 0.97661 D38 3.08993 -0.00000 0.00000 -0.00002 -0.00002 3.08991 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.029815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972881 6.691882 2 9 0 -2.042500 10.785557 2.824371 3 9 0 2.437550 9.519132 0.032415 4 8 0 1.047520 8.397422 4.476814 5 7 0 1.088615 11.135372 5.110547 6 7 0 2.078634 10.843443 5.978911 7 7 0 2.756073 12.416600 4.498248 8 7 0 -0.525811 7.362377 6.471546 9 7 0 3.815711 4.289780 11.927152 10 6 0 3.051726 11.639082 5.571753 11 6 0 1.512251 12.064726 4.232930 12 6 0 -0.149028 10.399698 5.133794 13 6 0 -0.089736 9.166106 4.189697 14 6 0 -1.387742 8.311803 4.361172 15 6 0 -1.367156 7.088611 3.437480 16 6 0 -1.515319 7.866025 5.789411 17 6 0 -2.201022 7.294470 8.052826 18 6 0 -0.885717 7.039712 7.759744 19 6 0 3.020138 4.760556 11.221760 20 6 0 0.115653 6.462885 8.663405 21 6 0 -0.086656 6.433755 10.050951 22 6 0 0.860683 5.874089 10.893467 23 6 0 2.039620 5.337503 10.355802 24 6 0 2.257468 5.370851 8.971703 25 6 0 1.301103 5.929660 8.137431 26 6 0 0.045824 9.650212 2.755024 27 6 0 1.187285 9.343376 2.014956 28 6 0 1.327444 9.829054 0.722524 29 6 0 0.361935 10.624953 0.121473 30 6 0 -0.782147 10.938181 0.849592 31 6 0 -0.919451 10.450143 2.139857 32 1 0 4.009159 11.663264 6.073744 33 1 0 0.888034 12.447566 3.438016 34 1 0 0.883794 7.976149 5.342363 35 1 0 -2.247600 8.940688 4.114304 36 1 0 -2.738617 7.099964 8.970157 37 1 0 -0.983360 6.870277 10.480063 38 1 0 0.701966 5.856553 11.966863 39 1 0 3.172420 4.956767 8.560387 40 1 0 1.461723 5.952142 7.064901 41 1 0 1.964084 8.734169 2.460242 42 1 0 0.507694 10.988521 -0.889984 43 1 0 -1.569454 11.556198 0.430758 44 1 0 -0.968703 11.062320 4.851979 45 1 0 -0.299205 10.072556 6.164123 46 1 0 -0.480906 6.483540 3.640647 47 1 0 -2.257151 6.472971 3.592358 48 1 0 -1.339876 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630256 4.240517 4.789896 0.000000 5 N 5.402641 3.892667 5.497207 2.810637 0.000000 6 N 5.873964 5.190205 6.102740 3.050001 1.348857 7 N 7.592661 5.337459 5.332958 4.367311 2.190176 8 N 2.554329 5.226891 7.409150 2.743291 4.323676 9 N 9.347558 12.624357 13.066378 8.946683 10.038192 10 C 7.160614 5.850450 5.962858 3.965362 2.078519 11 C 6.566331 4.031943 4.998055 3.704669 1.346617 12 C 4.052661 3.011239 5.787041 2.423316 1.439971 13 C 4.016572 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439509 3.829680 15 C 3.745288 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194407 7.176416 2.928044 4.234379 17 C 1.716066 6.288844 9.528508 4.955542 5.850748 18 C 2.542776 6.302968 8.769449 4.044553 5.262192 19 C 8.187576 11.508566 12.173122 7.912794 9.039689 20 C 3.981365 7.578749 9.445943 4.705141 5.949924 21 C 4.703010 8.659501 10.782497 6.017753 6.920553 22 C 6.077383 9.882373 11.564398 6.897503 7.821458 23 C 6.762400 10.152214 11.145254 6.701482 7.876065 24 C 6.290490 9.251944 9.856549 5.552309 7.035940 25 C 4.973135 7.936500 8.936840 4.422021 6.025497 26 C 5.250413 2.378007 3.626311 2.353176 2.973483 27 C 6.422952 3.628575 2.350430 2.641042 3.578222 28 C 7.600882 4.085240 1.343368 4.027732 4.584567 29 C 7.841015 3.621155 2.353497 4.939728 5.067490 30 C 6.915768 2.347666 3.612191 4.791647 4.657722 31 C 5.583106 1.357314 4.071554 3.680218 3.650599 32 H 7.942136 6.924693 6.600373 4.689053 3.120255 33 H 6.760069 3.424451 4.751299 4.184281 2.135287 34 H 4.108086 4.774542 5.743736 0.976449 3.174332 35 H 2.853264 2.260428 6.240757 3.359221 4.115759 36 H 2.453349 7.199921 10.607936 6.017339 6.769698 37 H 4.429221 8.663765 11.308068 6.518868 7.163506 38 H 6.780964 10.743014 12.603881 7.916834 8.661669 39 H 7.116278 9.699076 9.699563 5.747075 7.376910 40 H 4.908822 7.322813 7.945535 3.584572 5.551989 41 H 6.564433 4.515917 2.595127 2.240547 3.681893 42 H 8.880134 4.510113 2.595046 5.983956 6.030374 43 H 7.353756 2.558719 4.512693 5.761683 5.398412 44 H 4.128079 2.311024 6.100179 3.362675 2.074790 45 H 3.458541 3.834239 6.737503 2.732537 2.040991 46 H 4.225564 4.648896 5.545408 2.588090 5.124797 47 H 3.521807 4.385690 6.632684 3.925127 5.936079 48 H 4.644692 3.483510 4.930924 3.323394 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375344 6.341122 0.000000 9 N 9.019396 11.061494 7.619273 0.000000 10 C 1.321260 1.358072 5.647885 9.746128 0.000000 11 C 2.204717 1.319584 5.592600 11.178407 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273619 4.331229 2.941162 9.944812 4.230187 14 C 4.587161 5.834325 2.469415 10.024802 5.678484 15 C 5.694831 6.820096 3.160437 10.332962 6.692416 16 C 4.670913 6.373353 1.303110 8.881513 5.928005 17 C 5.933952 7.965176 2.304645 7.761420 7.254154 18 C 5.140731 7.267112 1.375900 6.858050 6.437777 19 C 8.085506 10.192662 6.473621 1.162818 8.901556 20 C 5.499917 7.730917 2.454549 5.391183 6.706106 21 C 6.380857 8.643382 3.723888 4.831690 7.550370 22 C 7.094416 9.343221 4.867315 3.508665 8.145947 23 C 7.033780 9.216174 5.076317 2.592560 7.976301 24 C 6.240036 8.360801 4.238350 3.511626 7.175042 25 C 5.423009 7.578983 2.857528 4.834713 6.499607 26 C 3.993691 4.247020 4.401533 11.272720 4.574387 27 C 4.331009 4.251181 5.169162 11.432370 4.625712 28 C 5.405819 4.795046 6.524592 12.744361 5.455674 29 C 6.107730 5.300759 7.194158 13.836078 6.161898 30 C 5.873922 5.293148 6.667716 13.713274 6.122798 31 C 4.886874 4.789409 5.334114 12.496519 5.381612 32 H 2.099530 2.149402 6.262733 9.416373 1.081321 33 H 3.232165 2.148167 6.087726 12.132033 3.144527 34 H 3.170838 4.892398 1.907552 8.095981 4.262585 35 H 5.080702 6.104598 3.318465 10.928645 6.122773 36 H 6.794637 8.857551 3.347899 7.720115 8.104371 37 H 6.739601 8.973693 4.064446 5.637740 7.944491 38 H 7.913271 10.150556 5.828676 3.485938 8.936244 39 H 6.520225 8.504318 4.881304 3.491963 7.321191 40 H 5.048245 7.074763 2.508212 5.652096 6.090886 41 H 4.104045 4.282641 4.916497 10.620899 4.393517 42 H 7.047739 6.010629 8.270984 14.835602 6.974911 43 H 6.678216 5.999579 7.427546 14.627642 6.913177 44 H 3.256401 3.979090 4.063092 10.900275 4.124874 45 H 2.506529 4.195760 2.736956 9.142513 3.746151 46 H 5.570231 6.812834 2.964516 9.588518 6.541275 47 H 6.602703 7.828139 3.475385 10.541099 7.667521 48 H 6.034204 6.809737 4.161730 11.278815 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744559 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405359 2.952302 2.506309 1.501619 2.481512 17 C 7.150898 4.730103 4.783755 3.914677 4.694585 18 C 6.590860 4.327567 4.230883 3.663404 4.349268 19 C 10.220977 8.882954 8.861721 8.894291 9.233807 20 C 7.277377 5.294026 5.231028 4.918120 5.468139 21 C 8.253103 6.317518 6.466843 6.131351 6.768051 22 C 9.116539 7.394220 7.528692 7.325895 7.875916 23 C 9.111707 7.595088 7.563941 7.518567 7.907950 24 C 8.235247 6.768314 6.540712 6.572195 6.834926 25 C 7.275215 5.577272 5.290900 5.211969 5.527414 26 C 3.188180 2.501648 1.520204 2.534988 3.004007 27 C 3.525728 3.553688 2.528182 3.633131 3.692250 28 C 4.165973 4.686673 3.803839 4.786862 4.705516 29 C 4.505579 5.043330 4.345421 5.136836 5.146977 30 C 4.240323 4.364079 3.843954 4.426715 4.675317 31 C 3.591797 3.091885 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156198 6.579645 7.535390 33 H 1.080788 2.853931 3.505573 4.809980 5.814145 34 H 4.282787 2.642690 1.921561 2.497053 3.079460 35 H 4.889802 2.751740 2.170915 1.093524 2.159505 36 H 8.072178 5.684356 5.842800 4.953398 5.700135 37 H 8.499238 6.460303 6.755598 6.299392 7.056411 38 H 9.950463 8.249558 8.489067 8.260851 8.862821 39 H 8.485643 7.238719 6.889349 7.048741 7.169148 40 H 6.736936 5.109252 4.582946 4.582314 4.738386 41 H 3.799893 3.793034 2.719515 3.876425 3.841877 42 H 5.330253 6.088012 5.429666 6.191296 6.119748 43 H 4.920571 5.047143 4.693797 5.099733 5.388937 44 H 2.746484 1.091034 2.192448 2.825213 4.236736 45 H 3.313551 1.091400 2.182634 2.745140 4.180793 46 H 5.955931 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768586 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850714 6.218082 5.720988 10.219633 6.713636 27 C 4.871668 7.220423 6.527387 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577331 8.975924 8.529582 12.832520 9.505160 30 C 5.863233 8.196122 7.934670 12.657104 9.049309 31 C 4.511316 6.823774 6.573835 11.418087 7.715332 32 H 6.709675 7.846622 6.941156 8.667619 6.993545 33 H 5.682930 7.575826 7.146217 11.145522 7.982335 34 H 2.442892 4.162617 3.138760 7.033585 3.729521 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645710 10.047736 9.610020 13.848981 10.578390 43 H 6.506572 8.755406 8.635981 13.553259 9.826388 44 H 3.375481 5.095166 4.964207 9.808016 6.071046 45 H 2.547180 3.860294 3.476801 8.050781 4.410017 46 H 2.756530 4.804553 4.176141 8.526386 5.058103 47 H 2.705172 4.535834 4.423701 9.433447 5.598734 48 H 3.435112 5.728533 5.400641 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963621 7.864566 6.662472 27 C 8.640951 9.537849 9.292104 8.082238 7.010785 28 C 10.027327 10.922806 10.652759 9.422817 8.377757 29 C 10.787117 11.783688 11.641015 10.465429 9.337204 30 C 10.268328 11.367644 11.388502 10.305490 9.085032 31 C 8.911247 10.036674 10.119137 9.086591 7.831763 32 H 7.742199 8.164385 7.888622 7.145702 6.668327 33 H 8.991488 9.939573 9.986737 9.087186 8.046007 34 H 5.048916 5.935819 5.782124 4.674042 3.489222 35 H 6.796923 8.063653 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595517 7.334651 6.366733 42 H 11.866053 12.850359 12.678663 11.483588 10.378622 43 H 10.999374 12.151552 12.255777 11.218360 9.964479 44 H 7.016475 8.170922 8.492090 7.731308 6.503108 45 H 5.328554 6.429554 6.742478 6.043601 4.859889 46 H 6.422609 7.400992 7.263591 6.095648 4.868614 47 H 6.813664 7.961516 8.092941 7.108713 5.797762 48 H 7.822461 8.914998 8.895400 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460642 6.260310 7.057610 7.125596 33 H 3.000164 3.427922 3.797839 3.820753 3.430406 34 H 3.193588 3.610132 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295807 9.591884 10.016894 9.192565 37 H 8.274267 9.082177 10.454843 11.099900 10.456304 38 H 9.984005 10.556227 11.941824 12.773665 12.313377 39 H 8.093594 8.125624 9.411441 10.547152 10.529590 40 H 5.852823 6.089148 7.434664 8.441320 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956229 4.883199 4.933515 4.008655 45 H 3.452445 4.467319 5.684741 6.103758 5.406180 46 H 3.330103 3.688414 4.793541 5.499661 5.265412 47 H 4.012441 4.753058 5.687579 6.012121 5.443941 48 H 2.666548 3.209197 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421708 0.000000 33 H 2.990304 4.159762 0.000000 34 H 4.430393 4.888522 4.860054 0.000000 35 H 2.817955 7.099215 4.752658 3.499155 0.000000 36 H 7.822152 8.645542 8.506117 5.201005 5.216193 37 H 9.076263 8.204488 9.175985 5.577201 6.812326 38 H 10.968141 8.909786 10.780414 6.957712 8.937254 39 H 9.388492 7.201432 9.357841 4.970931 8.063243 40 H 7.082236 6.331567 7.461498 2.719880 5.603259 41 H 3.370755 5.081272 3.987887 3.169896 4.529553 42 H 3.392128 7.823621 4.583127 6.932387 6.068621 43 H 2.137027 7.935722 3.984643 6.554315 4.568291 44 H 2.780790 5.160712 2.713977 3.632722 2.584775 45 H 4.089253 4.593530 3.805505 2.543560 3.046166 46 H 4.263640 7.273939 6.122472 2.643128 3.063190 47 H 4.440393 8.506648 6.753650 3.897126 2.522329 48 H 3.087820 7.768082 5.614743 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195426 8.745230 10.012465 7.276030 5.403233 42 H 11.085206 12.184463 13.844615 11.523556 9.463376 43 H 9.702902 11.103598 13.066255 11.494726 9.198116 44 H 5.982662 7.017747 8.972888 8.257055 6.076011 45 H 4.760343 5.417564 7.242156 6.630653 4.570567 46 H 5.820731 6.868743 8.433159 6.315194 3.972620 47 H 5.435591 7.015759 8.903296 7.514015 5.114670 48 H 6.733539 8.114914 9.912832 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929193 4.489100 0.000000 45 H 4.542300 7.158946 6.056913 1.774706 0.000000 46 H 3.526566 6.465200 6.100835 4.761354 4.391126 47 H 4.920724 6.937287 6.025598 4.930402 4.837824 48 H 3.563345 5.200210 4.599523 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923281902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379542221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000017 -0.000009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3495 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2234 196. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000235 -0.000002983 -0.000002105 2 9 -0.000000355 -0.000001454 -0.000001024 3 9 0.000002412 0.000002898 0.000001475 4 8 0.000000686 0.000000893 0.000000223 5 7 -0.000001739 0.000000914 0.000000945 6 7 -0.000002227 0.000001055 0.000001653 7 7 -0.000002937 0.000002369 0.000002108 8 7 0.000000358 -0.000000951 -0.000000668 9 7 -0.000000310 0.000001532 0.000001234 10 6 -0.000002943 0.000002188 0.000002283 11 6 -0.000002085 0.000001240 0.000001299 12 6 -0.000001442 -0.000000334 0.000000232 13 6 0.000000392 -0.000000073 -0.000000113 14 6 0.000000750 -0.000001317 -0.000001062 15 6 0.000002436 -0.000001014 -0.000001337 16 6 0.000000243 -0.000001629 -0.000001272 17 6 -0.000000492 -0.000002653 -0.000001797 18 6 -0.000000137 -0.000001536 -0.000001033 19 6 -0.000000327 0.000001116 0.000000803 20 6 -0.000000183 -0.000000824 -0.000000580 21 6 -0.000001010 -0.000001307 -0.000000695 22 6 -0.000001039 -0.000000668 -0.000000212 23 6 -0.000000271 0.000000397 0.000000353 24 6 0.000000530 0.000000868 0.000000472 25 6 0.000000588 0.000000269 0.000000057 26 6 0.000000749 0.000000352 0.000000107 27 6 0.000001373 0.000001436 0.000000683 28 6 0.000001786 0.000001790 0.000000855 29 6 0.000001388 0.000001134 0.000000478 30 6 0.000000736 0.000000021 -0.000000182 31 6 0.000000416 -0.000000311 -0.000000374 32 1 -0.000002988 0.000002950 0.000002869 33 1 -0.000002040 0.000000833 0.000001206 34 1 0.000000488 0.000000477 0.000000275 35 1 0.000000468 -0.000001907 -0.000001435 36 1 -0.000000916 -0.000003298 -0.000002141 37 1 -0.000001617 -0.000002147 -0.000001124 38 1 -0.000001670 -0.000001037 -0.000000332 39 1 0.000001122 0.000001725 0.000000960 40 1 0.000001191 0.000000589 0.000000163 41 1 0.000001628 0.000001976 0.000001038 42 1 0.000001744 0.000001459 0.000000616 43 1 0.000000486 -0.000000560 -0.000000518 44 1 -0.000001697 -0.000000989 -0.000000204 45 1 -0.000001714 -0.000000630 -0.000000039 46 1 0.000002791 -0.000000308 -0.000000918 47 1 0.000002835 -0.000001781 -0.000001987 48 1 0.000002776 -0.000000769 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000055 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 78 DE= 2.64D-11 DEPred=-1.03D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00288 0.00320 0.00442 0.00855 Eigenvalues --- 0.01009 0.01171 0.01354 0.01507 0.01629 Eigenvalues --- 0.01825 0.01911 0.02057 0.02068 0.02092 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02184 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02230 0.02238 0.02244 0.02264 0.02439 Eigenvalues --- 0.02487 0.02537 0.03231 0.03364 0.04519 Eigenvalues --- 0.04565 0.04780 0.05245 0.05495 0.05533 Eigenvalues --- 0.05662 0.05998 0.06400 0.06589 0.07159 Eigenvalues --- 0.07367 0.08235 0.09074 0.09351 0.12677 Eigenvalues --- 0.14744 0.15487 0.15836 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16116 0.16813 0.18372 Eigenvalues --- 0.19342 0.21024 0.21175 0.22026 0.22173 Eigenvalues --- 0.22899 0.22937 0.23292 0.23523 0.23809 Eigenvalues --- 0.24131 0.24420 0.24747 0.24953 0.24974 Eigenvalues --- 0.25013 0.25134 0.25349 0.25882 0.26863 Eigenvalues --- 0.28499 0.28997 0.29648 0.30379 0.31579 Eigenvalues --- 0.32518 0.32738 0.33497 0.34429 0.34495 Eigenvalues --- 0.34641 0.34737 0.34903 0.35265 0.35331 Eigenvalues --- 0.35360 0.35387 0.35400 0.35439 0.35445 Eigenvalues --- 0.35678 0.35902 0.35986 0.36084 0.36471 Eigenvalues --- 0.39336 0.41099 0.41399 0.41824 0.42319 Eigenvalues --- 0.42933 0.44083 0.45386 0.46243 0.46533 Eigenvalues --- 0.46719 0.46920 0.47040 0.47243 0.47723 Eigenvalues --- 0.47857 0.47976 0.48689 0.51129 0.51638 Eigenvalues --- 0.52622 0.53178 0.54309 0.55573 0.58965 Eigenvalues --- 0.63889 0.65180 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.49074089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26702172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00002 0.00002 0.90993 D31 3.03477 0.00000 0.00000 0.00002 0.00002 3.03478 D32 -1.13512 0.00000 0.00000 0.00002 0.00002 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00002 0.00002 0.99113 D36 -1.14824 -0.00000 0.00000 0.00002 0.00002 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08991 0.00000 0.00000 0.00002 0.00002 3.08993 D39 -1.02860 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.392186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972915 6.691895 2 9 0 -2.042500 10.785546 2.824366 3 9 0 2.437566 9.519140 0.032427 4 8 0 1.047527 8.397426 4.476820 5 7 0 1.088605 11.135388 5.110535 6 7 0 2.078639 10.843470 5.978886 7 7 0 2.756034 12.416644 4.498219 8 7 0 -0.525810 7.362369 6.471548 9 7 0 3.815692 4.289730 11.927147 10 6 0 3.051713 11.639127 5.571718 11 6 0 1.512215 12.064751 4.232915 12 6 0 -0.149028 10.399698 5.133797 13 6 0 -0.089731 9.166105 4.189700 14 6 0 -1.387735 8.311798 4.361175 15 6 0 -1.367141 7.088603 3.437488 16 6 0 -1.515314 7.866027 5.789416 17 6 0 -2.201012 7.294500 8.052839 18 6 0 -0.885713 7.039718 7.759750 19 6 0 3.020123 4.760516 11.221757 20 6 0 0.115653 6.462880 8.663410 21 6 0 -0.086649 6.433762 10.050957 22 6 0 0.860685 5.874084 10.893470 23 6 0 2.039610 5.337475 10.355801 24 6 0 2.257450 5.370811 8.971701 25 6 0 1.301091 5.929631 8.137431 26 6 0 0.045831 9.650211 2.755028 27 6 0 1.187296 9.343379 2.014964 28 6 0 1.327456 9.829057 0.722532 29 6 0 0.361946 10.624950 0.121477 30 6 0 -0.782141 10.938173 0.849591 31 6 0 -0.919447 10.450136 2.139856 32 1 0 4.009151 11.663322 6.073697 33 1 0 0.887981 12.447584 3.438010 34 1 0 0.883798 7.976148 5.342366 35 1 0 -2.247594 8.940679 4.114302 36 1 0 -2.738605 7.100009 8.970174 37 1 0 -0.983343 6.870300 10.480071 38 1 0 0.701974 5.856557 11.966868 39 1 0 3.172393 4.956709 8.560382 40 1 0 1.461705 5.952105 7.064901 41 1 0 1.964096 8.734177 2.460254 42 1 0 0.507706 10.988518 -0.889980 43 1 0 -1.569449 11.556186 0.430753 44 1 0 -0.968715 11.062309 4.851990 45 1 0 -0.299191 10.072556 6.164128 46 1 0 -0.480891 6.483534 3.640661 47 1 0 -2.257135 6.472962 3.592363 48 1 0 -1.339857 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789894 0.000000 5 N 5.402620 3.892657 5.497194 2.810644 0.000000 6 N 5.873958 5.190196 6.102709 3.050004 1.348857 7 N 7.592640 5.337433 5.332940 4.367329 2.190175 8 N 2.554329 5.226895 7.409152 2.743296 4.323698 9 N 9.347558 12.624369 13.066382 8.946691 10.038239 10 C 7.160605 5.850432 5.962824 3.965374 2.078518 11 C 6.566302 4.031919 4.998051 3.704686 1.346617 12 C 4.052635 3.011243 5.787040 2.423315 1.439971 13 C 4.016562 2.880978 4.877991 1.402378 2.472749 14 C 2.852113 2.984951 5.901582 2.439510 3.829682 15 C 3.745304 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194406 7.176417 2.928045 4.234383 17 C 1.716066 6.288836 9.528507 4.955538 5.850739 18 C 2.542776 6.302968 8.769450 4.044554 5.262204 19 C 8.187576 11.508576 12.173126 7.912801 9.039734 20 C 3.981365 7.578753 9.445945 4.705145 5.949948 21 C 4.703010 8.659503 10.782494 6.017751 6.920569 22 C 6.077384 9.882378 11.564396 6.897504 7.821483 23 C 6.762400 10.152223 11.145257 6.701488 7.876105 24 C 6.290490 9.251955 9.856556 5.552321 7.035990 25 C 4.973135 7.936509 8.936847 4.422033 6.025542 26 C 5.250405 2.378007 3.626311 2.353176 2.973474 27 C 6.422947 3.628575 2.350430 2.641041 3.578211 28 C 7.600878 4.085240 1.343368 4.027730 4.584553 29 C 7.841010 3.621154 2.353497 4.939727 5.067473 30 C 6.915759 2.347666 3.612191 4.791646 4.657706 31 C 5.583096 1.357314 4.071554 3.680218 3.650585 32 H 7.942134 6.924675 6.600329 4.689063 3.120254 33 H 6.760029 3.424420 4.751315 4.184299 2.135286 34 H 4.108081 4.774544 5.743734 0.976449 3.174349 35 H 2.853261 2.260428 6.240757 3.359221 4.115757 36 H 2.453349 7.199910 10.607934 6.017335 6.769685 37 H 4.429221 8.663763 11.308061 6.518863 7.163509 38 H 6.780964 10.743017 12.603875 7.916832 8.661688 39 H 7.116277 9.699090 9.699576 5.747092 7.376971 40 H 4.908822 7.322823 7.945548 3.584592 5.552043 41 H 6.564430 4.515917 2.595127 2.240545 3.681887 42 H 8.880129 4.510113 2.595046 5.983955 6.030357 43 H 7.353747 2.558719 4.512692 5.761683 5.398396 44 H 4.128035 2.311033 6.100189 3.362675 2.074789 45 H 3.458523 3.834253 6.737498 2.732530 2.040991 46 H 4.225579 4.648899 5.545417 2.588089 5.124802 47 H 3.521833 4.385689 6.632689 3.925127 5.936080 48 H 4.644706 3.483513 4.930927 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375378 6.341153 0.000000 9 N 9.019462 11.061581 7.619272 0.000000 10 C 1.321260 1.358072 5.647922 9.746219 0.000000 11 C 2.204717 1.319584 5.592622 11.178470 2.084132 12 C 2.423553 3.593246 3.340197 9.959937 3.460159 13 C 3.273617 4.331231 2.941166 9.944821 4.230187 14 C 4.587167 5.834326 2.469414 10.024800 5.678488 15 C 5.694834 6.820098 3.160428 10.332946 6.692420 16 C 4.670928 6.373360 1.303110 8.881513 5.928019 17 C 5.933960 7.965173 2.304645 7.761420 7.254162 18 C 5.140758 7.267134 1.375899 6.858050 6.437808 19 C 8.085569 10.192742 6.473620 1.162818 8.901642 20 C 5.499960 7.730959 2.454549 5.391183 6.706157 21 C 6.380891 8.643415 3.723888 4.831690 7.550412 22 C 7.094459 9.343269 4.867315 3.508666 8.146003 23 C 7.033840 9.216245 5.076317 2.592560 7.976379 24 C 6.240106 8.360884 4.238349 3.511626 7.175132 25 C 5.423072 7.579054 2.857528 4.834713 6.499685 26 C 3.993675 4.247007 4.401536 11.272728 4.574370 27 C 4.330986 4.251170 5.169165 11.432376 4.625690 28 C 5.405790 4.795024 6.524595 12.744367 5.455642 29 C 6.107702 5.300726 7.194161 13.836085 6.161861 30 C 5.873899 5.293113 6.667719 13.713283 6.122765 31 C 4.886857 4.789382 5.334117 12.496528 5.381587 32 H 2.099530 2.149401 6.262776 9.416484 1.081321 33 H 3.232166 2.148167 6.087739 12.132087 3.144527 34 H 3.170858 4.892428 1.907556 8.095988 4.262613 35 H 5.080706 6.104590 3.318466 10.928647 6.122772 36 H 6.794641 8.857542 3.347899 7.720115 8.104374 37 H 6.739621 8.973708 4.064447 5.637740 7.944515 38 H 7.913308 10.150597 5.828676 3.485938 8.936293 39 H 6.520305 8.504419 4.881304 3.491962 7.321297 40 H 5.048316 7.074843 2.508212 5.652096 6.090972 41 H 4.104024 4.282643 4.916500 10.620904 4.393501 42 H 7.047708 6.010592 8.270986 14.835609 6.974870 43 H 6.678195 5.999539 7.427549 14.627652 6.913143 44 H 3.256401 3.979086 4.063089 10.900286 4.124872 45 H 2.506531 4.195760 2.736966 9.142524 3.746151 46 H 5.570236 6.812847 2.964505 9.588497 6.541285 47 H 6.602709 7.828141 3.475376 10.541080 7.667528 48 H 6.034199 6.809732 4.161722 11.278799 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744556 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150886 4.730085 4.783749 3.914677 4.694593 18 C 6.590871 4.327563 4.230883 3.663404 4.349266 19 C 10.221035 8.882970 8.861729 8.894290 9.233792 20 C 7.277405 5.294031 5.231031 4.918119 5.468132 21 C 8.253122 6.317516 6.466842 6.131351 6.768046 22 C 9.116570 7.394223 7.528693 7.325894 7.875909 23 C 9.111758 7.595102 7.563948 7.518566 7.907937 24 C 8.235309 6.768335 6.540723 6.572194 6.834910 25 C 7.275267 5.577290 5.290910 5.211968 5.527399 26 C 3.188171 2.501648 1.520204 2.534989 3.004010 27 C 3.525726 3.553686 2.528182 3.633132 3.692254 28 C 4.165964 4.686672 3.803838 4.786864 4.705521 29 C 4.505560 5.043331 4.345421 5.136837 5.146982 30 C 4.240298 4.364081 3.843954 4.426716 4.675321 31 C 3.591775 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579653 7.535395 33 H 1.080788 2.853930 3.505576 4.809973 5.814143 34 H 4.282811 2.642693 1.921561 2.497050 3.079452 35 H 4.889791 2.751742 2.170915 1.093524 2.159505 36 H 8.072160 5.684334 5.842792 4.953398 5.700146 37 H 8.499241 6.460293 6.755593 6.299392 7.056411 38 H 9.950487 8.249557 8.489066 8.260850 8.862815 39 H 8.485719 7.238747 6.889364 7.048740 7.169128 40 H 6.736998 5.109277 4.582961 4.582313 4.738367 41 H 3.799901 3.793031 2.719514 3.876426 3.841880 42 H 5.330232 6.088013 5.429666 6.191297 6.119752 43 H 4.920541 5.047145 4.693797 5.099734 5.388940 44 H 2.746480 1.091034 2.192448 2.825206 4.236732 45 H 3.313550 1.091400 2.182634 2.745148 4.180797 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768582 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720988 10.219640 6.713638 27 C 4.871669 7.220420 6.527388 10.446383 7.324447 28 C 6.132548 8.521002 7.886760 11.780873 8.709602 29 C 6.577332 8.975921 8.529582 12.832526 9.505162 30 C 5.863232 8.196117 7.934670 12.657112 9.049312 31 C 4.511315 6.823768 6.573834 11.418095 7.715335 32 H 6.709694 7.846639 6.941196 8.667724 6.993607 33 H 5.682922 7.575804 7.146219 11.145571 7.982354 34 H 2.442892 4.162615 3.138761 7.033591 3.729525 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678281 6.859641 42 H 7.645711 10.047733 9.610020 13.848986 10.578391 43 H 6.506571 8.755400 8.635981 13.553268 9.826391 44 H 3.375464 5.095133 4.964192 9.808025 6.071040 45 H 2.547182 3.860278 3.476799 8.050790 4.410019 46 H 2.756531 4.804560 4.176137 8.526366 5.058092 47 H 2.705174 4.535848 4.423701 9.433429 5.598727 48 H 3.435112 5.728540 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388509 10.305499 9.085040 31 C 8.911247 10.036676 10.119144 9.086601 7.831772 32 H 7.742253 8.164455 7.888717 7.145809 6.668418 33 H 8.991498 9.939594 9.986778 9.087238 8.046050 34 H 5.048916 5.935820 5.782130 4.674053 3.489233 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973115 8.595520 7.334660 6.366741 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999375 12.151554 12.255784 11.218370 9.964487 44 H 7.016463 8.170916 8.492095 7.731320 6.503116 45 H 5.328549 6.429553 6.742485 6.043616 4.859902 46 H 6.422601 7.400979 7.263573 6.095626 4.868594 47 H 6.813662 7.961509 8.092926 7.108692 5.797743 48 H 7.822456 8.914990 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460615 6.260271 7.057567 7.125560 33 H 3.000163 3.427934 3.797847 3.820746 3.430385 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274262 9.082171 10.454837 11.099895 10.456301 38 H 9.984004 10.556223 11.941821 12.773663 12.313377 39 H 8.093608 8.125637 9.411454 10.547165 10.529604 40 H 5.852837 6.089163 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724073 3.956237 4.883210 4.933527 4.008667 45 H 3.452446 4.467315 5.684738 6.103759 5.406185 46 H 3.330109 3.688421 4.793550 5.499669 5.265418 47 H 4.012443 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421682 0.000000 33 H 2.990284 4.159761 0.000000 34 H 4.430393 4.888551 4.860075 0.000000 35 H 2.817955 7.099217 4.752640 3.499154 0.000000 36 H 7.822143 8.645556 8.506088 5.201001 5.216191 37 H 9.076260 8.204523 9.175978 5.577197 6.812328 38 H 10.968141 8.909849 10.780429 6.957711 8.937256 39 H 9.388506 7.201557 9.357908 4.970946 8.063244 40 H 7.082248 6.331665 7.461551 2.719899 5.603259 41 H 3.370755 5.081251 3.987909 3.169894 4.529553 42 H 3.392128 7.823572 4.583120 6.932385 6.068621 43 H 2.137027 7.935684 3.984614 6.554314 4.568291 44 H 2.780800 5.160711 2.713972 3.632721 2.584769 45 H 4.089260 4.593531 3.805503 2.543558 3.046179 46 H 4.263646 7.273950 6.122481 2.643118 3.063190 47 H 4.440394 8.506657 6.753643 3.897120 2.522328 48 H 3.087824 7.768076 5.614739 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745222 10.012460 7.276044 5.403249 42 H 11.085201 12.184458 13.844613 11.523568 9.463388 43 H 9.702893 11.103596 13.066257 11.494739 9.198127 44 H 5.982623 7.017725 8.972878 8.257076 6.076027 45 H 4.760323 5.417553 7.242152 6.630673 4.570587 46 H 5.820741 6.868739 8.433148 6.315168 3.972596 47 H 5.435610 7.015764 8.903292 7.513988 5.114644 48 H 6.733548 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443195 5.929206 4.489112 0.000000 45 H 4.542292 7.158947 6.056922 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761351 4.391125 47 H 4.920728 6.937290 6.025600 4.930395 4.837831 48 H 3.563346 5.200215 4.599528 4.427169 4.739131 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920049947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376309977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000017 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2339 1310. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000323 -0.000003136 -0.000002135 2 9 -0.000000290 -0.000001436 -0.000000874 3 9 0.000002399 0.000002884 0.000001481 4 8 0.000000716 0.000000726 0.000000523 5 7 -0.000002138 0.000000424 0.000001088 6 7 -0.000002333 0.000001595 0.000001374 7 7 -0.000002463 0.000002110 0.000002396 8 7 0.000000411 -0.000000920 -0.000000829 9 7 -0.000000329 0.000001595 0.000001213 10 6 -0.000002454 0.000002345 0.000002256 11 6 -0.000002316 0.000001310 0.000001545 12 6 -0.000001305 -0.000000265 0.000000003 13 6 0.000000101 -0.000000139 -0.000000122 14 6 0.000000858 -0.000001112 -0.000001132 15 6 0.000002400 -0.000001034 -0.000001314 16 6 0.000000444 -0.000001562 -0.000001199 17 6 -0.000000539 -0.000002659 -0.000001744 18 6 -0.000000147 -0.000001474 -0.000001052 19 6 -0.000000323 0.000001043 0.000000808 20 6 -0.000000214 -0.000000868 -0.000000550 21 6 -0.000001000 -0.000001293 -0.000000655 22 6 -0.000001050 -0.000000700 -0.000000229 23 6 -0.000000238 0.000000411 0.000000380 24 6 0.000000565 0.000000884 0.000000525 25 6 0.000000549 0.000000241 0.000000020 26 6 0.000000589 0.000000311 0.000000027 27 6 0.000001363 0.000001435 0.000000685 28 6 0.000001782 0.000001819 0.000000831 29 6 0.000001455 0.000001126 0.000000463 30 6 0.000000737 0.000000031 -0.000000176 31 6 0.000000378 -0.000000440 -0.000000342 32 1 -0.000003020 0.000002945 0.000002840 33 1 -0.000002114 0.000000911 0.000001089 34 1 0.000000562 0.000000478 0.000000217 35 1 0.000000450 -0.000001875 -0.000001476 36 1 -0.000000915 -0.000003301 -0.000002135 37 1 -0.000001630 -0.000002145 -0.000001145 38 1 -0.000001667 -0.000001044 -0.000000339 39 1 0.000001132 0.000001749 0.000000961 40 1 0.000001197 0.000000629 0.000000127 41 1 0.000001622 0.000001989 0.000001005 42 1 0.000001747 0.000001464 0.000000605 43 1 0.000000472 -0.000000547 -0.000000509 44 1 -0.000001817 -0.000000958 -0.000000307 45 1 -0.000001740 -0.000000724 -0.000000091 46 1 0.000002809 -0.000000303 -0.000000907 47 1 0.000002844 -0.000001773 -0.000001972 48 1 0.000002781 -0.000000749 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001412 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 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 79 DE= 3.50D-11 DEPred=-9.39D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00272 0.00324 0.00441 0.00855 Eigenvalues --- 0.01008 0.01185 0.01354 0.01495 0.01629 Eigenvalues --- 0.01825 0.01911 0.02057 0.02068 0.02088 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02437 Eigenvalues --- 0.02487 0.02539 0.03223 0.03369 0.04516 Eigenvalues --- 0.04549 0.04778 0.05247 0.05497 0.05530 Eigenvalues --- 0.05662 0.06005 0.06393 0.06577 0.07147 Eigenvalues --- 0.07363 0.08235 0.09062 0.09364 0.12674 Eigenvalues --- 0.14752 0.15479 0.15832 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16114 0.16839 0.18363 Eigenvalues --- 0.19344 0.21022 0.21167 0.22026 0.22175 Eigenvalues --- 0.22890 0.22938 0.23294 0.23532 0.23809 Eigenvalues --- 0.24111 0.24366 0.24742 0.24946 0.24975 Eigenvalues --- 0.25014 0.25135 0.25358 0.25882 0.26915 Eigenvalues --- 0.28501 0.28995 0.29673 0.30388 0.31487 Eigenvalues --- 0.32509 0.32741 0.33488 0.34427 0.34495 Eigenvalues --- 0.34633 0.34733 0.34897 0.35265 0.35332 Eigenvalues --- 0.35360 0.35387 0.35400 0.35438 0.35444 Eigenvalues --- 0.35676 0.35903 0.35986 0.36067 0.36469 Eigenvalues --- 0.39287 0.41119 0.41428 0.41824 0.42318 Eigenvalues --- 0.42940 0.44100 0.45386 0.46227 0.46525 Eigenvalues --- 0.46713 0.46919 0.47041 0.47238 0.47719 Eigenvalues --- 0.47873 0.47978 0.48689 0.51092 0.51688 Eigenvalues --- 0.52620 0.53156 0.54299 0.55559 0.58954 Eigenvalues --- 0.63877 0.64919 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.20031555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51269558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00002 -0.00002 0.90991 D31 3.03478 -0.00000 0.00000 -0.00002 -0.00002 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00002 -0.00002 -1.13512 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08993 -0.00000 0.00000 -0.00002 -0.00002 3.08991 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.290573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972881 6.691882 2 9 0 -2.042500 10.785557 2.824371 3 9 0 2.437550 9.519132 0.032415 4 8 0 1.047520 8.397422 4.476814 5 7 0 1.088615 11.135373 5.110547 6 7 0 2.078635 10.843443 5.978910 7 7 0 2.756072 12.416601 4.498247 8 7 0 -0.525811 7.362377 6.471546 9 7 0 3.815711 4.289779 11.927153 10 6 0 3.051726 11.639084 5.571752 11 6 0 1.512250 12.064727 4.232929 12 6 0 -0.149027 10.399698 5.133794 13 6 0 -0.089736 9.166106 4.189697 14 6 0 -1.387742 8.311803 4.361173 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866025 5.789411 17 6 0 -2.201022 7.294470 8.052826 18 6 0 -0.885717 7.039712 7.759744 19 6 0 3.020137 4.760555 11.221760 20 6 0 0.115653 6.462885 8.663405 21 6 0 -0.086656 6.433755 10.050951 22 6 0 0.860683 5.874089 10.893467 23 6 0 2.039619 5.337502 10.355802 24 6 0 2.257467 5.370850 8.971704 25 6 0 1.301103 5.929659 8.137431 26 6 0 0.045825 9.650212 2.755024 27 6 0 1.187286 9.343376 2.014957 28 6 0 1.327444 9.829054 0.722524 29 6 0 0.361935 10.624953 0.121474 30 6 0 -0.782147 10.938181 0.849592 31 6 0 -0.919451 10.450142 2.139857 32 1 0 4.009159 11.663266 6.073742 33 1 0 0.888032 12.447567 3.438015 34 1 0 0.883794 7.976149 5.342363 35 1 0 -2.247600 8.940688 4.114304 36 1 0 -2.738617 7.099964 8.970157 37 1 0 -0.983360 6.870277 10.480063 38 1 0 0.701966 5.856553 11.966864 39 1 0 3.172420 4.956766 8.560387 40 1 0 1.461723 5.952141 7.064902 41 1 0 1.964084 8.734169 2.460243 42 1 0 0.507695 10.988521 -0.889984 43 1 0 -1.569454 11.556198 0.430758 44 1 0 -0.968703 11.062319 4.851980 45 1 0 -0.299204 10.072556 6.164123 46 1 0 -0.480906 6.483540 3.640647 47 1 0 -2.257150 6.472971 3.592358 48 1 0 -1.339876 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630256 4.240517 4.789896 0.000000 5 N 5.402642 3.892667 5.497207 2.810637 0.000000 6 N 5.873964 5.190204 6.102739 3.050002 1.348857 7 N 7.592661 5.337458 5.332957 4.367311 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323677 9 N 9.347558 12.624357 13.066378 8.946684 10.038193 10 C 7.160614 5.850449 5.962857 3.965363 2.078519 11 C 6.566331 4.031942 4.998055 3.704670 1.346617 12 C 4.052661 3.011239 5.787041 2.423316 1.439971 13 C 4.016572 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439510 3.829680 15 C 3.745288 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194407 7.176416 2.928044 4.234379 17 C 1.716066 6.288844 9.528508 4.955542 5.850748 18 C 2.542776 6.302968 8.769449 4.044553 5.262192 19 C 8.187576 11.508566 12.173122 7.912794 9.039690 20 C 3.981365 7.578750 9.445944 4.705142 5.949925 21 C 4.703010 8.659502 10.782497 6.017753 6.920554 22 C 6.077383 9.882373 11.564398 6.897503 7.821459 23 C 6.762400 10.152214 11.145254 6.701482 7.876066 24 C 6.290490 9.251944 9.856549 5.552309 7.035941 25 C 4.973135 7.936500 8.936840 4.422021 6.025498 26 C 5.250413 2.378007 3.626311 2.353176 2.973483 27 C 6.422951 3.628575 2.350430 2.641042 3.578221 28 C 7.600882 4.085240 1.343368 4.027732 4.584567 29 C 7.841015 3.621155 2.353497 4.939728 5.067489 30 C 6.915768 2.347666 3.612191 4.791647 4.657722 31 C 5.583106 1.357314 4.071554 3.680218 3.650598 32 H 7.942137 6.924692 6.600371 4.689053 3.120255 33 H 6.760068 3.424450 4.751300 4.184282 2.135287 34 H 4.108086 4.774542 5.743736 0.976449 3.174332 35 H 2.853264 2.260428 6.240757 3.359221 4.115758 36 H 2.453349 7.199921 10.607936 6.017339 6.769699 37 H 4.429221 8.663765 11.308068 6.518868 7.163507 38 H 6.780964 10.743014 12.603881 7.916834 8.661669 39 H 7.116278 9.699076 9.699563 5.747076 7.376911 40 H 4.908822 7.322813 7.945535 3.584572 5.551991 41 H 6.564433 4.515917 2.595127 2.240547 3.681893 42 H 8.880134 4.510113 2.595046 5.983956 6.030373 43 H 7.353756 2.558719 4.512693 5.761683 5.398412 44 H 4.128079 2.311025 6.100180 3.362675 2.074790 45 H 3.458542 3.834240 6.737503 2.732536 2.040991 46 H 4.225564 4.648896 5.545408 2.588090 5.124797 47 H 3.521807 4.385690 6.632685 3.925127 5.936079 48 H 4.644692 3.483509 4.930924 3.323394 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375345 6.341123 0.000000 9 N 9.019398 11.061497 7.619273 0.000000 10 C 1.321260 1.358072 5.647886 9.746131 0.000000 11 C 2.204717 1.319584 5.592601 11.178409 2.084132 12 C 2.423553 3.593246 3.340189 9.959919 3.460160 13 C 3.273619 4.331229 2.941162 9.944813 4.230187 14 C 4.587161 5.834325 2.469415 10.024802 5.678484 15 C 5.694831 6.820096 3.160437 10.332961 6.692416 16 C 4.670914 6.373353 1.303110 8.881513 5.928006 17 C 5.933953 7.965176 2.304645 7.761420 7.254155 18 C 5.140732 7.267113 1.375900 6.858050 6.437778 19 C 8.085508 10.192664 6.473621 1.162818 8.901559 20 C 5.499919 7.730918 2.454549 5.391183 6.706108 21 C 6.380858 8.643383 3.723888 4.831690 7.550372 22 C 7.094418 9.343223 4.867315 3.508665 8.145949 23 C 7.033782 9.216176 5.076317 2.592560 7.976304 24 C 6.240038 8.360803 4.238350 3.511626 7.175045 25 C 5.423011 7.578985 2.857528 4.834713 6.499609 26 C 3.993690 4.247019 4.401533 11.272720 4.574386 27 C 4.331008 4.251180 5.169163 11.432370 4.625711 28 C 5.405818 4.795045 6.524592 12.744361 5.455673 29 C 6.107729 5.300758 7.194158 13.836078 6.161897 30 C 5.873921 5.293146 6.667716 13.713274 6.122797 31 C 4.886873 4.789408 5.334114 12.496519 5.381611 32 H 2.099530 2.149402 6.262734 9.416377 1.081321 33 H 3.232165 2.148167 6.087726 12.132034 3.144527 34 H 3.170838 4.892399 1.907552 8.095981 4.262586 35 H 5.080702 6.104597 3.318465 10.928645 6.122773 36 H 6.794638 8.857551 3.347899 7.720115 8.104372 37 H 6.739602 8.973694 4.064446 5.637740 7.944492 38 H 7.913273 10.150558 5.828676 3.485938 8.936246 39 H 6.520227 8.504321 4.881305 3.491963 7.321194 40 H 5.048247 7.074765 2.508212 5.652096 6.090888 41 H 4.104044 4.282641 4.916497 10.620900 4.393516 42 H 7.047737 6.010627 8.270984 14.835602 6.974909 43 H 6.678216 5.999578 7.427546 14.627643 6.913176 44 H 3.256401 3.979089 4.063092 10.900275 4.124874 45 H 2.506529 4.195760 2.736956 9.142513 3.746151 46 H 5.570232 6.812835 2.964516 9.588518 6.541276 47 H 6.602703 7.828139 3.475385 10.541099 7.667522 48 H 6.034204 6.809737 4.161730 11.278815 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532915 0.000000 16 C 5.405359 2.952302 2.506309 1.501619 2.481512 17 C 7.150898 4.730103 4.783755 3.914677 4.694585 18 C 6.590860 4.327567 4.230883 3.663404 4.349268 19 C 10.220979 8.882954 8.861721 8.894291 9.233807 20 C 7.277378 5.294026 5.231028 4.918120 5.468139 21 C 8.253104 6.317518 6.466843 6.131351 6.768051 22 C 9.116540 7.394220 7.528692 7.325895 7.875916 23 C 9.111709 7.595089 7.563942 7.518567 7.907950 24 C 8.235249 6.768314 6.540712 6.572195 6.834926 25 C 7.275216 5.577272 5.290900 5.211969 5.527414 26 C 3.188179 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553688 2.528182 3.633131 3.692250 28 C 4.165973 4.686673 3.803839 4.786862 4.705517 29 C 4.505578 5.043330 4.345421 5.136836 5.146977 30 C 4.240322 4.364079 3.843954 4.426715 4.675317 31 C 3.591796 3.091885 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156198 6.579646 7.535390 33 H 1.080788 2.853931 3.505573 4.809980 5.814145 34 H 4.282787 2.642690 1.921561 2.497053 3.079460 35 H 4.889801 2.751740 2.170915 1.093524 2.159505 36 H 8.072178 5.684356 5.842800 4.953398 5.700135 37 H 8.499239 6.460303 6.755598 6.299392 7.056411 38 H 9.950464 8.249558 8.489067 8.260851 8.862821 39 H 8.485645 7.238720 6.889350 7.048741 7.169148 40 H 6.736937 5.109252 4.582946 4.582314 4.738386 41 H 3.799893 3.793034 2.719515 3.876425 3.841877 42 H 5.330252 6.088012 5.429666 6.191296 6.119748 43 H 4.920569 5.047143 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745141 4.180793 46 H 5.955931 4.204275 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768586 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850714 6.218082 5.720988 10.219633 6.713636 27 C 4.871668 7.220423 6.527387 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577331 8.975925 8.529582 12.832520 9.505160 30 C 5.863233 8.196122 7.934670 12.657104 9.049309 31 C 4.511316 6.823774 6.573835 11.418087 7.715332 32 H 6.709675 7.846623 6.941157 8.667622 6.993548 33 H 5.682929 7.575826 7.146217 11.145524 7.982336 34 H 2.442892 4.162617 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645710 10.047736 9.610020 13.848981 10.578390 43 H 6.506572 8.755406 8.635982 13.553259 9.826389 44 H 3.375480 5.095166 4.964207 9.808016 6.071046 45 H 2.547180 3.860294 3.476801 8.050781 4.410017 46 H 2.756530 4.804553 4.176141 8.526386 5.058103 47 H 2.705172 4.535834 4.423701 9.433446 5.598734 48 H 3.435112 5.728533 5.400641 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864567 6.662473 27 C 8.640951 9.537849 9.292104 8.082238 7.010785 28 C 10.027327 10.922806 10.652759 9.422818 8.377757 29 C 10.787117 11.783688 11.641015 10.465429 9.337205 30 C 10.268328 11.367644 11.388503 10.305490 9.085032 31 C 8.911247 10.036674 10.119137 9.086592 7.831763 32 H 7.742201 8.164388 7.888625 7.145705 6.668330 33 H 8.991489 9.939573 9.986738 9.087188 8.046009 34 H 5.048916 5.935819 5.782124 4.674043 3.489222 35 H 6.796923 8.063653 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595517 7.334652 6.366733 42 H 11.866053 12.850359 12.678663 11.483589 10.378622 43 H 10.999374 12.151552 12.255778 11.218360 9.964479 44 H 7.016475 8.170921 8.492090 7.731308 6.503108 45 H 5.328554 6.429554 6.742478 6.043601 4.859889 46 H 6.422609 7.400992 7.263591 6.095648 4.868614 47 H 6.813664 7.961516 8.092941 7.108713 5.797762 48 H 7.822461 8.914998 8.895400 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460641 6.260309 7.057608 7.125595 33 H 3.000164 3.427922 3.797839 3.820752 3.430405 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295807 9.591884 10.016894 9.192565 37 H 8.274267 9.082177 10.454843 11.099900 10.456304 38 H 9.984005 10.556227 11.941824 12.773665 12.313377 39 H 8.093595 8.125624 9.411441 10.547153 10.529591 40 H 5.852823 6.089149 7.434665 8.441321 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956230 4.883200 4.933516 4.008656 45 H 3.452445 4.467319 5.684741 6.103758 5.406180 46 H 3.330103 3.688414 4.793542 5.499661 5.265412 47 H 4.012441 4.753058 5.687579 6.012121 5.443941 48 H 2.666548 3.209198 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421707 0.000000 33 H 2.990303 4.159762 0.000000 34 H 4.430393 4.888523 4.860055 0.000000 35 H 2.817956 7.099215 4.752657 3.499155 0.000000 36 H 7.822152 8.645544 8.506117 5.201005 5.216193 37 H 9.076263 8.204490 9.175985 5.577202 6.812326 38 H 10.968141 8.909788 10.780415 6.957712 8.937254 39 H 9.388493 7.201436 9.357843 4.970932 8.063244 40 H 7.082236 6.331570 7.461500 2.719880 5.603259 41 H 3.370755 5.081271 3.987888 3.169896 4.529553 42 H 3.392128 7.823619 4.583126 6.932387 6.068622 43 H 2.137027 7.935720 3.984642 6.554315 4.568292 44 H 2.780790 5.160712 2.713977 3.632722 2.584775 45 H 4.089254 4.593530 3.805505 2.543560 3.046166 46 H 4.263640 7.273940 6.122472 2.643128 3.063190 47 H 4.440393 8.506648 6.753650 3.897126 2.522329 48 H 3.087820 7.768082 5.614743 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195426 8.745230 10.012465 7.276030 5.403233 42 H 11.085206 12.184463 13.844615 11.523556 9.463376 43 H 9.702902 11.103598 13.066256 11.494727 9.198117 44 H 5.982661 7.017746 8.972888 8.257055 6.076012 45 H 4.760343 5.417564 7.242156 6.630653 4.570568 46 H 5.820731 6.868743 8.433159 6.315194 3.972620 47 H 5.435591 7.015759 8.903296 7.514015 5.114669 48 H 6.733539 8.114914 9.912832 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929194 4.489100 0.000000 45 H 4.542300 7.158946 6.056914 1.774706 0.000000 46 H 3.526566 6.465200 6.100835 4.761354 4.391126 47 H 4.920724 6.937287 6.025598 4.930401 4.837824 48 H 3.563345 5.200210 4.599523 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923092724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379353030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000016 -0.000009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000235 -0.000002992 -0.000002108 2 9 -0.000000349 -0.000001454 -0.000001016 3 9 0.000002412 0.000002897 0.000001475 4 8 0.000000685 0.000000886 0.000000243 5 7 -0.000001757 0.000000894 0.000000939 6 7 -0.000002228 0.000001089 0.000001647 7 7 -0.000002923 0.000002355 0.000002118 8 7 0.000000354 -0.000000959 -0.000000679 9 7 -0.000000313 0.000001535 0.000001232 10 6 -0.000002912 0.000002187 0.000002286 11 6 -0.000002098 0.000001250 0.000001317 12 6 -0.000001439 -0.000000342 0.000000216 13 6 0.000000380 -0.000000073 -0.000000114 14 6 0.000000756 -0.000001312 -0.000001061 15 6 0.000002437 -0.000001011 -0.000001334 16 6 0.000000253 -0.000001619 -0.000001272 17 6 -0.000000493 -0.000002650 -0.000001793 18 6 -0.000000136 -0.000001530 -0.000001030 19 6 -0.000000323 0.000001111 0.000000807 20 6 -0.000000183 -0.000000826 -0.000000578 21 6 -0.000001009 -0.000001308 -0.000000696 22 6 -0.000001038 -0.000000670 -0.000000215 23 6 -0.000000272 0.000000398 0.000000353 24 6 0.000000529 0.000000870 0.000000475 25 6 0.000000586 0.000000267 0.000000058 26 6 0.000000739 0.000000349 0.000000101 27 6 0.000001375 0.000001436 0.000000681 28 6 0.000001784 0.000001790 0.000000857 29 6 0.000001392 0.000001136 0.000000475 30 6 0.000000738 0.000000020 -0.000000181 31 6 0.000000410 -0.000000318 -0.000000371 32 1 -0.000002987 0.000002950 0.000002868 33 1 -0.000002041 0.000000835 0.000001203 34 1 0.000000492 0.000000478 0.000000268 35 1 0.000000466 -0.000001905 -0.000001440 36 1 -0.000000915 -0.000003298 -0.000002141 37 1 -0.000001618 -0.000002146 -0.000001125 38 1 -0.000001670 -0.000001037 -0.000000332 39 1 0.000001122 0.000001725 0.000000960 40 1 0.000001191 0.000000591 0.000000161 41 1 0.000001627 0.000001978 0.000001036 42 1 0.000001744 0.000001459 0.000000616 43 1 0.000000486 -0.000000560 -0.000000517 44 1 -0.000001704 -0.000000987 -0.000000210 45 1 -0.000001714 -0.000000633 -0.000000040 46 1 0.000002790 -0.000000307 -0.000000918 47 1 0.000002835 -0.000001782 -0.000001986 48 1 0.000002777 -0.000000769 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000050 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 80 DE= -3.09D-11 DEPred=-9.29D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00289 0.00320 0.00443 0.00856 Eigenvalues --- 0.01009 0.01173 0.01354 0.01507 0.01629 Eigenvalues --- 0.01825 0.01911 0.02058 0.02068 0.02092 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02184 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02230 0.02238 0.02244 0.02264 0.02439 Eigenvalues --- 0.02488 0.02538 0.03231 0.03372 0.04522 Eigenvalues --- 0.04565 0.04779 0.05247 0.05495 0.05533 Eigenvalues --- 0.05662 0.05999 0.06401 0.06589 0.07160 Eigenvalues --- 0.07368 0.08235 0.09074 0.09353 0.12679 Eigenvalues --- 0.14749 0.15487 0.15837 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16116 0.16820 0.18374 Eigenvalues --- 0.19342 0.21022 0.21182 0.22026 0.22174 Eigenvalues --- 0.22904 0.22937 0.23293 0.23526 0.23809 Eigenvalues --- 0.24130 0.24431 0.24749 0.24957 0.24974 Eigenvalues --- 0.25013 0.25135 0.25355 0.25882 0.26877 Eigenvalues --- 0.28501 0.28997 0.29663 0.30382 0.31610 Eigenvalues --- 0.32521 0.32738 0.33498 0.34429 0.34495 Eigenvalues --- 0.34644 0.34737 0.34904 0.35265 0.35331 Eigenvalues --- 0.35360 0.35387 0.35400 0.35439 0.35446 Eigenvalues --- 0.35679 0.35902 0.35986 0.36088 0.36472 Eigenvalues --- 0.39332 0.41102 0.41404 0.41826 0.42319 Eigenvalues --- 0.42934 0.44089 0.45387 0.46243 0.46533 Eigenvalues --- 0.46720 0.46921 0.47052 0.47244 0.47723 Eigenvalues --- 0.47859 0.47978 0.48688 0.51130 0.51638 Eigenvalues --- 0.52623 0.53178 0.54312 0.55574 0.58965 Eigenvalues --- 0.63889 0.65181 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.90540426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27365014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13512 0.00000 0.00000 0.00002 0.00002 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08991 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.269671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972914 6.691894 2 9 0 -2.042500 10.785546 2.824366 3 9 0 2.437566 9.519140 0.032426 4 8 0 1.047527 8.397426 4.476820 5 7 0 1.088605 11.135388 5.110536 6 7 0 2.078639 10.843469 5.978887 7 7 0 2.756035 12.416642 4.498221 8 7 0 -0.525810 7.362369 6.471548 9 7 0 3.815693 4.289731 11.927147 10 6 0 3.051713 11.639125 5.571720 11 6 0 1.512216 12.064750 4.232916 12 6 0 -0.149028 10.399698 5.133797 13 6 0 -0.089732 9.166105 4.189700 14 6 0 -1.387735 8.311798 4.361175 15 6 0 -1.367141 7.088603 3.437487 16 6 0 -1.515314 7.866027 5.789415 17 6 0 -2.201012 7.294499 8.052838 18 6 0 -0.885713 7.039718 7.759750 19 6 0 3.020124 4.760518 11.221757 20 6 0 0.115653 6.462880 8.663409 21 6 0 -0.086649 6.433762 10.050957 22 6 0 0.860685 5.874085 10.893470 23 6 0 2.039610 5.337476 10.355801 24 6 0 2.257451 5.370812 8.971701 25 6 0 1.301091 5.929632 8.137431 26 6 0 0.045831 9.650211 2.755027 27 6 0 1.187296 9.343379 2.014964 28 6 0 1.327456 9.829057 0.722531 29 6 0 0.361945 10.624950 0.121477 30 6 0 -0.782141 10.938173 0.849591 31 6 0 -0.919447 10.450136 2.139856 32 1 0 4.009151 11.663320 6.073699 33 1 0 0.887983 12.447584 3.438011 34 1 0 0.883798 7.976148 5.342366 35 1 0 -2.247594 8.940679 4.114302 36 1 0 -2.738606 7.100008 8.970173 37 1 0 -0.983343 6.870300 10.480071 38 1 0 0.701974 5.856557 11.966868 39 1 0 3.172394 4.956711 8.560382 40 1 0 1.461705 5.952105 7.064901 41 1 0 1.964096 8.734177 2.460253 42 1 0 0.507706 10.988518 -0.889981 43 1 0 -1.569450 11.556186 0.430753 44 1 0 -0.968714 11.062309 4.851989 45 1 0 -0.299192 10.072556 6.164128 46 1 0 -0.480892 6.483534 3.640660 47 1 0 -2.257136 6.472962 3.592363 48 1 0 -1.339857 7.401343 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789894 0.000000 5 N 5.402621 3.892657 5.497195 2.810644 0.000000 6 N 5.873958 5.190197 6.102710 3.050004 1.348857 7 N 7.592640 5.337434 5.332942 4.367329 2.190175 8 N 2.554329 5.226895 7.409152 2.743295 4.323697 9 N 9.347558 12.624368 13.066382 8.946691 10.038237 10 C 7.160604 5.850433 5.962826 3.965373 2.078518 11 C 6.566303 4.031920 4.998052 3.704686 1.346617 12 C 4.052636 3.011243 5.787040 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472749 14 C 2.852113 2.984950 5.901582 2.439510 3.829682 15 C 3.745304 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194406 7.176417 2.928045 4.234382 17 C 1.716066 6.288836 9.528507 4.955538 5.850739 18 C 2.542776 6.302968 8.769450 4.044554 5.262203 19 C 8.187576 11.508575 12.173126 7.912801 9.039732 20 C 3.981365 7.578753 9.445945 4.705145 5.949947 21 C 4.703010 8.659503 10.782494 6.017751 6.920568 22 C 6.077384 9.882377 11.564396 6.897503 7.821482 23 C 6.762400 10.152222 11.145257 6.701488 7.876103 24 C 6.290490 9.251954 9.856556 5.552321 7.035988 25 C 4.973135 7.936508 8.936847 4.422032 6.025540 26 C 5.250405 2.378007 3.626311 2.353176 2.973474 27 C 6.422947 3.628575 2.350430 2.641041 3.578212 28 C 7.600878 4.085240 1.343368 4.027731 4.584554 29 C 7.841010 3.621154 2.353497 4.939727 5.067474 30 C 6.915759 2.347666 3.612191 4.791646 4.657707 31 C 5.583096 1.357314 4.071554 3.680218 3.650586 32 H 7.942134 6.924676 6.600331 4.689063 3.120254 33 H 6.760031 3.424421 4.751315 4.184299 2.135286 34 H 4.108081 4.774544 5.743734 0.976449 3.174348 35 H 2.853261 2.260428 6.240757 3.359221 4.115757 36 H 2.453349 7.199910 10.607934 6.017335 6.769685 37 H 4.429221 8.663763 11.308061 6.518863 7.163508 38 H 6.780964 10.743017 12.603875 7.916832 8.661687 39 H 7.116277 9.699089 9.699576 5.747091 7.376969 40 H 4.908822 7.322823 7.945548 3.584591 5.552041 41 H 6.564430 4.515917 2.595127 2.240545 3.681888 42 H 8.880129 4.510113 2.595046 5.983955 6.030358 43 H 7.353747 2.558719 4.512692 5.761683 5.398397 44 H 4.128036 2.311032 6.100189 3.362675 2.074789 45 H 3.458523 3.834252 6.737498 2.732530 2.040991 46 H 4.225578 4.648899 5.545417 2.588089 5.124802 47 H 3.521832 4.385689 6.632689 3.925127 5.936080 48 H 4.644705 3.483512 4.930927 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375377 6.341152 0.000000 9 N 9.019459 11.061578 7.619272 0.000000 10 C 1.321260 1.358072 5.647921 9.746215 0.000000 11 C 2.204717 1.319584 5.592621 11.178467 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273617 4.331231 2.941166 9.944820 4.230187 14 C 4.587167 5.834326 2.469414 10.024800 5.678488 15 C 5.694834 6.820099 3.160429 10.332946 6.692420 16 C 4.670927 6.373360 1.303110 8.881513 5.928019 17 C 5.933959 7.965173 2.304645 7.761420 7.254161 18 C 5.140757 7.267133 1.375899 6.858050 6.437807 19 C 8.085566 10.192739 6.473620 1.162818 8.901638 20 C 5.499958 7.730957 2.454549 5.391183 6.706155 21 C 6.380889 8.643413 3.723888 4.831690 7.550410 22 C 7.094457 9.343266 4.867315 3.508666 8.146000 23 C 7.033837 9.216242 5.076317 2.592560 7.976376 24 C 6.240103 8.360881 4.238349 3.511626 7.175129 25 C 5.423070 7.579051 2.857528 4.834713 6.499682 26 C 3.993675 4.247008 4.401536 11.272728 4.574371 27 C 4.330987 4.251171 5.169165 11.432375 4.625691 28 C 5.405792 4.795025 6.524595 12.744366 5.455643 29 C 6.107703 5.300728 7.194161 13.836084 6.161863 30 C 5.873900 5.293114 6.667719 13.713282 6.122767 31 C 4.886858 4.789384 5.334117 12.496527 5.381589 32 H 2.099530 2.149402 6.262774 9.416480 1.081321 33 H 3.232166 2.148167 6.087739 12.132085 3.144527 34 H 3.170857 4.892427 1.907556 8.095988 4.262612 35 H 5.080706 6.104590 3.318466 10.928647 6.122772 36 H 6.794640 8.857542 3.347899 7.720115 8.104373 37 H 6.739619 8.973706 4.064447 5.637740 7.944513 38 H 7.913306 10.150594 5.828676 3.485938 8.936290 39 H 6.520303 8.504416 4.881304 3.491962 7.321293 40 H 5.048314 7.074841 2.508212 5.652096 6.090970 41 H 4.104024 4.282643 4.916500 10.620904 4.393502 42 H 7.047709 6.010594 8.270986 14.835609 6.974872 43 H 6.678196 5.999541 7.427549 14.627652 6.913144 44 H 3.256401 3.979086 4.063089 10.900286 4.124872 45 H 2.506531 4.195760 2.736965 9.142523 3.746152 46 H 5.570236 6.812846 2.964505 9.588497 6.541285 47 H 6.602709 7.828141 3.475376 10.541081 7.667527 48 H 6.034199 6.809732 4.161722 11.278799 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150886 4.730085 4.783749 3.914677 4.694592 18 C 6.590871 4.327563 4.230882 3.663404 4.349266 19 C 10.221032 8.882969 8.861728 8.894290 9.233793 20 C 7.277404 5.294031 5.231031 4.918119 5.468132 21 C 8.253121 6.317516 6.466841 6.131351 6.768046 22 C 9.116568 7.394223 7.528693 7.325894 7.875909 23 C 9.111756 7.595101 7.563948 7.518566 7.907937 24 C 8.235306 6.768334 6.540722 6.572194 6.834910 25 C 7.275265 5.577289 5.290909 5.211968 5.527400 26 C 3.188172 2.501648 1.520204 2.534989 3.004010 27 C 3.525726 3.553686 2.528182 3.633132 3.692254 28 C 4.165965 4.686672 3.803838 4.786864 4.705521 29 C 4.505561 5.043331 4.345421 5.136837 5.146982 30 C 4.240299 4.364081 3.843954 4.426716 4.675321 31 C 3.591777 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579652 7.535395 33 H 1.080788 2.853930 3.505576 4.809974 5.814143 34 H 4.282810 2.642693 1.921561 2.497050 3.079452 35 H 4.889792 2.751742 2.170915 1.093524 2.159505 36 H 8.072160 5.684334 5.842792 4.953398 5.700145 37 H 8.499240 6.460293 6.755592 6.299392 7.056411 38 H 9.950485 8.249557 8.489066 8.260850 8.862816 39 H 8.485717 7.238746 6.889363 7.048740 7.169128 40 H 6.736996 5.109276 4.582961 4.582313 4.738367 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330233 6.088013 5.429666 6.191297 6.119752 43 H 4.920543 5.047145 4.693797 5.099734 5.388940 44 H 2.746480 1.091034 2.192448 2.825206 4.236732 45 H 3.313550 1.091400 2.182634 2.745148 4.180797 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768582 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720988 10.219640 6.713638 27 C 4.871669 7.220420 6.527388 10.446383 7.324447 28 C 6.132548 8.521002 7.886760 11.780873 8.709601 29 C 6.577332 8.975921 8.529582 12.832525 9.505162 30 C 5.863232 8.196117 7.934669 12.657112 9.049312 31 C 4.511315 6.823768 6.573834 11.418095 7.715334 32 H 6.709693 7.846638 6.941194 8.667719 6.993605 33 H 5.682922 7.575804 7.146219 11.145569 7.982353 34 H 2.442892 4.162615 3.138760 7.033591 3.729525 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251182 9.678281 6.859641 42 H 7.645711 10.047733 9.610020 13.848986 10.578391 43 H 6.506571 8.755400 8.635981 13.553267 9.826391 44 H 3.375465 5.095134 4.964192 9.808025 6.071040 45 H 2.547182 3.860278 3.476799 8.050790 4.410019 46 H 2.756531 4.804560 4.176137 8.526366 5.058092 47 H 2.705174 4.535848 4.423701 9.433430 5.598727 48 H 3.435112 5.728540 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388508 10.305499 9.085040 31 C 8.911247 10.036676 10.119143 9.086601 7.831771 32 H 7.742250 8.164452 7.888713 7.145805 6.668415 33 H 8.991497 9.939593 9.986776 9.087237 8.046049 34 H 5.048915 5.935820 5.782130 4.674053 3.489233 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973115 8.595520 7.334660 6.366741 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999374 12.151554 12.255784 11.218369 9.964486 44 H 7.016463 8.170916 8.492095 7.731320 6.503116 45 H 5.328549 6.429553 6.742485 6.043616 4.859902 46 H 6.422601 7.400980 7.263573 6.095627 4.868595 47 H 6.813662 7.961509 8.092926 7.108693 5.797743 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260272 7.057569 7.125561 33 H 3.000163 3.427934 3.797848 3.820747 3.430386 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274262 9.082171 10.454837 11.099895 10.456300 38 H 9.984004 10.556223 11.941821 12.773663 12.313377 39 H 8.093608 8.125637 9.411454 10.547165 10.529603 40 H 5.852836 6.089162 7.434677 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724072 3.956237 4.883209 4.933527 4.008667 45 H 3.452446 4.467315 5.684738 6.103759 5.406185 46 H 3.330109 3.688421 4.793550 5.499668 5.265418 47 H 4.012443 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421683 0.000000 33 H 2.990285 4.159761 0.000000 34 H 4.430393 4.888550 4.860075 0.000000 35 H 2.817955 7.099217 4.752641 3.499154 0.000000 36 H 7.822144 8.645554 8.506088 5.201001 5.216191 37 H 9.076260 8.204521 9.175978 5.577197 6.812328 38 H 10.968141 8.909846 10.780428 6.957711 8.937256 39 H 9.388506 7.201553 9.357906 4.970946 8.063244 40 H 7.082247 6.331661 7.461550 2.719899 5.603259 41 H 3.370755 5.081252 3.987909 3.169894 4.529553 42 H 3.392128 7.823574 4.583120 6.932385 6.068621 43 H 2.137027 7.935685 3.984616 6.554314 4.568291 44 H 2.780800 5.160711 2.713972 3.632721 2.584769 45 H 4.089260 4.593531 3.805503 2.543558 3.046179 46 H 4.263646 7.273950 6.122481 2.643118 3.063190 47 H 4.440394 8.506656 6.753644 3.897120 2.522328 48 H 3.087824 7.768076 5.614739 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745222 10.012460 7.276044 5.403249 42 H 11.085201 12.184458 13.844613 11.523568 9.463387 43 H 9.702894 11.103596 13.066257 11.494739 9.198126 44 H 5.982624 7.017725 8.972879 8.257075 6.076027 45 H 4.760323 5.417553 7.242152 6.630673 4.570587 46 H 5.820740 6.868739 8.433149 6.315168 3.972596 47 H 5.435609 7.015765 8.903293 7.513989 5.114645 48 H 6.733548 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929205 4.489111 0.000000 45 H 4.542292 7.158947 6.056921 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761351 4.391125 47 H 4.920727 6.937290 6.025600 4.930395 4.837830 48 H 3.563346 5.200214 4.599528 4.427169 4.739131 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920203735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376463786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000016 0.000008 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000337 -0.000003133 -0.000002143 2 9 -0.000000299 -0.000001430 -0.000000879 3 9 0.000002398 0.000002882 0.000001479 4 8 0.000000697 0.000000721 0.000000522 5 7 -0.000002052 0.000000527 0.000001046 6 7 -0.000002289 0.000001571 0.000001404 7 7 -0.000002579 0.000002185 0.000002250 8 7 0.000000399 -0.000000894 -0.000000805 9 7 -0.000000300 0.000001576 0.000001239 10 6 -0.000002540 0.000002204 0.000002384 11 6 -0.000002313 0.000001296 0.000001515 12 6 -0.000001341 -0.000000283 0.000000044 13 6 0.000000131 -0.000000123 -0.000000107 14 6 0.000000862 -0.000001118 -0.000001127 15 6 0.000002420 -0.000001039 -0.000001318 16 6 0.000000450 -0.000001578 -0.000001187 17 6 -0.000000530 -0.000002667 -0.000001746 18 6 -0.000000147 -0.000001474 -0.000001083 19 6 -0.000000570 0.000001192 0.000000590 20 6 -0.000000204 -0.000000871 -0.000000563 21 6 -0.000000974 -0.000001318 -0.000000586 22 6 -0.000000881 -0.000000780 -0.000000286 23 6 -0.000000173 0.000000379 0.000000438 24 6 0.000000540 0.000000881 0.000000705 25 6 0.000000616 0.000000208 0.000000039 26 6 0.000000609 0.000000306 0.000000035 27 6 0.000001361 0.000001433 0.000000690 28 6 0.000001778 0.000001818 0.000000834 29 6 0.000001455 0.000001123 0.000000459 30 6 0.000000734 0.000000035 -0.000000177 31 6 0.000000391 -0.000000433 -0.000000351 32 1 -0.000002985 0.000002956 0.000002847 33 1 -0.000002080 0.000000895 0.000001124 34 1 0.000000566 0.000000493 0.000000196 35 1 0.000000447 -0.000001876 -0.000001474 36 1 -0.000000922 -0.000003309 -0.000002131 37 1 -0.000001644 -0.000002145 -0.000001152 38 1 -0.000001685 -0.000001036 -0.000000391 39 1 0.000001087 0.000001780 0.000000959 40 1 0.000001188 0.000000636 0.000000132 41 1 0.000001617 0.000001989 0.000001004 42 1 0.000001746 0.000001463 0.000000608 43 1 0.000000474 -0.000000546 -0.000000508 44 1 -0.000001801 -0.000000960 -0.000000298 45 1 -0.000001733 -0.000000709 -0.000000120 46 1 0.000002800 -0.000000297 -0.000000909 47 1 0.000002833 -0.000001779 -0.000001970 48 1 0.000002779 -0.000000750 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000053 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 81 DE= 6.68D-11 DEPred=-8.27D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00256 0.00278 0.00326 0.00433 0.00855 Eigenvalues --- 0.01008 0.01195 0.01354 0.01487 0.01629 Eigenvalues --- 0.01825 0.01911 0.02057 0.02068 0.02088 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02437 Eigenvalues --- 0.02487 0.02540 0.03224 0.03375 0.04511 Eigenvalues --- 0.04546 0.04778 0.05248 0.05496 0.05530 Eigenvalues --- 0.05662 0.06009 0.06386 0.06578 0.07149 Eigenvalues --- 0.07361 0.08234 0.09061 0.09361 0.12676 Eigenvalues --- 0.14752 0.15473 0.15833 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16012 0.16042 0.16115 0.16849 0.18368 Eigenvalues --- 0.19342 0.21023 0.21172 0.22026 0.22175 Eigenvalues --- 0.22903 0.22937 0.23290 0.23529 0.23809 Eigenvalues --- 0.24118 0.24386 0.24745 0.24949 0.24975 Eigenvalues --- 0.25013 0.25134 0.25363 0.25882 0.26925 Eigenvalues --- 0.28503 0.28992 0.29683 0.30387 0.31526 Eigenvalues --- 0.32509 0.32726 0.33489 0.34425 0.34495 Eigenvalues --- 0.34635 0.34735 0.34900 0.35265 0.35336 Eigenvalues --- 0.35361 0.35385 0.35400 0.35438 0.35446 Eigenvalues --- 0.35677 0.35902 0.35984 0.36074 0.36468 Eigenvalues --- 0.39307 0.41199 0.41438 0.41846 0.42320 Eigenvalues --- 0.42937 0.44103 0.45386 0.46163 0.46516 Eigenvalues --- 0.46722 0.46920 0.47046 0.47239 0.47727 Eigenvalues --- 0.47863 0.47980 0.48687 0.51085 0.51657 Eigenvalues --- 0.52623 0.53148 0.54306 0.55550 0.58921 Eigenvalues --- 0.63873 0.64994 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.22135442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55773015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 -0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89509 0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00002 -0.00002 0.90991 D31 3.03478 -0.00000 0.00000 -0.00002 -0.00002 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00002 -0.00002 -1.13512 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08991 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00001 -0.00001 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02773 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.409477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996308 7.972870 6.691879 2 9 0 -2.042499 10.785562 2.824373 3 9 0 2.437546 9.519127 0.032412 4 8 0 1.047519 8.397421 4.476813 5 7 0 1.088619 11.135371 5.110547 6 7 0 2.078637 10.843440 5.978912 7 7 0 2.756079 12.416593 4.498245 8 7 0 -0.525811 7.362381 6.471547 9 7 0 3.815713 4.289789 11.927155 10 6 0 3.051731 11.639077 5.571752 11 6 0 1.512256 12.064721 4.232927 12 6 0 -0.149025 10.399699 5.133795 13 6 0 -0.089737 9.166107 4.189697 14 6 0 -1.387743 8.311806 4.361174 15 6 0 -1.367160 7.088615 3.437480 16 6 0 -1.515320 7.866025 5.789412 17 6 0 -2.201026 7.294459 8.052823 18 6 0 -0.885718 7.039709 7.759743 19 6 0 3.020139 4.760564 11.221762 20 6 0 0.115653 6.462885 8.663405 21 6 0 -0.086661 6.433749 10.050951 22 6 0 0.860679 5.874085 10.893467 23 6 0 2.039621 5.337508 10.355803 24 6 0 2.257473 5.370862 8.971706 25 6 0 1.301107 5.929668 8.137432 26 6 0 0.045824 9.650213 2.755024 27 6 0 1.187283 9.343374 2.014956 28 6 0 1.327441 9.829052 0.722523 29 6 0 0.361934 10.624953 0.121473 30 6 0 -0.782147 10.938183 0.849593 31 6 0 -0.919451 10.450146 2.139858 32 1 0 4.009164 11.663258 6.073743 33 1 0 0.888040 12.447562 3.438013 34 1 0 0.883793 7.976150 5.342363 35 1 0 -2.247600 8.940692 4.114307 36 1 0 -2.738622 7.099947 8.970152 37 1 0 -0.983368 6.870263 10.480061 38 1 0 0.701959 5.856543 11.966863 39 1 0 3.172429 4.956786 8.560391 40 1 0 1.461731 5.952156 7.064904 41 1 0 1.964081 8.734166 2.460241 42 1 0 0.507692 10.988521 -0.889984 43 1 0 -1.569453 11.556202 0.430760 44 1 0 -0.968700 11.062322 4.851981 45 1 0 -0.299202 10.072557 6.164124 46 1 0 -0.480911 6.483543 3.640645 47 1 0 -2.257155 6.472976 3.592359 48 1 0 -1.339882 7.401359 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630259 4.240517 4.789895 0.000000 5 N 5.402652 3.892667 5.497208 2.810636 0.000000 6 N 5.873973 5.190205 6.102743 3.050002 1.348857 7 N 7.592671 5.337458 5.332957 4.367307 2.190175 8 N 2.554329 5.226891 7.409149 2.743290 4.323674 9 N 9.347557 12.624355 13.066377 8.946682 10.038185 10 C 7.160624 5.850449 5.962860 3.965361 2.078519 11 C 6.566341 4.031942 4.998053 3.704666 1.346617 12 C 4.052671 3.011239 5.787042 2.423316 1.439971 13 C 4.016576 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901579 2.439509 3.829680 15 C 3.745283 3.807808 5.654879 2.936642 5.020582 16 C 1.737581 4.194409 7.176415 2.928044 4.234380 17 C 1.716066 6.288849 9.528509 4.955544 5.850756 18 C 2.542776 6.302970 8.769449 4.044554 5.262194 19 C 8.187575 11.508564 12.173122 7.912793 9.039684 20 C 3.981365 7.578750 9.445943 4.705142 5.949924 21 C 4.703010 8.659503 10.782499 6.017755 6.920557 22 C 6.077383 9.882374 11.564400 6.897505 7.821460 23 C 6.762400 10.152213 11.145254 6.701482 7.876061 24 C 6.290490 9.251942 9.856546 5.552306 7.035931 25 C 4.973135 7.936498 8.936837 4.422018 6.025489 26 C 5.250416 2.378007 3.626311 2.353176 2.973483 27 C 6.422953 3.628575 2.350430 2.641042 3.578222 28 C 7.600883 4.085240 1.343368 4.027732 4.584568 29 C 7.841018 3.621155 2.353497 4.939728 5.067490 30 C 6.915771 2.347666 3.612191 4.791647 4.657722 31 C 5.583110 1.357314 4.071554 3.680218 3.650598 32 H 7.942146 6.924693 6.600375 4.689052 3.120255 33 H 6.760079 3.424449 4.751295 4.184277 2.135287 34 H 4.108088 4.774542 5.743736 0.976449 3.174330 35 H 2.853265 2.260429 6.240757 3.359221 4.115758 36 H 2.453349 7.199926 10.607937 6.017341 6.769709 37 H 4.429220 8.663768 11.308072 6.518873 7.163516 38 H 6.780963 10.743015 12.603884 7.916837 8.661673 39 H 7.116278 9.699072 9.699558 5.747070 7.376896 40 H 4.908823 7.322810 7.945529 3.584565 5.551976 41 H 6.564434 4.515917 2.595127 2.240546 3.681894 42 H 8.880136 4.510113 2.595046 5.983956 6.030375 43 H 7.353761 2.558719 4.512693 5.761683 5.398412 44 H 4.128090 2.311024 6.100180 3.362675 2.074790 45 H 3.458553 3.834240 6.737504 2.732537 2.040991 46 H 4.225559 4.648895 5.545403 2.588090 5.124797 47 H 3.521797 4.385691 6.632682 3.925127 5.936078 48 H 4.644687 3.483509 4.930922 3.323395 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375342 6.341118 0.000000 9 N 9.019389 11.061485 7.619272 0.000000 10 C 1.321260 1.358072 5.647882 9.746119 0.000000 11 C 2.204717 1.319584 5.592597 11.178400 2.084132 12 C 2.423553 3.593246 3.340187 9.959914 3.460160 13 C 3.273619 4.331227 2.941161 9.944811 4.230187 14 C 4.587161 5.834323 2.469415 10.024802 5.678483 15 C 5.694832 6.820093 3.160440 10.332965 6.692415 16 C 4.670915 6.373353 1.303110 8.881513 5.928006 17 C 5.933961 7.965185 2.304645 7.761420 7.254162 18 C 5.140733 7.267113 1.375900 6.858049 6.437779 19 C 8.085499 10.192654 6.473620 1.162818 8.901548 20 C 5.499917 7.730915 2.454549 5.391183 6.706105 21 C 6.380862 8.643387 3.723888 4.831690 7.550375 22 C 7.094418 9.343223 4.867315 3.508665 8.145949 23 C 7.033775 9.216168 5.076317 2.592559 7.976295 24 C 6.240025 8.360788 4.238350 3.511625 7.175029 25 C 5.422999 7.578972 2.857528 4.834712 6.499596 26 C 3.993691 4.247018 4.401532 11.272719 4.574387 27 C 4.331011 4.251179 5.169162 11.432369 4.625713 28 C 5.405821 4.795044 6.524591 12.744360 5.455675 29 C 6.107732 5.300758 7.194158 13.836076 6.161899 30 C 5.873923 5.293146 6.667716 13.713272 6.122798 31 C 4.886874 4.789407 5.334114 12.496517 5.381611 32 H 2.099530 2.149402 6.262730 9.416363 1.081321 33 H 3.232165 2.148167 6.087723 12.132026 3.144527 34 H 3.170836 4.892395 1.907551 8.095980 4.262583 35 H 5.080702 6.104597 3.318464 10.928644 6.122772 36 H 6.794648 8.857563 3.347899 7.720114 8.104382 37 H 6.739612 8.973704 4.064446 5.637739 7.944502 38 H 7.913276 10.150562 5.828676 3.485938 8.936250 39 H 6.520208 8.504299 4.881304 3.491962 7.321171 40 H 5.048229 7.074746 2.508212 5.652095 6.090868 41 H 4.104048 4.282638 4.916496 10.620899 4.393518 42 H 7.047740 6.010628 8.270983 14.835601 6.974912 43 H 6.678217 5.999578 7.427546 14.627641 6.913177 44 H 3.256401 3.979090 4.063091 10.900270 4.124874 45 H 2.506529 4.195760 2.736954 9.142508 3.746151 46 H 5.570232 6.812831 2.964520 9.588523 6.541274 47 H 6.602703 7.828137 3.475388 10.541103 7.667521 48 H 6.034205 6.809735 4.161732 11.278820 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312132 1.554537 0.000000 14 C 4.744557 2.547678 1.563347 0.000000 15 C 5.803914 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952304 2.506309 1.501619 2.481512 17 C 7.150907 4.730111 4.783759 3.914677 4.694581 18 C 6.590862 4.327569 4.230884 3.663405 4.349268 19 C 10.220971 8.882950 8.861720 8.894291 9.233811 20 C 7.277377 5.294026 5.231028 4.918120 5.468141 21 C 8.253107 6.317521 6.466845 6.131352 6.768052 22 C 9.116541 7.394221 7.528693 7.325895 7.875918 23 C 9.111703 7.595085 7.563941 7.518567 7.907953 24 C 8.235236 6.768308 6.540709 6.572195 6.834931 25 C 7.275206 5.577266 5.290897 5.211969 5.527419 26 C 3.188177 2.501648 1.520205 2.534988 3.004007 27 C 3.525725 3.553688 2.528182 3.633130 3.692248 28 C 4.165971 4.686674 3.803839 4.786861 4.705514 29 C 4.505578 5.043331 4.345421 5.136835 5.146975 30 C 4.240321 4.364080 3.843954 4.426715 4.675316 31 C 3.591795 3.091885 2.557151 3.118659 3.630999 32 H 3.127990 4.446416 5.156198 6.579645 7.535390 33 H 1.080788 2.853931 3.505570 4.809978 5.814141 34 H 4.282783 2.642689 1.921561 2.497053 3.079462 35 H 4.889801 2.751740 2.170915 1.093524 2.159505 36 H 8.072190 5.684365 5.842804 4.953398 5.700131 37 H 8.499248 6.460310 6.755602 6.299393 7.056410 38 H 9.950468 8.249561 8.489069 8.260852 8.862822 39 H 8.485627 7.238710 6.889345 7.048741 7.169154 40 H 6.736921 5.109242 4.582941 4.582314 4.738392 41 H 3.799890 3.793035 2.719515 3.876424 3.841875 42 H 5.330251 6.088013 5.429666 6.191295 6.119746 43 H 4.920569 5.047143 4.693797 5.099733 5.388936 44 H 2.746484 1.091034 2.192448 2.825213 4.236736 45 H 3.313551 1.091400 2.182634 2.745141 4.180793 46 H 5.955927 4.204275 2.765976 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452932 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219632 6.713636 27 C 4.871667 7.220425 6.527388 10.446377 7.324445 28 C 6.132547 8.521006 7.886760 11.780867 8.709600 29 C 6.577331 8.975926 8.529582 12.832518 9.505160 30 C 5.863233 8.196125 7.934671 12.657103 9.049310 31 C 4.511317 6.823778 6.573836 11.418086 7.715332 32 H 6.709675 7.846631 6.941158 8.667610 6.993544 33 H 5.682930 7.575834 7.146219 11.145516 7.982335 34 H 2.442893 4.162620 3.138761 7.033584 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670263 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024121 2.678823 4.596520 2.151273 41 H 4.893187 7.120242 6.251181 9.678276 6.859640 42 H 7.645710 10.047738 9.610020 13.848979 10.578390 43 H 6.506573 8.755409 8.635983 13.553257 9.826389 44 H 3.375483 5.095175 4.964210 9.808012 6.071046 45 H 2.547182 3.860304 3.476804 8.050777 4.410017 46 H 2.756530 4.804550 4.176142 8.526391 5.058106 47 H 2.705170 4.535827 4.423700 9.433450 5.598735 48 H 3.435112 5.728530 5.400642 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963621 7.864564 6.662470 27 C 8.640953 9.537851 9.292103 8.082235 7.010782 28 C 10.027329 10.922808 10.652759 9.422815 8.377754 29 C 10.787120 11.783689 11.641015 10.465426 9.337202 30 C 10.268330 11.367646 11.388502 10.305487 9.085030 31 C 8.911249 10.036675 10.119136 9.086589 7.831761 32 H 7.742204 8.164387 7.888616 7.145688 6.668316 33 H 8.991492 9.939574 9.986733 9.087176 8.045999 34 H 5.048919 5.935820 5.782123 4.674040 3.489219 35 H 6.796923 8.063652 8.385671 7.525536 6.151839 36 H 2.940212 4.261085 5.278051 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595516 7.334648 6.366729 42 H 11.866055 12.850361 12.678663 11.483586 10.378619 43 H 10.999376 12.151553 12.255777 11.218358 9.964477 44 H 7.016478 8.170923 8.492087 7.731302 6.503103 45 H 5.328557 6.429555 6.742474 6.043595 4.859883 46 H 6.422611 7.400995 7.263596 6.095655 4.868620 47 H 6.813662 7.961516 8.092944 7.108719 5.797767 48 H 7.822462 8.915000 8.895404 7.770296 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460643 6.260312 7.057611 7.125597 33 H 3.000160 3.427917 3.797835 3.820749 3.430403 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045720 5.007425 5.058569 4.098278 36 H 7.272194 8.295809 9.591886 10.016897 9.192569 37 H 8.274271 9.082181 10.454847 11.099904 10.456308 38 H 9.984008 10.556229 11.941827 12.773668 12.313379 39 H 8.093590 8.125619 9.411436 10.547148 10.529586 40 H 5.852818 6.089143 7.434659 8.441316 8.278016 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724066 3.956230 4.883200 4.933516 4.008656 45 H 3.452445 4.467320 5.684742 6.103759 5.406180 46 H 3.330101 3.688410 4.793538 5.499657 5.265409 47 H 4.012440 4.753056 5.687577 6.012120 5.443941 48 H 2.666548 3.209197 3.973677 4.293687 3.897983 31 32 33 34 35 31 C 0.000000 32 H 6.421707 0.000000 33 H 2.990301 4.159762 0.000000 34 H 4.430393 4.888520 4.860051 0.000000 35 H 2.817956 7.099214 4.752657 3.499155 0.000000 36 H 7.822156 8.645554 8.506129 5.201007 5.216193 37 H 9.076267 8.204500 9.175995 5.577205 6.812326 38 H 10.968143 8.909792 10.780419 6.957714 8.937254 39 H 9.388488 7.201410 9.357826 4.970927 8.063243 40 H 7.082232 6.331548 7.461485 2.719873 5.603259 41 H 3.370755 5.081274 3.987883 3.169896 4.529553 42 H 3.392128 7.823622 4.583123 6.932386 6.068622 43 H 2.137027 7.935722 3.984641 6.554315 4.568292 44 H 2.780790 5.160712 2.713979 3.632721 2.584775 45 H 4.089254 4.593530 3.805506 2.543559 3.046165 46 H 4.263639 7.273938 6.122467 2.643130 3.063190 47 H 4.440393 8.506647 6.753647 3.897127 2.522330 48 H 3.087819 7.768082 5.614739 3.740216 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480671 0.000000 41 H 8.195427 8.745234 10.012469 7.276025 5.403227 42 H 11.085208 12.184467 13.844618 11.523551 9.463372 43 H 9.702906 11.103602 13.066258 11.494722 9.198113 44 H 5.982672 7.017753 8.972891 8.257046 6.076003 45 H 4.760354 5.417572 7.242159 6.630643 4.570558 46 H 5.820727 6.868743 8.433162 6.315202 3.972628 47 H 5.435583 7.015755 8.903295 7.514024 5.114678 48 H 6.733535 8.114914 9.912833 8.025317 5.639170 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929194 4.489100 0.000000 45 H 4.542301 7.158946 6.056914 1.774706 0.000000 46 H 3.526562 6.465196 6.100833 4.761354 4.391126 47 H 4.920722 6.937285 6.025598 4.930402 4.837824 48 H 3.563344 5.200208 4.599522 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335673 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4923157852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379418147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000018 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000175 -0.000003016 -0.000002113 2 9 -0.000000326 -0.000001466 -0.000001011 3 9 0.000002401 0.000002906 0.000001484 4 8 0.000000706 0.000000895 0.000000227 5 7 -0.000001901 0.000000791 0.000000925 6 7 -0.000002214 0.000001120 0.000001646 7 7 -0.000002885 0.000002293 0.000002248 8 7 0.000000373 -0.000001000 -0.000000727 9 7 -0.000000320 0.000001535 0.000001229 10 6 -0.000002821 0.000002304 0.000002162 11 6 -0.000001961 0.000001316 0.000001373 12 6 -0.000001446 -0.000000368 0.000000179 13 6 0.000000398 -0.000000065 -0.000000120 14 6 0.000000702 -0.000001337 -0.000001053 15 6 0.000002437 -0.000001004 -0.000001321 16 6 0.000000195 -0.000001565 -0.000001323 17 6 -0.000000522 -0.000002611 -0.000001793 18 6 -0.000000149 -0.000001550 -0.000000959 19 6 -0.000000194 0.000001048 0.000000915 20 6 -0.000000188 -0.000000814 -0.000000572 21 6 -0.000001041 -0.000001299 -0.000000717 22 6 -0.000001138 -0.000000617 -0.000000183 23 6 -0.000000279 0.000000390 0.000000346 24 6 0.000000548 0.000000865 0.000000374 25 6 0.000000572 0.000000291 0.000000039 26 6 0.000000695 0.000000367 0.000000092 27 6 0.000001374 0.000001444 0.000000669 28 6 0.000001824 0.000001773 0.000000845 29 6 0.000001366 0.000001151 0.000000489 30 6 0.000000744 0.000000016 -0.000000185 31 6 0.000000390 -0.000000333 -0.000000350 32 1 -0.000003037 0.000002942 0.000002849 33 1 -0.000002081 0.000000831 0.000001179 34 1 0.000000484 0.000000473 0.000000303 35 1 0.000000472 -0.000001907 -0.000001443 36 1 -0.000000908 -0.000003288 -0.000002147 37 1 -0.000001607 -0.000002149 -0.000001122 38 1 -0.000001668 -0.000001036 -0.000000299 39 1 0.000001148 0.000001707 0.000000952 40 1 0.000001192 0.000000582 0.000000149 41 1 0.000001637 0.000001973 0.000001043 42 1 0.000001748 0.000001460 0.000000612 43 1 0.000000489 -0.000000562 -0.000000519 44 1 -0.000001718 -0.000000988 -0.000000225 45 1 -0.000001725 -0.000000643 -0.000000004 46 1 0.000002788 -0.000000312 -0.000000921 47 1 0.000002841 -0.000001778 -0.000001991 48 1 0.000002778 -0.000000764 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001411 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 0.000000051 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 82 DE= -5.05D-11 DEPred=-1.41D-11 R= 3.58D+00 Trust test= 3.58D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00226 0.00289 0.00320 0.00447 0.00856 Eigenvalues --- 0.01009 0.01178 0.01353 0.01508 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02184 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02230 0.02238 0.02244 0.02264 0.02439 Eigenvalues --- 0.02488 0.02539 0.03231 0.03377 0.04525 Eigenvalues --- 0.04569 0.04779 0.05249 0.05495 0.05534 Eigenvalues --- 0.05662 0.06000 0.06405 0.06588 0.07155 Eigenvalues --- 0.07374 0.08234 0.09076 0.09355 0.12684 Eigenvalues --- 0.14760 0.15488 0.15837 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16013 0.16043 0.16117 0.16826 0.18380 Eigenvalues --- 0.19345 0.21022 0.21186 0.22026 0.22173 Eigenvalues --- 0.22904 0.22939 0.23293 0.23533 0.23810 Eigenvalues --- 0.24121 0.24421 0.24749 0.24953 0.24975 Eigenvalues --- 0.25013 0.25136 0.25359 0.25882 0.26886 Eigenvalues --- 0.28504 0.28999 0.29677 0.30385 0.31625 Eigenvalues --- 0.32527 0.32726 0.33496 0.34428 0.34495 Eigenvalues --- 0.34647 0.34736 0.34900 0.35266 0.35332 Eigenvalues --- 0.35360 0.35389 0.35404 0.35438 0.35448 Eigenvalues --- 0.35679 0.35902 0.35985 0.36090 0.36475 Eigenvalues --- 0.39312 0.41131 0.41409 0.41827 0.42319 Eigenvalues --- 0.42936 0.44094 0.45386 0.46268 0.46529 Eigenvalues --- 0.46722 0.46920 0.47049 0.47252 0.47730 Eigenvalues --- 0.47861 0.47983 0.48690 0.51136 0.51589 Eigenvalues --- 0.52624 0.53193 0.54304 0.55575 0.58968 Eigenvalues --- 0.63895 0.65186 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.91067736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26400746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00002 0.00002 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13512 0.00000 0.00000 0.00002 0.00002 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08991 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00001 0.00001 1.09088 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02773 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 -0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00004 -0.00004 2.33740 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00004 -0.00004 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00004 -0.00004 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.398433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972917 6.691895 2 9 0 -2.042500 10.785546 2.824366 3 9 0 2.437566 9.519139 0.032426 4 8 0 1.047527 8.397426 4.476820 5 7 0 1.088604 11.135388 5.110537 6 7 0 2.078637 10.843469 5.978888 7 7 0 2.756035 12.416643 4.498223 8 7 0 -0.525810 7.362368 6.471547 9 7 0 3.815693 4.289730 11.927146 10 6 0 3.051713 11.639125 5.571722 11 6 0 1.512216 12.064751 4.232917 12 6 0 -0.149029 10.399698 5.133796 13 6 0 -0.089732 9.166105 4.189700 14 6 0 -1.387735 8.311797 4.361175 15 6 0 -1.367140 7.088602 3.437487 16 6 0 -1.515314 7.866026 5.789415 17 6 0 -2.201012 7.294503 8.052839 18 6 0 -0.885713 7.039718 7.759750 19 6 0 3.020123 4.760517 11.221756 20 6 0 0.115653 6.462880 8.663409 21 6 0 -0.086649 6.433762 10.050957 22 6 0 0.860686 5.874085 10.893469 23 6 0 2.039610 5.337475 10.355801 24 6 0 2.257450 5.370811 8.971701 25 6 0 1.301091 5.929632 8.137430 26 6 0 0.045831 9.650211 2.755027 27 6 0 1.187296 9.343379 2.014964 28 6 0 1.327456 9.829057 0.722531 29 6 0 0.361945 10.624950 0.121476 30 6 0 -0.782141 10.938173 0.849591 31 6 0 -0.919447 10.450136 2.139856 32 1 0 4.009150 11.663320 6.073701 33 1 0 0.887983 12.447584 3.438012 34 1 0 0.883798 7.976148 5.342366 35 1 0 -2.247594 8.940678 4.114301 36 1 0 -2.738604 7.100013 8.970175 37 1 0 -0.983342 6.870301 10.480071 38 1 0 0.701975 5.856558 11.966867 39 1 0 3.172393 4.956709 8.560381 40 1 0 1.461704 5.952105 7.064900 41 1 0 1.964096 8.734177 2.460253 42 1 0 0.507706 10.988518 -0.889981 43 1 0 -1.569450 11.556185 0.430753 44 1 0 -0.968715 11.062309 4.851988 45 1 0 -0.299193 10.072556 6.164128 46 1 0 -0.480891 6.483533 3.640661 47 1 0 -2.257135 6.472961 3.592362 48 1 0 -1.339856 7.401342 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789894 0.000000 5 N 5.402618 3.892657 5.497196 2.810644 0.000000 6 N 5.873954 5.190197 6.102712 3.050004 1.348857 7 N 7.592637 5.337435 5.332944 4.367329 2.190175 8 N 2.554329 5.226895 7.409152 2.743296 4.323698 9 N 9.347558 12.624368 13.066382 8.946690 10.038237 10 C 7.160601 5.850433 5.962828 3.965373 2.078518 11 C 6.566300 4.031921 4.998053 3.704686 1.346617 12 C 4.052633 3.011242 5.787040 2.423315 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472749 14 C 2.852113 2.984951 5.901582 2.439510 3.829682 15 C 3.745305 3.807811 5.654887 2.936639 5.020583 16 C 1.737580 4.194405 7.176417 2.928045 4.234382 17 C 1.716066 6.288835 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769450 4.044554 5.262202 19 C 8.187576 11.508575 12.173125 7.912800 9.039732 20 C 3.981365 7.578752 9.445945 4.705144 5.949946 21 C 4.703010 8.659503 10.782494 6.017751 6.920567 22 C 6.077384 9.882377 11.564395 6.897503 7.821481 23 C 6.762400 10.152222 11.145257 6.701488 7.876103 24 C 6.290490 9.251954 9.856556 5.552320 7.035988 25 C 4.973135 7.936508 8.936847 4.422032 6.025540 26 C 5.250404 2.378007 3.626311 2.353176 2.973475 27 C 6.422946 3.628575 2.350430 2.641041 3.578213 28 C 7.600877 4.085240 1.343368 4.027731 4.584555 29 C 7.841009 3.621154 2.353497 4.939727 5.067475 30 C 6.915758 2.347666 3.612191 4.791646 4.657708 31 C 5.583095 1.357314 4.071554 3.680218 3.650587 32 H 7.942130 6.924676 6.600333 4.689062 3.120255 33 H 6.760028 3.424422 4.751316 4.184299 2.135286 34 H 4.108080 4.774543 5.743734 0.976449 3.174349 35 H 2.853261 2.260427 6.240756 3.359221 4.115757 36 H 2.453349 7.199908 10.607934 6.017334 6.769681 37 H 4.429221 8.663763 11.308061 6.518862 7.163507 38 H 6.780964 10.743016 12.603875 7.916831 8.661686 39 H 7.116277 9.699089 9.699576 5.747091 7.376969 40 H 4.908822 7.322823 7.945548 3.584591 5.552041 41 H 6.564430 4.515917 2.595127 2.240545 3.681889 42 H 8.880128 4.510113 2.595046 5.983955 6.030359 43 H 7.353746 2.558719 4.512692 5.761683 5.398397 44 H 4.128033 2.311031 6.100189 3.362675 2.074789 45 H 3.458519 3.834251 6.737498 2.732530 2.040991 46 H 4.225580 4.648900 5.545417 2.588090 5.124802 47 H 3.521835 4.385690 6.632689 3.925127 5.936080 48 H 4.644707 3.483514 4.930926 3.323389 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375377 6.341152 0.000000 9 N 9.019459 11.061577 7.619272 0.000000 10 C 1.321260 1.358072 5.647921 9.746215 0.000000 11 C 2.204717 1.319584 5.592622 11.178467 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273617 4.331232 2.941166 9.944820 4.230187 14 C 4.587167 5.834327 2.469414 10.024800 5.678489 15 C 5.694834 6.820099 3.160428 10.332945 6.692420 16 C 4.670926 6.373359 1.303110 8.881513 5.928018 17 C 5.933956 7.965170 2.304645 7.761420 7.254158 18 C 5.140755 7.267132 1.375900 6.858050 6.437805 19 C 8.085566 10.192738 6.473620 1.162818 8.901637 20 C 5.499956 7.730956 2.454549 5.391183 6.706153 21 C 6.380887 8.643411 3.723888 4.831690 7.550408 22 C 7.094455 9.343265 4.867315 3.508665 8.145998 23 C 7.033836 9.216241 5.076317 2.592560 7.976375 24 C 6.240103 8.360881 4.238349 3.511626 7.175129 25 C 5.423070 7.579051 2.857528 4.834713 6.499681 26 C 3.993676 4.247009 4.401536 11.272727 4.574372 27 C 4.330988 4.251172 5.169165 11.432375 4.625692 28 C 5.405793 4.795027 6.524595 12.744366 5.455645 29 C 6.107704 5.300730 7.194161 13.836084 6.161865 30 C 5.873901 5.293116 6.667719 13.713282 6.122768 31 C 4.886859 4.789385 5.334117 12.496527 5.381589 32 H 2.099530 2.149401 6.262774 9.416479 1.081321 33 H 3.232166 2.148167 6.087740 12.132084 3.144527 34 H 3.170857 4.892427 1.907556 8.095987 4.262612 35 H 5.080707 6.104591 3.318466 10.928647 6.122773 36 H 6.794636 8.857537 3.347899 7.720115 8.104369 37 H 6.739617 8.973704 4.064447 5.637740 7.944511 38 H 7.913304 10.150593 5.828676 3.485938 8.936288 39 H 6.520303 8.504416 4.881304 3.491962 7.321293 40 H 5.048314 7.074841 2.508211 5.652096 6.090970 41 H 4.104026 4.282644 4.916500 10.620903 4.393504 42 H 7.047711 6.010596 8.270986 14.835608 6.974874 43 H 6.678196 5.999543 7.427549 14.627651 6.913145 44 H 3.256402 3.979087 4.063090 10.900286 4.124872 45 H 2.506531 4.195760 2.736966 9.142524 3.746152 46 H 5.570236 6.812847 2.964504 9.588495 6.541285 47 H 6.602709 7.828142 3.475376 10.541079 7.667528 48 H 6.034199 6.809733 4.161721 11.278797 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730082 4.783748 3.914677 4.694593 18 C 6.590870 4.327562 4.230882 3.663403 4.349266 19 C 10.221032 8.882969 8.861728 8.894290 9.233791 20 C 7.277403 5.294030 5.231031 4.918119 5.468131 21 C 8.253119 6.317515 6.466841 6.131351 6.768046 22 C 9.116567 7.394223 7.528693 7.325894 7.875908 23 C 9.111755 7.595102 7.563947 7.518566 7.907936 24 C 8.235306 6.768335 6.540722 6.572193 6.834909 25 C 7.275265 5.577289 5.290909 5.211967 5.527398 26 C 3.188173 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692254 28 C 4.165966 4.686673 3.803838 4.786864 4.705521 29 C 4.505563 5.043331 4.345421 5.136837 5.146982 30 C 4.240300 4.364081 3.843954 4.426716 4.675321 31 C 3.591778 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579652 7.535395 33 H 1.080788 2.853930 3.505576 4.809975 5.814144 34 H 4.282810 2.642693 1.921561 2.497050 3.079452 35 H 4.889792 2.751742 2.170915 1.093524 2.159505 36 H 8.072156 5.684331 5.842791 4.953398 5.700147 37 H 8.499238 6.460292 6.755592 6.299392 7.056411 38 H 9.950484 8.249557 8.489065 8.260850 8.862815 39 H 8.485717 7.238747 6.889363 7.048739 7.169126 40 H 6.736996 5.109277 4.582961 4.582312 4.738366 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330235 6.088013 5.429666 6.191297 6.119752 43 H 4.920544 5.047145 4.693797 5.099734 5.388941 44 H 2.746480 1.091034 2.192448 2.825206 4.236733 45 H 3.313550 1.091400 2.182634 2.745147 4.180797 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219639 6.713638 27 C 4.871668 7.220420 6.527387 10.446383 7.324447 28 C 6.132548 8.521001 7.886760 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832525 9.505162 30 C 5.863232 8.196116 7.934669 12.657111 9.049311 31 C 4.511314 6.823767 6.573834 11.418095 7.715334 32 H 6.709692 7.846634 6.941192 8.667718 6.993603 33 H 5.682922 7.575802 7.146218 11.145569 7.982353 34 H 2.442892 4.162614 3.138760 7.033591 3.729524 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848986 10.578391 43 H 6.506570 8.755398 8.635981 13.553267 9.826391 44 H 3.375464 5.095131 4.964192 9.808025 6.071040 45 H 2.547181 3.860275 3.476797 8.050791 4.410019 46 H 2.756531 4.804560 4.176136 8.526364 5.058091 47 H 2.705175 4.535850 4.423701 9.433428 5.598727 48 H 3.435112 5.728541 5.400639 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963627 7.864576 6.662481 27 C 8.640948 9.537848 9.292108 8.082247 7.010793 28 C 10.027325 10.922805 10.652763 9.422826 8.377765 29 C 10.787116 11.783688 11.641020 10.465438 9.337212 30 C 10.268328 11.367646 11.388508 10.305499 9.085040 31 C 8.911247 10.036676 10.119143 9.086601 7.831771 32 H 7.742248 8.164450 7.888712 7.145804 6.668414 33 H 8.991496 9.939592 9.986776 9.087237 8.046049 34 H 5.048915 5.935819 5.782129 4.674053 3.489233 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595520 7.334660 6.366741 42 H 11.866051 12.850359 12.678668 11.483597 10.378629 43 H 10.999374 12.151554 12.255784 11.218369 9.964486 44 H 7.016463 8.170916 8.492096 7.731321 6.503116 45 H 5.328549 6.429553 6.742486 6.043616 4.859903 46 H 6.422600 7.400978 7.263572 6.095625 4.868593 47 H 6.813662 7.961509 8.092926 7.108692 5.797743 48 H 7.822456 8.914989 8.895386 7.770273 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547442 5.460617 6.260274 7.057570 7.125563 33 H 3.000164 3.427936 3.797849 3.820748 3.430388 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272183 8.295803 9.591880 10.016888 9.192557 37 H 8.274261 9.082171 10.454837 11.099895 10.456300 38 H 9.984003 10.556223 11.941820 12.773663 12.313377 39 H 8.093608 8.125637 9.411454 10.547165 10.529603 40 H 5.852836 6.089162 7.434677 8.441332 8.278030 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724072 3.956237 4.883209 4.933526 4.008666 45 H 3.452446 4.467316 5.684738 6.103759 5.406185 46 H 3.330109 3.688422 4.793551 5.499669 5.265419 47 H 4.012443 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209199 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990286 4.159761 0.000000 34 H 4.430393 4.888550 4.860075 0.000000 35 H 2.817955 7.099217 4.752642 3.499154 0.000000 36 H 7.822142 8.645550 8.506085 5.201001 5.216191 37 H 9.076259 8.204518 9.175977 5.577197 6.812329 38 H 10.968141 8.909843 10.780427 6.957711 8.937257 39 H 9.388505 7.201553 9.357906 4.970945 8.063244 40 H 7.082247 6.331662 7.461550 2.719899 5.603258 41 H 3.370755 5.081254 3.987910 3.169894 4.529553 42 H 3.392128 7.823576 4.583122 6.932385 6.068621 43 H 2.137027 7.935687 3.984617 6.554314 4.568291 44 H 2.780799 5.160711 2.713972 3.632722 2.584769 45 H 4.089259 4.593531 3.805503 2.543558 3.046179 46 H 4.263646 7.273950 6.122482 2.643118 3.063190 47 H 4.440394 8.506656 6.753644 3.897120 2.522328 48 H 3.087825 7.768076 5.614740 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012460 7.276044 5.403249 42 H 11.085200 12.184458 13.844612 11.523568 9.463387 43 H 9.702892 11.103595 13.066256 11.494739 9.198126 44 H 5.982621 7.017725 8.972879 8.257076 6.076027 45 H 4.760319 5.417552 7.242152 6.630673 4.570587 46 H 5.820741 6.868739 8.433147 6.315166 3.972594 47 H 5.435612 7.015765 8.903292 7.513987 5.114643 48 H 6.733550 8.114914 9.912824 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929205 4.489111 0.000000 45 H 4.542293 7.158947 6.056921 1.774706 0.000000 46 H 3.526573 6.465209 6.100842 4.761352 4.391125 47 H 4.920727 6.937290 6.025600 4.930395 4.837830 48 H 3.563344 5.200215 4.599529 4.427169 4.739131 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920682585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376942659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000020 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3567 1024. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000332 -0.000003118 -0.000002113 2 9 -0.000000319 -0.000001432 -0.000000889 3 9 0.000002401 0.000002882 0.000001483 4 8 0.000000737 0.000000740 0.000000446 5 7 -0.000002056 0.000000471 0.000001113 6 7 -0.000002352 0.000001464 0.000001436 7 7 -0.000002476 0.000002100 0.000002395 8 7 0.000000462 -0.000000896 -0.000000824 9 7 -0.000000330 0.000001598 0.000001210 10 6 -0.000002560 0.000002404 0.000002193 11 6 -0.000002318 0.000001310 0.000001466 12 6 -0.000001284 -0.000000214 0.000000037 13 6 0.000000093 -0.000000164 -0.000000124 14 6 0.000000865 -0.000001108 -0.000001153 15 6 0.000002377 -0.000001042 -0.000001330 16 6 0.000000425 -0.000001587 -0.000001172 17 6 -0.000000558 -0.000002673 -0.000001767 18 6 -0.000000169 -0.000001472 -0.000001044 19 6 -0.000000370 0.000001067 0.000000771 20 6 -0.000000216 -0.000000870 -0.000000560 21 6 -0.000000990 -0.000001293 -0.000000621 22 6 -0.000001017 -0.000000720 -0.000000236 23 6 -0.000000234 0.000000411 0.000000376 24 6 0.000000575 0.000000877 0.000000577 25 6 0.000000569 0.000000229 0.000000015 26 6 0.000000626 0.000000322 0.000000053 27 6 0.000001364 0.000001435 0.000000692 28 6 0.000001772 0.000001833 0.000000821 29 6 0.000001455 0.000001111 0.000000476 30 6 0.000000735 0.000000032 -0.000000180 31 6 0.000000404 -0.000000416 -0.000000364 32 1 -0.000003026 0.000002930 0.000002854 33 1 -0.000002118 0.000000913 0.000001085 34 1 0.000000551 0.000000462 0.000000253 35 1 0.000000455 -0.000001884 -0.000001462 36 1 -0.000000920 -0.000003303 -0.000002134 37 1 -0.000001635 -0.000002145 -0.000001145 38 1 -0.000001671 -0.000001043 -0.000000350 39 1 0.000001122 0.000001754 0.000000957 40 1 0.000001200 0.000000630 0.000000121 41 1 0.000001623 0.000001985 0.000001007 42 1 0.000001746 0.000001463 0.000000606 43 1 0.000000472 -0.000000546 -0.000000510 44 1 -0.000001797 -0.000000957 -0.000000288 45 1 -0.000001739 -0.000000721 -0.000000080 46 1 0.000002822 -0.000000306 -0.000000902 47 1 0.000002855 -0.000001761 -0.000001971 48 1 0.000002781 -0.000000749 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001412 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 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 83 DE= -8.73D-11 DEPred=-1.40D-11 R= 6.24D+00 Trust test= 6.24D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00252 0.00278 0.00324 0.00437 0.00856 Eigenvalues --- 0.01009 0.01193 0.01354 0.01492 0.01629 Eigenvalues --- 0.01825 0.01911 0.02058 0.02068 0.02089 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02438 Eigenvalues --- 0.02487 0.02541 0.03226 0.03380 0.04518 Eigenvalues --- 0.04547 0.04779 0.05251 0.05496 0.05531 Eigenvalues --- 0.05662 0.06008 0.06390 0.06578 0.07153 Eigenvalues --- 0.07363 0.08235 0.09067 0.09362 0.12680 Eigenvalues --- 0.14786 0.15482 0.15834 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16013 0.16043 0.16115 0.16857 0.18368 Eigenvalues --- 0.19341 0.21021 0.21178 0.22026 0.22176 Eigenvalues --- 0.22905 0.22939 0.23291 0.23531 0.23809 Eigenvalues --- 0.24118 0.24393 0.24746 0.24948 0.24976 Eigenvalues --- 0.25013 0.25136 0.25369 0.25882 0.26934 Eigenvalues --- 0.28517 0.28994 0.29689 0.30390 0.31564 Eigenvalues --- 0.32517 0.32736 0.33487 0.34430 0.34495 Eigenvalues --- 0.34641 0.34732 0.34898 0.35266 0.35336 Eigenvalues --- 0.35361 0.35389 0.35405 0.35437 0.35449 Eigenvalues --- 0.35677 0.35903 0.35986 0.36075 0.36476 Eigenvalues --- 0.39313 0.41151 0.41463 0.41811 0.42318 Eigenvalues --- 0.42939 0.44105 0.45386 0.46242 0.46518 Eigenvalues --- 0.46719 0.46919 0.47049 0.47245 0.47727 Eigenvalues --- 0.47874 0.47988 0.48692 0.51106 0.51680 Eigenvalues --- 0.52622 0.53166 0.54293 0.55564 0.58968 Eigenvalues --- 0.63884 0.64978 1.26110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.42731272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51798709D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00879 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09088 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.997444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972880 6.691882 2 9 0 -2.042500 10.785558 2.824372 3 9 0 2.437550 9.519132 0.032416 4 8 0 1.047521 8.397421 4.476814 5 7 0 1.088616 11.135373 5.110545 6 7 0 2.078637 10.843445 5.978907 7 7 0 2.756070 12.416603 4.498242 8 7 0 -0.525811 7.362378 6.471547 9 7 0 3.815710 4.289779 11.927153 10 6 0 3.051727 11.639086 5.571746 11 6 0 1.512248 12.064727 4.232926 12 6 0 -0.149026 10.399698 5.133795 13 6 0 -0.089736 9.166106 4.189697 14 6 0 -1.387742 8.311804 4.361173 15 6 0 -1.367156 7.088612 3.437481 16 6 0 -1.515319 7.866025 5.789412 17 6 0 -2.201023 7.294468 8.052826 18 6 0 -0.885718 7.039711 7.759744 19 6 0 3.020136 4.760555 11.221761 20 6 0 0.115653 6.462884 8.663406 21 6 0 -0.086658 6.433753 10.050952 22 6 0 0.860681 5.874086 10.893467 23 6 0 2.039619 5.337502 10.355803 24 6 0 2.257468 5.370852 8.971705 25 6 0 1.301104 5.929660 8.137432 26 6 0 0.045825 9.650212 2.755025 27 6 0 1.187286 9.343376 2.014957 28 6 0 1.327444 9.829054 0.722525 29 6 0 0.361936 10.624953 0.121474 30 6 0 -0.782146 10.938181 0.849593 31 6 0 -0.919450 10.450143 2.139858 32 1 0 4.009161 11.663269 6.073735 33 1 0 0.888029 12.447567 3.438014 34 1 0 0.883794 7.976149 5.342363 35 1 0 -2.247599 8.940689 4.114306 36 1 0 -2.738618 7.099961 8.970157 37 1 0 -0.983362 6.870272 10.480063 38 1 0 0.701963 5.856548 11.966864 39 1 0 3.172421 4.956769 8.560388 40 1 0 1.461725 5.952144 7.064903 41 1 0 1.964085 8.734169 2.460243 42 1 0 0.507696 10.988521 -0.889983 43 1 0 -1.569453 11.556199 0.430759 44 1 0 -0.968703 11.062319 4.851982 45 1 0 -0.299201 10.072556 6.164125 46 1 0 -0.480907 6.483540 3.640648 47 1 0 -2.257151 6.472972 3.592359 48 1 0 -1.339877 7.401356 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402644 3.892665 5.497205 2.810638 0.000000 6 N 5.873969 5.190203 6.102735 3.050002 1.348857 7 N 7.592664 5.337454 5.332954 4.367313 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323678 9 N 9.347558 12.624357 13.066378 8.946684 10.038195 10 C 7.160618 5.850447 5.962852 3.965364 2.078519 11 C 6.566332 4.031939 4.998053 3.704671 1.346617 12 C 4.052663 3.011240 5.787041 2.423316 1.439971 13 C 4.016572 2.880976 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439510 3.829680 15 C 3.745288 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194408 7.176416 2.928044 4.234380 17 C 1.716066 6.288845 9.528508 4.955542 5.850751 18 C 2.542776 6.302969 8.769449 4.044554 5.262195 19 C 8.187575 11.508566 12.173122 7.912794 9.039692 20 C 3.981365 7.578750 9.445944 4.705142 5.949927 21 C 4.703010 8.659503 10.782498 6.017754 6.920558 22 C 6.077383 9.882374 11.564399 6.897504 7.821463 23 C 6.762400 10.152214 11.145254 6.701483 7.876068 24 C 6.290490 9.251944 9.856548 5.552309 7.035942 25 C 4.973135 7.936500 8.936839 4.422021 6.025499 26 C 5.250413 2.378007 3.626311 2.353176 2.973481 27 C 6.422952 3.628575 2.350430 2.641042 3.578220 28 C 7.600882 4.085240 1.343368 4.027731 4.584565 29 C 7.841016 3.621154 2.353497 4.939728 5.067487 30 C 6.915768 2.347666 3.612191 4.791647 4.657719 31 C 5.583107 1.357314 4.071554 3.680218 3.650596 32 H 7.942142 6.924690 6.600365 4.689054 3.120255 33 H 6.760068 3.424445 4.751299 4.184283 2.135287 34 H 4.108086 4.774542 5.743736 0.976449 3.174333 35 H 2.853264 2.260428 6.240757 3.359221 4.115758 36 H 2.453349 7.199922 10.607937 6.017340 6.769702 37 H 4.429221 8.663766 11.308070 6.518870 7.163512 38 H 6.780964 10.743015 12.603882 7.916836 8.661674 39 H 7.116278 9.699075 9.699562 5.747075 7.376911 40 H 4.908822 7.322812 7.945534 3.584571 5.551990 41 H 6.564433 4.515917 2.595127 2.240546 3.681892 42 H 8.880134 4.510113 2.595046 5.983955 6.030371 43 H 7.353757 2.558719 4.512693 5.761683 5.398410 44 H 4.128078 2.311026 6.100181 3.362675 2.074790 45 H 3.458545 3.834242 6.737502 2.732536 2.040991 46 H 4.225564 4.648896 5.545408 2.588089 5.124798 47 H 3.521806 4.385690 6.632685 3.925127 5.936079 48 H 4.644691 3.483509 4.930924 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375348 6.341125 0.000000 9 N 9.019401 11.061502 7.619272 0.000000 10 C 1.321260 1.358072 5.647889 9.746137 0.000000 11 C 2.204717 1.319584 5.592602 11.178412 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273619 4.331229 2.941162 9.944812 4.230187 14 C 4.587162 5.834325 2.469415 10.024801 5.678484 15 C 5.694832 6.820095 3.160437 10.332962 6.692416 16 C 4.670916 6.373354 1.303110 8.881513 5.928008 17 C 5.933959 7.965181 2.304646 7.761420 7.254160 18 C 5.140737 7.267116 1.375900 6.858050 6.437783 19 C 8.085511 10.192669 6.473620 1.162818 8.901564 20 C 5.499924 7.730923 2.454549 5.391183 6.706114 21 C 6.380865 8.643390 3.723888 4.831690 7.550380 22 C 7.094424 9.343230 4.867315 3.508665 8.145957 23 C 7.033786 9.216181 5.076317 2.592560 7.976310 24 C 6.240040 8.360806 4.238350 3.511625 7.175049 25 C 5.423013 7.578988 2.857528 4.834713 6.499613 26 C 3.993688 4.247016 4.401533 11.272720 4.574384 27 C 4.331006 4.251177 5.169163 11.432370 4.625708 28 C 5.405815 4.795041 6.524592 12.744361 5.455668 29 C 6.107726 5.300753 7.194158 13.836078 6.161892 30 C 5.873918 5.293141 6.667716 13.713274 6.122792 31 C 4.886871 4.789404 5.334114 12.496519 5.381607 32 H 2.099530 2.149402 6.262738 9.416384 1.081321 33 H 3.232165 2.148167 6.087726 12.132037 3.144527 34 H 3.170840 4.892402 1.907552 8.095981 4.262589 35 H 5.080703 6.104596 3.318465 10.928645 6.122772 36 H 6.794645 8.857556 3.347899 7.720115 8.104378 37 H 6.739611 8.973702 4.064447 5.637740 7.944502 38 H 7.913280 10.150566 5.828676 3.485938 8.936255 39 H 6.520227 8.504322 4.881304 3.491962 7.321195 40 H 5.048246 7.074765 2.508212 5.652096 6.090889 41 H 4.104042 4.282639 4.916497 10.620899 4.393514 42 H 7.047734 6.010621 8.270984 14.835602 6.974903 43 H 6.678213 5.999572 7.427546 14.627642 6.913171 44 H 3.256401 3.979089 4.063090 10.900273 4.124873 45 H 2.506529 4.195760 2.736956 9.142511 3.746151 46 H 5.570232 6.812835 2.964517 9.588518 6.541276 47 H 6.602704 7.828139 3.475386 10.541099 7.667522 48 H 6.034204 6.809735 4.161730 11.278816 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730104 4.783756 3.914677 4.694584 18 C 6.590863 4.327567 4.230884 3.663404 4.349268 19 C 10.220982 8.882953 8.861721 8.894291 9.233807 20 C 7.277381 5.294026 5.231029 4.918120 5.468139 21 C 8.253109 6.317519 6.466844 6.131352 6.768051 22 C 9.116545 7.394221 7.528693 7.325895 7.875917 23 C 9.111712 7.595088 7.563942 7.518567 7.907950 24 C 8.235250 6.768313 6.540712 6.572195 6.834927 25 C 7.275218 5.577271 5.290900 5.211969 5.527415 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692250 28 C 4.165970 4.686673 3.803839 4.786862 4.705517 29 C 4.505575 5.043330 4.345421 5.136836 5.146977 30 C 4.240318 4.364080 3.843954 4.426715 4.675317 31 C 3.591793 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156198 6.579646 7.535391 33 H 1.080788 2.853931 3.505572 4.809978 5.814143 34 H 4.282789 2.642690 1.921561 2.497053 3.079460 35 H 4.889799 2.751740 2.170915 1.093524 2.159505 36 H 8.072182 5.684358 5.842801 4.953398 5.700135 37 H 8.499245 6.460306 6.755599 6.299393 7.056411 38 H 9.950469 8.249559 8.489068 8.260852 8.862821 39 H 8.485645 7.238717 6.889348 7.048741 7.169149 40 H 6.736937 5.109250 4.582945 4.582314 4.738387 41 H 3.799892 3.793033 2.719515 3.876425 3.841877 42 H 5.330248 6.088012 5.429666 6.191296 6.119748 43 H 4.920565 5.047143 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825212 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955931 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218083 5.720988 10.219633 6.713636 27 C 4.871668 7.220424 6.527388 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577332 8.975925 8.529582 12.832519 9.505160 30 C 5.863233 8.196123 7.934670 12.657104 9.049310 31 C 4.511316 6.823775 6.573835 11.418087 7.715332 32 H 6.709678 7.846630 6.941163 8.667630 6.993555 33 H 5.682929 7.575827 7.146218 11.145526 7.982338 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631216 2.672937 3.409226 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251181 9.678277 6.859640 42 H 7.645710 10.047737 9.610020 13.848981 10.578390 43 H 6.506572 8.755406 8.635982 13.553259 9.826389 44 H 3.375479 5.095165 4.964206 9.808014 6.071044 45 H 2.547181 3.860297 3.476802 8.050779 4.410017 46 H 2.756531 4.804552 4.176141 8.526386 5.058104 47 H 2.705172 4.535832 4.423700 9.433447 5.598734 48 H 3.435112 5.728533 5.400641 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864566 6.662472 27 C 8.640952 9.537850 9.292104 8.082238 7.010784 28 C 10.027328 10.922807 10.652759 9.422817 8.377757 29 C 10.787118 11.783689 11.641015 10.465429 9.337204 30 C 10.268330 11.367645 11.388503 10.305489 9.085032 31 C 8.911248 10.036675 10.119137 9.086591 7.831763 32 H 7.742211 8.164398 7.888633 7.145710 6.668335 33 H 8.991492 9.939577 9.986741 9.087189 8.046009 34 H 5.048918 5.935820 5.782124 4.674042 3.489222 35 H 6.796924 8.063653 8.385671 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595517 7.334651 6.366732 42 H 11.866054 12.850360 12.678663 11.483588 10.378621 43 H 10.999375 12.151553 12.255778 11.218360 9.964479 44 H 7.016474 8.170921 8.492089 7.731306 6.503105 45 H 5.328555 6.429554 6.742476 6.043599 4.859887 46 H 6.422609 7.400992 7.263592 6.095649 4.868615 47 H 6.813663 7.961515 8.092941 7.108714 5.797763 48 H 7.822461 8.914998 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260303 7.057603 7.125590 33 H 3.000162 3.427922 3.797838 3.820749 3.430401 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295808 9.591884 10.016895 9.192566 37 H 8.274268 9.082179 10.454845 11.099902 10.456306 38 H 9.984006 10.556228 11.941825 12.773666 12.313378 39 H 8.093594 8.125623 9.411440 10.547151 10.529590 40 H 5.852822 6.089147 7.434663 8.441319 8.278019 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933517 4.008657 45 H 3.452445 4.467319 5.684741 6.103758 5.406181 46 H 3.330103 3.688414 4.793541 5.499660 5.265411 47 H 4.012441 4.753058 5.687579 6.012121 5.443941 48 H 2.666548 3.209198 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990299 4.159761 0.000000 34 H 4.430393 4.888525 4.860056 0.000000 35 H 2.817956 7.099215 4.752654 3.499155 0.000000 36 H 7.822153 8.645551 8.506119 5.201006 5.216193 37 H 9.076265 8.204501 9.175989 5.577203 6.812327 38 H 10.968142 8.909800 10.780419 6.957713 8.937254 39 H 9.388492 7.201439 9.357843 4.970931 8.063243 40 H 7.082235 6.331571 7.461499 2.719879 5.603259 41 H 3.370755 5.081268 3.987889 3.169896 4.529553 42 H 3.392128 7.823612 4.583123 6.932386 6.068622 43 H 2.137027 7.935715 3.984637 6.554315 4.568292 44 H 2.780792 5.160712 2.713977 3.632721 2.584774 45 H 4.089255 4.593530 3.805505 2.543559 3.046168 46 H 4.263640 7.273941 6.122471 2.643128 3.063190 47 H 4.440393 8.506649 6.753648 3.897126 2.522329 48 H 3.087820 7.768081 5.614740 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745231 10.012466 7.276029 5.403232 42 H 11.085207 12.184465 13.844616 11.523555 9.463375 43 H 9.702902 11.103600 13.066257 11.494726 9.198116 44 H 5.982661 7.017747 8.972887 8.257053 6.076008 45 H 4.760346 5.417567 7.242157 6.630650 4.570564 46 H 5.820730 6.868743 8.433159 6.315195 3.972621 47 H 5.435590 7.015758 8.903295 7.514017 5.114671 48 H 6.733538 8.114914 9.912832 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489102 0.000000 45 H 4.542299 7.158946 6.056915 1.774706 0.000000 46 H 3.526566 6.465199 6.100835 4.761353 4.391126 47 H 4.920724 6.937287 6.025598 4.930401 4.837825 48 H 3.563345 5.200210 4.599523 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922841219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4379101471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000017 -0.000009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3500 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2582 2490. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000252 -0.000003006 -0.000002126 2 9 -0.000000327 -0.000001455 -0.000000995 3 9 0.000002409 0.000002900 0.000001475 4 8 0.000000667 0.000000860 0.000000325 5 7 -0.000001776 0.000000840 0.000000957 6 7 -0.000002257 0.000001208 0.000001566 7 7 -0.000002869 0.000002368 0.000002133 8 7 0.000000308 -0.000000975 -0.000000673 9 7 -0.000000310 0.000001533 0.000001235 10 6 -0.000002816 0.000002137 0.000002342 11 6 -0.000002186 0.000001233 0.000001361 12 6 -0.000001430 -0.000000350 0.000000187 13 6 0.000000359 -0.000000064 -0.000000116 14 6 0.000000767 -0.000001297 -0.000001058 15 6 0.000002450 -0.000001014 -0.000001326 16 6 0.000000302 -0.000001614 -0.000001263 17 6 -0.000000455 -0.000002646 -0.000001779 18 6 -0.000000120 -0.000001528 -0.000001047 19 6 -0.000000301 0.000001098 0.000000826 20 6 -0.000000180 -0.000000826 -0.000000580 21 6 -0.000001009 -0.000001307 -0.000000727 22 6 -0.000001055 -0.000000659 -0.000000213 23 6 -0.000000276 0.000000401 0.000000350 24 6 0.000000518 0.000000878 0.000000447 25 6 0.000000558 0.000000277 0.000000064 26 6 0.000000711 0.000000332 0.000000081 27 6 0.000001374 0.000001438 0.000000679 28 6 0.000001790 0.000001782 0.000000866 29 6 0.000001403 0.000001144 0.000000464 30 6 0.000000737 0.000000024 -0.000000182 31 6 0.000000390 -0.000000348 -0.000000349 32 1 -0.000002965 0.000002961 0.000002868 33 1 -0.000002035 0.000000840 0.000001203 34 1 0.000000506 0.000000496 0.000000228 35 1 0.000000458 -0.000001896 -0.000001452 36 1 -0.000000913 -0.000003294 -0.000002141 37 1 -0.000001615 -0.000002147 -0.000001126 38 1 -0.000001666 -0.000001038 -0.000000326 39 1 0.000001125 0.000001722 0.000000964 40 1 0.000001188 0.000000590 0.000000176 41 1 0.000001621 0.000001985 0.000001029 42 1 0.000001744 0.000001461 0.000000613 43 1 0.000000482 -0.000000559 -0.000000518 44 1 -0.000001725 -0.000000991 -0.000000231 45 1 -0.000001715 -0.000000636 -0.000000066 46 1 0.000002780 -0.000000300 -0.000000921 47 1 0.000002827 -0.000001791 -0.000001986 48 1 0.000002778 -0.000000767 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001411 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 0.000000038 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 84 DE= 5.64D-11 DEPred=-9.00D-12 R=-6.27D+00 Trust test=-6.27D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00228 0.00288 0.00320 0.00448 0.00856 Eigenvalues --- 0.01010 0.01181 0.01354 0.01508 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02184 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02230 0.02238 0.02244 0.02264 0.02439 Eigenvalues --- 0.02488 0.02541 0.03230 0.03382 0.04528 Eigenvalues --- 0.04567 0.04779 0.05251 0.05496 0.05534 Eigenvalues --- 0.05662 0.06002 0.06404 0.06589 0.07158 Eigenvalues --- 0.07375 0.08235 0.09073 0.09358 0.12685 Eigenvalues --- 0.14767 0.15487 0.15838 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16013 0.16042 0.16115 0.16837 0.18375 Eigenvalues --- 0.19345 0.21023 0.21192 0.22026 0.22175 Eigenvalues --- 0.22903 0.22940 0.23298 0.23528 0.23811 Eigenvalues --- 0.24125 0.24425 0.24750 0.24959 0.24975 Eigenvalues --- 0.25013 0.25140 0.25368 0.25882 0.26906 Eigenvalues --- 0.28514 0.28999 0.29685 0.30386 0.31636 Eigenvalues --- 0.32525 0.32737 0.33495 0.34429 0.34495 Eigenvalues --- 0.34646 0.34737 0.34904 0.35266 0.35332 Eigenvalues --- 0.35360 0.35389 0.35405 0.35439 0.35450 Eigenvalues --- 0.35679 0.35902 0.35985 0.36093 0.36483 Eigenvalues --- 0.39324 0.41135 0.41426 0.41811 0.42319 Eigenvalues --- 0.42933 0.44100 0.45387 0.46256 0.46530 Eigenvalues --- 0.46724 0.46920 0.47062 0.47253 0.47732 Eigenvalues --- 0.47861 0.47987 0.48688 0.51133 0.51637 Eigenvalues --- 0.52625 0.53174 0.54301 0.55573 0.58960 Eigenvalues --- 0.63890 0.65142 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.07407253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27616693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 -0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 -0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.317219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972914 6.691894 2 9 0 -2.042500 10.785546 2.824366 3 9 0 2.437565 9.519139 0.032425 4 8 0 1.047527 8.397426 4.476820 5 7 0 1.088605 11.135386 5.110537 6 7 0 2.078637 10.843467 5.978890 7 7 0 2.756037 12.416640 4.498225 8 7 0 -0.525810 7.362369 6.471547 9 7 0 3.815694 4.289734 11.927147 10 6 0 3.051713 11.639122 5.571724 11 6 0 1.512218 12.064749 4.232918 12 6 0 -0.149029 10.399698 5.133796 13 6 0 -0.089732 9.166105 4.189700 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367142 7.088603 3.437487 16 6 0 -1.515315 7.866026 5.789415 17 6 0 -2.201012 7.294500 8.052838 18 6 0 -0.885713 7.039718 7.759749 19 6 0 3.020124 4.760520 11.221757 20 6 0 0.115653 6.462881 8.663409 21 6 0 -0.086649 6.433762 10.050956 22 6 0 0.860686 5.874085 10.893469 23 6 0 2.039611 5.337477 10.355801 24 6 0 2.257452 5.370814 8.971701 25 6 0 1.301091 5.929633 8.137430 26 6 0 0.045830 9.650211 2.755027 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327455 9.829057 0.722530 29 6 0 0.361944 10.624950 0.121476 30 6 0 -0.782142 10.938173 0.849591 31 6 0 -0.919447 10.450136 2.139856 32 1 0 4.009151 11.663316 6.073705 33 1 0 0.887987 12.447583 3.438012 34 1 0 0.883798 7.976148 5.342366 35 1 0 -2.247595 8.940679 4.114301 36 1 0 -2.738605 7.100009 8.970173 37 1 0 -0.983343 6.870300 10.480070 38 1 0 0.701975 5.856558 11.966867 39 1 0 3.172395 4.956713 8.560382 40 1 0 1.461706 5.952107 7.064900 41 1 0 1.964095 8.734176 2.460252 42 1 0 0.507705 10.988518 -0.889981 43 1 0 -1.569450 11.556186 0.430753 44 1 0 -0.968714 11.062310 4.851987 45 1 0 -0.299194 10.072556 6.164127 46 1 0 -0.480892 6.483534 3.640660 47 1 0 -2.257136 6.472962 3.592362 48 1 0 -1.339858 7.401343 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240518 4.789895 0.000000 5 N 5.402620 3.892659 5.497197 2.810643 0.000000 6 N 5.873955 5.190198 6.102713 3.050003 1.348857 7 N 7.592639 5.337437 5.332945 4.367328 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323696 9 N 9.347558 12.624367 13.066381 8.946690 10.038234 10 C 7.160602 5.850435 5.962830 3.965372 2.078518 11 C 6.566303 4.031923 4.998054 3.704685 1.346617 12 C 4.052635 3.011242 5.787040 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472749 14 C 2.852113 2.984950 5.901582 2.439510 3.829682 15 C 3.745304 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928045 4.234382 17 C 1.716066 6.288835 9.528507 4.955538 5.850737 18 C 2.542776 6.302967 8.769450 4.044554 5.262201 19 C 8.187575 11.508574 12.173125 7.912800 9.039729 20 C 3.981365 7.578752 9.445945 4.705144 5.949945 21 C 4.703010 8.659503 10.782494 6.017751 6.920566 22 C 6.077384 9.882377 11.564395 6.897503 7.821479 23 C 6.762400 10.152221 11.145257 6.701487 7.876100 24 C 6.290490 9.251953 9.856556 5.552320 7.035985 25 C 4.973135 7.936507 8.936847 4.422032 6.025537 26 C 5.250405 2.378007 3.626311 2.353176 2.973476 27 C 6.422947 3.628575 2.350430 2.641042 3.578213 28 C 7.600878 4.085240 1.343368 4.027731 4.584556 29 C 7.841010 3.621154 2.353497 4.939727 5.067476 30 C 6.915759 2.347666 3.612191 4.791646 4.657709 31 C 5.583096 1.357314 4.071554 3.680218 3.650588 32 H 7.942131 6.924678 6.600336 4.689062 3.120255 33 H 6.760032 3.424425 4.751316 4.184298 2.135286 34 H 4.108081 4.774543 5.743734 0.976449 3.174347 35 H 2.853261 2.260427 6.240757 3.359221 4.115757 36 H 2.453349 7.199909 10.607934 6.017334 6.769682 37 H 4.429221 8.663763 11.308062 6.518862 7.163506 38 H 6.780964 10.743016 12.603875 7.916832 8.661684 39 H 7.116277 9.699088 9.699575 5.747090 7.376965 40 H 4.908822 7.322822 7.945548 3.584590 5.552038 41 H 6.564430 4.515917 2.595127 2.240545 3.681889 42 H 8.880129 4.510113 2.595046 5.983955 6.030360 43 H 7.353747 2.558719 4.512692 5.761683 5.398399 44 H 4.128038 2.311031 6.100187 3.362675 2.074789 45 H 3.458521 3.834250 6.737498 2.732531 2.040991 46 H 4.225578 4.648899 5.545417 2.588090 5.124802 47 H 3.521833 4.385689 6.632689 3.925127 5.936080 48 H 4.644706 3.483513 4.930927 3.323390 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375374 6.341150 0.000000 9 N 9.019454 11.061571 7.619272 0.000000 10 C 1.321260 1.358072 5.647918 9.746208 0.000000 11 C 2.204717 1.319584 5.592620 11.178462 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273617 4.331232 2.941166 9.944820 4.230188 14 C 4.587166 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160428 10.332946 6.692420 16 C 4.670925 6.373359 1.303110 8.881513 5.928017 17 C 5.933955 7.965170 2.304645 7.761420 7.254157 18 C 5.140753 7.267130 1.375900 6.858050 6.437803 19 C 8.085561 10.192732 6.473620 1.162818 8.901631 20 C 5.499953 7.730953 2.454549 5.391183 6.706149 21 C 6.380884 8.643409 3.723888 4.831690 7.550404 22 C 7.094452 9.343261 4.867315 3.508665 8.145994 23 C 7.033832 9.216236 5.076317 2.592560 7.976369 24 C 6.240098 8.360875 4.238349 3.511625 7.175122 25 C 5.423065 7.579046 2.857528 4.834713 6.499676 26 C 3.993677 4.247010 4.401536 11.272727 4.574373 27 C 4.330989 4.251173 5.169165 11.432375 4.625694 28 C 5.405795 4.795029 6.524594 12.744366 5.455647 29 C 6.107706 5.300733 7.194161 13.836084 6.161867 30 C 5.873903 5.293119 6.667719 13.713281 6.122771 31 C 4.886860 4.789387 5.334117 12.496527 5.381592 32 H 2.099530 2.149402 6.262770 9.416471 1.081321 33 H 3.232166 2.148167 6.087739 12.132081 3.144527 34 H 3.170855 4.892425 1.907556 8.095987 4.262610 35 H 5.080706 6.104591 3.318466 10.928647 6.122773 36 H 6.794636 8.857538 3.347899 7.720115 8.104369 37 H 6.739615 8.973702 4.064447 5.637740 7.944508 38 H 7.913301 10.150589 5.828676 3.485938 8.936284 39 H 6.520298 8.504410 4.881304 3.491962 7.321286 40 H 5.048309 7.074836 2.508211 5.652096 6.090964 41 H 4.104027 4.282644 4.916500 10.620903 4.393505 42 H 7.047713 6.010599 8.270986 14.835608 6.974877 43 H 6.678198 5.999546 7.427549 14.627651 6.913148 44 H 3.256401 3.979087 4.063090 10.900286 4.124872 45 H 2.506531 4.195759 2.736965 9.142524 3.746152 46 H 5.570235 6.812846 2.964505 9.588497 6.541284 47 H 6.602708 7.828142 3.475376 10.541081 7.667527 48 H 6.034199 6.809734 4.161722 11.278799 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150884 4.730084 4.783748 3.914677 4.694593 18 C 6.590869 4.327563 4.230882 3.663404 4.349266 19 C 10.221028 8.882969 8.861728 8.894290 9.233793 20 C 7.277401 5.294030 5.231030 4.918119 5.468132 21 C 8.253118 6.317516 6.466841 6.131351 6.768047 22 C 9.116565 7.394223 7.528693 7.325894 7.875909 23 C 9.111752 7.595101 7.563947 7.518566 7.907937 24 C 8.235302 6.768334 6.540722 6.572194 6.834910 25 C 7.275262 5.577288 5.290909 5.211968 5.527400 26 C 3.188174 2.501648 1.520204 2.534989 3.004010 27 C 3.525728 3.553687 2.528182 3.633132 3.692254 28 C 4.165967 4.686672 3.803838 4.786864 4.705521 29 C 4.505564 5.043330 4.345421 5.136837 5.146982 30 C 4.240303 4.364081 3.843954 4.426716 4.675321 31 C 3.591780 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579652 7.535394 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282808 2.642693 1.921561 2.497050 3.079453 35 H 4.889793 2.751742 2.170915 1.093524 2.159505 36 H 8.072158 5.684333 5.842791 4.953398 5.700146 37 H 8.499238 6.460293 6.755592 6.299392 7.056411 38 H 9.950482 8.249557 8.489065 8.260850 8.862815 39 H 8.485712 7.238745 6.889363 7.048739 7.169128 40 H 6.736993 5.109276 4.582960 4.582313 4.738367 41 H 3.799902 3.793032 2.719514 3.876426 3.841880 42 H 5.330236 6.088013 5.429666 6.191297 6.119752 43 H 4.920546 5.047145 4.693797 5.099734 5.388940 44 H 2.746480 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745147 4.180796 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219639 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132548 8.521002 7.886760 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832525 9.505161 30 C 5.863232 8.196116 7.934669 12.657111 9.049311 31 C 4.511314 6.823767 6.573834 11.418094 7.715334 32 H 6.709690 7.846633 6.941188 8.667710 6.993598 33 H 5.682923 7.575804 7.146218 11.145566 7.982351 34 H 2.442892 4.162614 3.138760 7.033590 3.729524 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047733 9.610019 13.848986 10.578391 43 H 6.506571 8.755399 8.635981 13.553266 9.826390 44 H 3.375466 5.095135 4.964193 9.808025 6.071041 45 H 2.547181 3.860277 3.476798 8.050790 4.410019 46 H 2.756531 4.804560 4.176137 8.526366 5.058092 47 H 2.705175 4.535849 4.423701 9.433430 5.598727 48 H 3.435112 5.728540 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864575 6.662480 27 C 8.640948 9.537848 9.292107 8.082246 7.010793 28 C 10.027325 10.922805 10.652762 9.422825 8.377765 29 C 10.787116 11.783688 11.641019 10.465437 9.337211 30 C 10.268328 11.367645 11.388508 10.305498 9.085039 31 C 8.911247 10.036676 10.119143 9.086600 7.831771 32 H 7.742243 8.164444 7.888705 7.145797 6.668408 33 H 8.991495 9.939590 9.986773 9.087233 8.046046 34 H 5.048915 5.935819 5.782129 4.674052 3.489232 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595519 7.334660 6.366741 42 H 11.866051 12.850359 12.678667 11.483596 10.378629 43 H 10.999374 12.151554 12.255783 11.218369 9.964486 44 H 7.016464 8.170917 8.492096 7.731320 6.503116 45 H 5.328549 6.429554 6.742486 6.043616 4.859902 46 H 6.422601 7.400980 7.263573 6.095627 4.868595 47 H 6.813662 7.961510 8.092927 7.108693 5.797744 48 H 7.822456 8.914990 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057574 7.125566 33 H 3.000165 3.427935 3.797849 3.820750 3.430390 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045720 5.007425 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274262 9.082171 10.454837 11.099895 10.456300 38 H 9.984003 10.556223 11.941820 12.773663 12.313377 39 H 8.093607 8.125636 9.411453 10.547164 10.529602 40 H 5.852836 6.089162 7.434677 8.441331 8.278030 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956236 4.883208 4.933525 4.008665 45 H 3.452446 4.467316 5.684739 6.103759 5.406184 46 H 3.330109 3.688421 4.793550 5.499669 5.265418 47 H 4.012442 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209199 3.973682 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990289 4.159761 0.000000 34 H 4.430393 4.888548 4.860074 0.000000 35 H 2.817955 7.099217 4.752643 3.499154 0.000000 36 H 7.822143 8.645548 8.506088 5.201001 5.216191 37 H 9.076260 8.204514 9.175977 5.577197 6.812329 38 H 10.968141 8.909838 10.780426 6.957710 8.937256 39 H 9.388505 7.201545 9.357902 4.970945 8.063244 40 H 7.082246 6.331655 7.461547 2.719898 5.603258 41 H 3.370755 5.081255 3.987909 3.169894 4.529553 42 H 3.392128 7.823580 4.583123 6.932385 6.068621 43 H 2.137027 7.935690 3.984620 6.554314 4.568291 44 H 2.780798 5.160711 2.713972 3.632722 2.584770 45 H 4.089259 4.593531 3.805503 2.543559 3.046177 46 H 4.263646 7.273949 6.122482 2.643119 3.063190 47 H 4.440394 8.506656 6.753645 3.897120 2.522328 48 H 3.087824 7.768077 5.614741 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745222 10.012460 7.276043 5.403248 42 H 11.085201 12.184458 13.844612 11.523567 9.463387 43 H 9.702893 11.103595 13.066256 11.494738 9.198126 44 H 5.982625 7.017727 8.972880 8.257075 6.076027 45 H 4.760321 5.417553 7.242152 6.630673 4.570587 46 H 5.820741 6.868739 8.433148 6.315168 3.972596 47 H 5.435610 7.015765 8.903293 7.513989 5.114645 48 H 6.733549 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929204 4.489110 0.000000 45 H 4.542293 7.158946 6.056920 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761352 4.391125 47 H 4.920727 6.937290 6.025599 4.930396 4.837829 48 H 3.563345 5.200214 4.599528 4.427169 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920791476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377051587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000015 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3513 3383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2917 2801. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000333 -0.000003095 -0.000002115 2 9 -0.000000314 -0.000001435 -0.000000910 3 9 0.000002414 0.000002880 0.000001473 4 8 0.000000720 0.000000751 0.000000447 5 7 -0.000002062 0.000000501 0.000001105 6 7 -0.000002346 0.000001477 0.000001409 7 7 -0.000002476 0.000002160 0.000002354 8 7 0.000000418 -0.000000893 -0.000000801 9 7 -0.000000329 0.000001593 0.000001210 10 6 -0.000002587 0.000002351 0.000002228 11 6 -0.000002293 0.000001251 0.000001505 12 6 -0.000001303 -0.000000242 0.000000057 13 6 0.000000123 -0.000000142 -0.000000127 14 6 0.000000853 -0.000001130 -0.000001135 15 6 0.000002391 -0.000001031 -0.000001325 16 6 0.000000437 -0.000001606 -0.000001197 17 6 -0.000000559 -0.000002680 -0.000001754 18 6 -0.000000140 -0.000001473 -0.000001072 19 6 -0.000000335 0.000001053 0.000000801 20 6 -0.000000218 -0.000000868 -0.000000549 21 6 -0.000001002 -0.000001289 -0.000000644 22 6 -0.000001043 -0.000000704 -0.000000223 23 6 -0.000000234 0.000000408 0.000000379 24 6 0.000000572 0.000000877 0.000000532 25 6 0.000000561 0.000000239 0.000000014 26 6 0.000000638 0.000000323 0.000000049 27 6 0.000001360 0.000001433 0.000000694 28 6 0.000001763 0.000001828 0.000000837 29 6 0.000001450 0.000001116 0.000000463 30 6 0.000000730 0.000000028 -0.000000167 31 6 0.000000402 -0.000000401 -0.000000360 32 1 -0.000003032 0.000002942 0.000002838 33 1 -0.000002109 0.000000913 0.000001091 34 1 0.000000550 0.000000468 0.000000236 35 1 0.000000459 -0.000001885 -0.000001461 36 1 -0.000000920 -0.000003305 -0.000002134 37 1 -0.000001630 -0.000002145 -0.000001142 38 1 -0.000001670 -0.000001043 -0.000000340 39 1 0.000001130 0.000001749 0.000000959 40 1 0.000001199 0.000000628 0.000000125 41 1 0.000001626 0.000001984 0.000001010 42 1 0.000001746 0.000001464 0.000000607 43 1 0.000000474 -0.000000547 -0.000000510 44 1 -0.000001788 -0.000000960 -0.000000278 45 1 -0.000001738 -0.000000713 -0.000000078 46 1 0.000002816 -0.000000308 -0.000000905 47 1 0.000002849 -0.000001768 -0.000001972 48 1 0.000002780 -0.000000754 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000034 Search for a local minimum. Step number 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 85 DE= 1.64D-11 DEPred=-7.32D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00279 0.00324 0.00438 0.00856 Eigenvalues --- 0.01009 0.01193 0.01354 0.01494 0.01629 Eigenvalues --- 0.01825 0.01911 0.02058 0.02068 0.02089 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02438 Eigenvalues --- 0.02488 0.02542 0.03226 0.03384 0.04521 Eigenvalues --- 0.04548 0.04779 0.05252 0.05497 0.05531 Eigenvalues --- 0.05662 0.06008 0.06390 0.06579 0.07156 Eigenvalues --- 0.07367 0.08235 0.09065 0.09362 0.12682 Eigenvalues --- 0.14781 0.15481 0.15835 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16013 0.16042 0.16114 0.16862 0.18367 Eigenvalues --- 0.19341 0.21022 0.21187 0.22026 0.22176 Eigenvalues --- 0.22907 0.22939 0.23291 0.23536 0.23810 Eigenvalues --- 0.24116 0.24397 0.24748 0.24956 0.24975 Eigenvalues --- 0.25014 0.25140 0.25377 0.25882 0.26939 Eigenvalues --- 0.28519 0.28994 0.29694 0.30389 0.31577 Eigenvalues --- 0.32515 0.32738 0.33488 0.34429 0.34495 Eigenvalues --- 0.34643 0.34734 0.34901 0.35266 0.35335 Eigenvalues --- 0.35360 0.35389 0.35406 0.35438 0.35450 Eigenvalues --- 0.35677 0.35903 0.35986 0.36079 0.36480 Eigenvalues --- 0.39321 0.41142 0.41459 0.41807 0.42319 Eigenvalues --- 0.42938 0.44110 0.45387 0.46252 0.46524 Eigenvalues --- 0.46718 0.46919 0.47059 0.47246 0.47729 Eigenvalues --- 0.47872 0.47990 0.48686 0.51101 0.51715 Eigenvalues --- 0.52621 0.53162 0.54294 0.55563 0.58962 Eigenvalues --- 0.63878 0.64961 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.74382832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50213375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.613105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972882 6.691883 2 9 0 -2.042500 10.785557 2.824371 3 9 0 2.437552 9.519133 0.032416 4 8 0 1.047521 8.397421 4.476814 5 7 0 1.088615 11.135374 5.110545 6 7 0 2.078637 10.843446 5.978905 7 7 0 2.756068 12.416605 4.498241 8 7 0 -0.525811 7.362377 6.471547 9 7 0 3.815709 4.289776 11.927153 10 6 0 3.051727 11.639088 5.571745 11 6 0 1.512246 12.064729 4.232926 12 6 0 -0.149026 10.399698 5.133795 13 6 0 -0.089736 9.166105 4.189697 14 6 0 -1.387742 8.311803 4.361173 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866025 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039711 7.759745 19 6 0 3.020136 4.760553 11.221761 20 6 0 0.115653 6.462884 8.663406 21 6 0 -0.086657 6.433754 10.050952 22 6 0 0.860682 5.874087 10.893467 23 6 0 2.039618 5.337500 10.355803 24 6 0 2.257467 5.370849 8.971704 25 6 0 1.301103 5.929658 8.137432 26 6 0 0.045825 9.650212 2.755025 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327445 9.829055 0.722525 29 6 0 0.361937 10.624953 0.121474 30 6 0 -0.782146 10.938181 0.849593 31 6 0 -0.919450 10.450143 2.139858 32 1 0 4.009160 11.663272 6.073733 33 1 0 0.888026 12.447568 3.438014 34 1 0 0.883794 7.976148 5.342363 35 1 0 -2.247599 8.940688 4.114305 36 1 0 -2.738618 7.099964 8.970157 37 1 0 -0.983361 6.870275 10.480064 38 1 0 0.701964 5.856550 11.966864 39 1 0 3.172419 4.956765 8.560388 40 1 0 1.461723 5.952141 7.064902 41 1 0 1.964085 8.734169 2.460244 42 1 0 0.507696 10.988521 -0.889983 43 1 0 -1.569453 11.556198 0.430758 44 1 0 -0.968703 11.062318 4.851982 45 1 0 -0.299201 10.072556 6.164125 46 1 0 -0.480906 6.483540 3.640648 47 1 0 -2.257150 6.472972 3.592359 48 1 0 -1.339876 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402643 3.892665 5.497204 2.810638 0.000000 6 N 5.873968 5.190203 6.102733 3.050002 1.348857 7 N 7.592662 5.337454 5.332953 4.367314 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323679 9 N 9.347558 12.624358 13.066378 8.946684 10.038197 10 C 7.160617 5.850446 5.962850 3.965364 2.078519 11 C 6.566331 4.031938 4.998053 3.704672 1.346617 12 C 4.052661 3.011240 5.787041 2.423316 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439509 3.829680 15 C 3.745289 3.807808 5.654883 2.936641 5.020582 16 C 1.737581 4.194408 7.176416 2.928044 4.234380 17 C 1.716066 6.288844 9.528508 4.955542 5.850750 18 C 2.542776 6.302969 8.769450 4.044554 5.262195 19 C 8.187575 11.508566 12.173123 7.912795 9.039694 20 C 3.981365 7.578750 9.445944 4.705142 5.949928 21 C 4.703010 8.659503 10.782497 6.017754 6.920558 22 C 6.077383 9.882374 11.564398 6.897504 7.821464 23 C 6.762400 10.152215 11.145255 6.701483 7.876070 24 C 6.290490 9.251945 9.856549 5.552310 7.035945 25 C 4.973135 7.936500 8.936840 4.422022 6.025502 26 C 5.250413 2.378007 3.626311 2.353176 2.973481 27 C 6.422952 3.628575 2.350430 2.641042 3.578219 28 C 7.600882 4.085240 1.343368 4.027731 4.584564 29 C 7.841016 3.621154 2.353497 4.939728 5.067486 30 C 6.915768 2.347666 3.612191 4.791647 4.657719 31 C 5.583106 1.357314 4.071554 3.680218 3.650596 32 H 7.942141 6.924689 6.600363 4.689055 3.120255 33 H 6.760066 3.424444 4.751301 4.184284 2.135287 34 H 4.108086 4.774543 5.743736 0.976449 3.174334 35 H 2.853264 2.260428 6.240757 3.359221 4.115758 36 H 2.453349 7.199921 10.607937 6.017339 6.769701 37 H 4.429221 8.663766 11.308069 6.518869 7.163511 38 H 6.780964 10.743015 12.603881 7.916835 8.661674 39 H 7.116278 9.699076 9.699563 5.747076 7.376914 40 H 4.908822 7.322813 7.945535 3.584573 5.551993 41 H 6.564433 4.515917 2.595127 2.240546 3.681892 42 H 8.880134 4.510113 2.595046 5.983955 6.030370 43 H 7.353757 2.558719 4.512693 5.761683 5.398409 44 H 4.128076 2.311026 6.100181 3.362675 2.074790 45 H 3.458544 3.834242 6.737502 2.732535 2.040991 46 H 4.225564 4.648896 5.545408 2.588089 5.124798 47 H 3.521807 4.385689 6.632685 3.925127 5.936079 48 H 4.644692 3.483509 4.930925 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375350 6.341126 0.000000 9 N 9.019404 11.061506 7.619272 0.000000 10 C 1.321260 1.358072 5.647891 9.746141 0.000000 11 C 2.204717 1.319584 5.592603 11.178415 2.084132 12 C 2.423553 3.593246 3.340189 9.959919 3.460160 13 C 3.273618 4.331229 2.941162 9.944813 4.230187 14 C 4.587162 5.834325 2.469415 10.024801 5.678484 15 C 5.694832 6.820096 3.160437 10.332961 6.692417 16 C 4.670917 6.373355 1.303110 8.881513 5.928009 17 C 5.933958 7.965180 2.304646 7.761420 7.254160 18 C 5.140737 7.267117 1.375900 6.858050 6.437784 19 C 8.085514 10.192673 6.473620 1.162818 8.901568 20 C 5.499925 7.730924 2.454549 5.391183 6.706116 21 C 6.380866 8.643390 3.723888 4.831690 7.550381 22 C 7.094425 9.343231 4.867315 3.508665 8.145959 23 C 7.033789 9.216184 5.076317 2.592560 7.976313 24 C 6.240043 8.360811 4.238350 3.511625 7.175053 25 C 5.423016 7.578992 2.857528 4.834713 6.499617 26 C 3.993687 4.247016 4.401533 11.272721 4.574383 27 C 4.331004 4.251177 5.169163 11.432370 4.625707 28 C 5.405813 4.795040 6.524592 12.744361 5.455667 29 C 6.107724 5.300752 7.194158 13.836078 6.161890 30 C 5.873917 5.293140 6.667717 13.713274 6.122791 31 C 4.886870 4.789403 5.334114 12.496519 5.381606 32 H 2.099530 2.149402 6.262740 9.416389 1.081321 33 H 3.232165 2.148167 6.087727 12.132039 3.144527 34 H 3.170840 4.892403 1.907552 8.095982 4.262590 35 H 5.080703 6.104596 3.318465 10.928645 6.122772 36 H 6.794644 8.857555 3.347899 7.720115 8.104378 37 H 6.739610 8.973701 4.064446 5.637740 7.944501 38 H 7.913280 10.150566 5.828676 3.485938 8.936256 39 H 6.520232 8.504329 4.881304 3.491962 7.321202 40 H 5.048251 7.074771 2.508212 5.652096 6.090895 41 H 4.104040 4.282640 4.916497 10.620900 4.393513 42 H 7.047732 6.010620 8.270984 14.835603 6.974902 43 H 6.678212 5.999570 7.427546 14.627643 6.913170 44 H 3.256401 3.979089 4.063090 10.900274 4.124873 45 H 2.506530 4.195760 2.736956 9.142512 3.746151 46 H 5.570232 6.812836 2.964517 9.588517 6.541277 47 H 6.602704 7.828139 3.475385 10.541099 7.667523 48 H 6.034203 6.809735 4.161730 11.278815 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150900 4.730103 4.783756 3.914677 4.694585 18 C 6.590863 4.327567 4.230883 3.663404 4.349268 19 C 10.220985 8.882954 8.861721 8.894291 9.233807 20 C 7.277382 5.294026 5.231029 4.918120 5.468139 21 C 8.253108 6.317518 6.466843 6.131352 6.768051 22 C 9.116545 7.394220 7.528693 7.325895 7.875916 23 C 9.111715 7.595089 7.563942 7.518567 7.907950 24 C 8.235254 6.768314 6.540713 6.572195 6.834926 25 C 7.275221 5.577272 5.290900 5.211969 5.527414 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692250 28 C 4.165970 4.686673 3.803839 4.786863 4.705517 29 C 4.505574 5.043330 4.345421 5.136836 5.146977 30 C 4.240317 4.364080 3.843954 4.426715 4.675317 31 C 3.591792 3.091886 2.557151 3.118659 3.631000 32 H 3.127989 4.446416 5.156198 6.579647 7.535391 33 H 1.080788 2.853931 3.505573 4.809978 5.814143 34 H 4.282790 2.642690 1.921561 2.497053 3.079460 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684356 5.842800 4.953398 5.700135 37 H 8.499243 6.460304 6.755598 6.299392 7.056411 38 H 9.950469 8.249558 8.489067 8.260851 8.862821 39 H 8.485650 7.238719 6.889350 7.048741 7.169148 40 H 6.736941 5.109252 4.582946 4.582314 4.738386 41 H 3.799893 3.793033 2.719515 3.876425 3.841877 42 H 5.330247 6.088012 5.429666 6.191296 6.119748 43 H 4.920564 5.047143 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955931 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218083 5.720988 10.219633 6.713636 27 C 4.871668 7.220423 6.527388 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577332 8.975925 8.529582 12.832520 9.505160 30 C 5.863233 8.196122 7.934670 12.657105 9.049310 31 C 4.511316 6.823775 6.573835 11.418088 7.715333 32 H 6.709679 7.846630 6.941165 8.667634 6.993557 33 H 5.682928 7.575825 7.146218 11.145528 7.982339 34 H 2.442892 4.162618 3.138760 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251181 9.678277 6.859640 42 H 7.645711 10.047737 9.610020 13.848981 10.578390 43 H 6.506572 8.755406 8.635982 13.553260 9.826389 44 H 3.375478 5.095164 4.964205 9.808015 6.071044 45 H 2.547181 3.860296 3.476802 8.050780 4.410017 46 H 2.756531 4.804553 4.176141 8.526386 5.058103 47 H 2.705172 4.535833 4.423701 9.433446 5.598734 48 H 3.435112 5.728533 5.400641 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864567 6.662473 27 C 8.640951 9.537850 9.292104 8.082239 7.010785 28 C 10.027328 10.922807 10.652760 9.422818 8.377758 29 C 10.787118 11.783688 11.641016 10.465430 9.337205 30 C 10.268329 11.367645 11.388503 10.305490 9.085033 31 C 8.911248 10.036675 10.119138 9.086592 7.831764 32 H 7.742212 8.164400 7.888637 7.145716 6.668339 33 H 8.991491 9.939577 9.986743 9.087192 8.046012 34 H 5.048917 5.935820 5.782125 4.674043 3.489223 35 H 6.796923 8.063653 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595517 7.334652 6.366733 42 H 11.866053 12.850360 12.678664 11.483589 10.378622 43 H 10.999375 12.151552 12.255778 11.218361 9.964479 44 H 7.016473 8.170920 8.492089 7.731307 6.503106 45 H 5.328554 6.429553 6.742477 6.043600 4.859888 46 H 6.422609 7.400992 7.263591 6.095649 4.868614 47 H 6.813663 7.961515 8.092941 7.108713 5.797762 48 H 7.822461 8.914998 8.895400 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260301 7.057601 7.125588 33 H 3.000162 3.427923 3.797839 3.820750 3.430400 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098277 36 H 7.272191 8.295808 9.591884 10.016895 9.192566 37 H 8.274267 9.082178 10.454844 11.099901 10.456305 38 H 9.984006 10.556227 11.941825 12.773666 12.313378 39 H 8.093595 8.125624 9.411442 10.547153 10.529591 40 H 5.852824 6.089149 7.434665 8.441321 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330103 3.688414 4.793542 5.499661 5.265412 47 H 4.012441 4.753058 5.687580 6.012122 5.443941 48 H 2.666548 3.209198 3.973680 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990299 4.159761 0.000000 34 H 4.430393 4.888527 4.860057 0.000000 35 H 2.817956 7.099215 4.752654 3.499155 0.000000 36 H 7.822152 8.645551 8.506117 5.201005 5.216193 37 H 9.076264 8.204501 9.175988 5.577203 6.812326 38 H 10.968142 8.909801 10.780418 6.957713 8.937254 39 H 9.388493 7.201446 9.357847 4.970932 8.063243 40 H 7.082236 6.331577 7.461503 2.719880 5.603259 41 H 3.370755 5.081267 3.987890 3.169896 4.529553 42 H 3.392128 7.823610 4.583124 6.932386 6.068622 43 H 2.137027 7.935714 3.984637 6.554315 4.568292 44 H 2.780792 5.160712 2.713976 3.632721 2.584774 45 H 4.089255 4.593530 3.805505 2.543559 3.046168 46 H 4.263640 7.273941 6.122472 2.643127 3.063190 47 H 4.440393 8.506649 6.753648 3.897126 2.522329 48 H 3.087820 7.768081 5.614741 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745230 10.012466 7.276030 5.403233 42 H 11.085206 12.184464 13.844616 11.523556 9.463377 43 H 9.702902 11.103599 13.066256 11.494727 9.198117 44 H 5.982659 7.017745 8.972886 8.257054 6.076010 45 H 4.760344 5.417565 7.242156 6.630651 4.570566 46 H 5.820731 6.868743 8.433159 6.315194 3.972620 47 H 5.435591 7.015759 8.903296 7.514015 5.114670 48 H 6.733539 8.114914 9.912832 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489102 0.000000 45 H 4.542298 7.158946 6.056915 1.774706 0.000000 46 H 3.526566 6.465200 6.100835 4.761353 4.391126 47 H 4.920725 6.937287 6.025598 4.930400 4.837825 48 H 3.563346 5.200210 4.599523 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922673749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378933998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000015 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000227 -0.000003006 -0.000002107 2 9 -0.000000324 -0.000001458 -0.000000990 3 9 0.000002412 0.000002900 0.000001476 4 8 0.000000695 0.000000867 0.000000314 5 7 -0.000001886 0.000000759 0.000000983 6 7 -0.000002263 0.000001223 0.000001575 7 7 -0.000002776 0.000002259 0.000002287 8 7 0.000000344 -0.000000988 -0.000000716 9 7 -0.000000349 0.000001565 0.000001198 10 6 -0.000002737 0.000002287 0.000002207 11 6 -0.000002168 0.000001260 0.000001374 12 6 -0.000001389 -0.000000344 0.000000133 13 6 0.000000317 -0.000000086 -0.000000132 14 6 0.000000775 -0.000001291 -0.000001057 15 6 0.000002419 -0.000000999 -0.000001318 16 6 0.000000276 -0.000001605 -0.000001289 17 6 -0.000000500 -0.000002636 -0.000001784 18 6 -0.000000129 -0.000001527 -0.000001006 19 6 -0.000000068 0.000000950 0.000001033 20 6 -0.000000190 -0.000000826 -0.000000556 21 6 -0.000001030 -0.000001288 -0.000000774 22 6 -0.000001195 -0.000000595 -0.000000174 23 6 -0.000000342 0.000000437 0.000000296 24 6 0.000000543 0.000000880 0.000000306 25 6 0.000000513 0.000000299 0.000000043 26 6 0.000000698 0.000000336 0.000000076 27 6 0.000001383 0.000001437 0.000000670 28 6 0.000001777 0.000001792 0.000000867 29 6 0.000001413 0.000001141 0.000000465 30 6 0.000000745 0.000000017 -0.000000180 31 6 0.000000376 -0.000000345 -0.000000348 32 1 -0.000003007 0.000002947 0.000002862 33 1 -0.000002075 0.000000861 0.000001161 34 1 0.000000501 0.000000476 0.000000254 35 1 0.000000463 -0.000001894 -0.000001454 36 1 -0.000000904 -0.000003289 -0.000002145 37 1 -0.000001606 -0.000002144 -0.000001120 38 1 -0.000001650 -0.000001044 -0.000000280 39 1 0.000001167 0.000001694 0.000000965 40 1 0.000001196 0.000000587 0.000000157 41 1 0.000001627 0.000001984 0.000001032 42 1 0.000001743 0.000001460 0.000000614 43 1 0.000000478 -0.000000559 -0.000000518 44 1 -0.000001746 -0.000000978 -0.000000239 45 1 -0.000001720 -0.000000656 -0.000000021 46 1 0.000002795 -0.000000309 -0.000000917 47 1 0.000002842 -0.000001783 -0.000001988 48 1 0.000002782 -0.000000769 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000043 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 86 DE= 4.59D-11 DEPred=-6.61D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00287 0.00320 0.00456 0.00858 Eigenvalues --- 0.01011 0.01178 0.01354 0.01518 0.01629 Eigenvalues --- 0.01826 0.01912 0.02058 0.02068 0.02094 Eigenvalues --- 0.02127 0.02137 0.02171 0.02172 0.02184 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02217 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02439 Eigenvalues --- 0.02488 0.02541 0.03230 0.03385 0.04529 Eigenvalues --- 0.04578 0.04779 0.05253 0.05497 0.05533 Eigenvalues --- 0.05662 0.06003 0.06411 0.06589 0.07162 Eigenvalues --- 0.07378 0.08236 0.09075 0.09361 0.12687 Eigenvalues --- 0.14765 0.15492 0.15837 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16014 0.16042 0.16115 0.16840 0.18374 Eigenvalues --- 0.19345 0.21026 0.21202 0.22026 0.22177 Eigenvalues --- 0.22899 0.22941 0.23302 0.23532 0.23811 Eigenvalues --- 0.24121 0.24421 0.24750 0.24963 0.24975 Eigenvalues --- 0.25014 0.25143 0.25376 0.25883 0.26913 Eigenvalues --- 0.28515 0.29002 0.29692 0.30389 0.31638 Eigenvalues --- 0.32526 0.32754 0.33493 0.34431 0.34495 Eigenvalues --- 0.34649 0.34735 0.34900 0.35266 0.35330 Eigenvalues --- 0.35360 0.35391 0.35406 0.35439 0.35451 Eigenvalues --- 0.35678 0.35903 0.35988 0.36090 0.36487 Eigenvalues --- 0.39308 0.41071 0.41434 0.41806 0.42318 Eigenvalues --- 0.42937 0.44105 0.45388 0.46324 0.46550 Eigenvalues --- 0.46718 0.46919 0.47064 0.47252 0.47726 Eigenvalues --- 0.47870 0.47987 0.48688 0.51136 0.51687 Eigenvalues --- 0.52622 0.53194 0.54302 0.55584 0.58989 Eigenvalues --- 0.63893 0.65054 1.26110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.06778886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19807290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13319 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09088 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00004 -0.00004 2.33739 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00004 -0.00004 -1.81266 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00004 -0.00004 0.27500 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.159119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996286 7.972928 6.691898 2 9 0 -2.042503 10.785540 2.824362 3 9 0 2.437570 9.519144 0.032428 4 8 0 1.047528 8.397428 4.476822 5 7 0 1.088600 11.135390 5.110538 6 7 0 2.078631 10.843473 5.978891 7 7 0 2.756030 12.416647 4.498227 8 7 0 -0.525810 7.362365 6.471546 9 7 0 3.815691 4.289720 11.927142 10 6 0 3.051706 11.639130 5.571727 11 6 0 1.512212 12.064753 4.232919 12 6 0 -0.149033 10.399699 5.133795 13 6 0 -0.089732 9.166105 4.189699 14 6 0 -1.387734 8.311795 4.361174 15 6 0 -1.367136 7.088599 3.437488 16 6 0 -1.515313 7.866027 5.789415 17 6 0 -2.201008 7.294514 8.052842 18 6 0 -0.885711 7.039722 7.759751 19 6 0 3.020123 4.760509 11.221753 20 6 0 0.115654 6.462881 8.663409 21 6 0 -0.086643 6.433769 10.050957 22 6 0 0.860691 5.874089 10.893469 23 6 0 2.039610 5.337470 10.355798 24 6 0 2.257446 5.370800 8.971697 25 6 0 1.301087 5.929623 8.137428 26 6 0 0.045831 9.650210 2.755026 27 6 0 1.187298 9.343381 2.014965 28 6 0 1.327458 9.829058 0.722532 29 6 0 0.361946 10.624949 0.121476 30 6 0 -0.782142 10.938169 0.849588 31 6 0 -0.919448 10.450132 2.139854 32 1 0 4.009143 11.663326 6.073709 33 1 0 0.887981 12.447586 3.438012 34 1 0 0.883798 7.976148 5.342366 35 1 0 -2.247594 8.940674 4.114298 36 1 0 -2.738599 7.100030 8.970180 37 1 0 -0.983333 6.870315 10.480073 38 1 0 0.701983 5.856567 11.966867 39 1 0 3.172384 4.956690 8.560377 40 1 0 1.461697 5.952091 7.064897 41 1 0 1.964099 8.734181 2.460255 42 1 0 0.507707 10.988516 -0.889982 43 1 0 -1.569451 11.556179 0.430749 44 1 0 -0.968719 11.062309 4.851984 45 1 0 -0.299199 10.072557 6.164126 46 1 0 -0.480886 6.483532 3.640664 47 1 0 -2.257129 6.472956 3.592362 48 1 0 -1.339850 7.401337 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876302 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240518 4.789895 0.000000 5 N 5.402607 3.892659 5.497196 2.810643 0.000000 6 N 5.873942 5.190198 6.102713 3.050004 1.348857 7 N 7.592626 5.337439 5.332945 4.367328 2.190175 8 N 2.554329 5.226895 7.409153 2.743296 4.323700 9 N 9.347558 12.624370 13.066381 8.946691 10.038243 10 C 7.160589 5.850436 5.962830 3.965373 2.078518 11 C 6.566290 4.031924 4.998053 3.704685 1.346617 12 C 4.052623 3.011243 5.787040 2.423315 1.439971 13 C 4.016557 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901582 2.439510 3.829682 15 C 3.745311 3.807811 5.654889 2.936639 5.020583 16 C 1.737580 4.194404 7.176418 2.928044 4.234380 17 C 1.716066 6.288831 9.528506 4.955535 5.850726 18 C 2.542776 6.302966 8.769449 4.044552 5.262198 19 C 8.187576 11.508578 12.173125 7.912801 9.039737 20 C 3.981365 7.578753 9.445944 4.705144 5.949946 21 C 4.703011 8.659502 10.782490 6.017748 6.920562 22 C 6.077384 9.882377 11.564392 6.897501 7.821478 23 C 6.762400 10.152224 11.145256 6.701488 7.876107 24 C 6.290489 9.251957 9.856558 5.552323 7.035997 25 C 4.973135 7.936510 8.936849 4.422035 6.025548 26 C 5.250401 2.378007 3.626311 2.353176 2.973476 27 C 6.422945 3.628575 2.350430 2.641042 3.578213 28 C 7.600876 4.085240 1.343368 4.027731 4.584556 29 C 7.841007 3.621154 2.353497 4.939727 5.067476 30 C 6.915755 2.347666 3.612191 4.791646 4.657710 31 C 5.583091 1.357314 4.071554 3.680218 3.650588 32 H 7.942118 6.924679 6.600336 4.689062 3.120255 33 H 6.760020 3.424427 4.751315 4.184299 2.135287 34 H 4.108077 4.774543 5.743734 0.976449 3.174350 35 H 2.853260 2.260427 6.240757 3.359221 4.115757 36 H 2.453349 7.199904 10.607933 6.017331 6.769669 37 H 4.429222 8.663760 11.308057 6.518857 7.163496 38 H 6.780964 10.743015 12.603871 7.916828 8.661680 39 H 7.116277 9.699093 9.699579 5.747096 7.376983 40 H 4.908821 7.322826 7.945553 3.584598 5.552054 41 H 6.564429 4.515917 2.595127 2.240545 3.681888 42 H 8.880126 4.510113 2.595046 5.983955 6.030360 43 H 7.353743 2.558719 4.512692 5.761683 5.398400 44 H 4.128024 2.311031 6.100187 3.362675 2.074789 45 H 3.458506 3.834250 6.737498 2.732531 2.040991 46 H 4.225585 4.648900 5.545421 2.588090 5.124802 47 H 3.521845 4.385689 6.632691 3.925127 5.936080 48 H 4.644712 3.483514 4.930928 3.323388 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375378 6.341153 0.000000 9 N 9.019465 11.061582 7.619272 0.000000 10 C 1.321260 1.358072 5.647922 9.746220 0.000000 11 C 2.204717 1.319584 5.592624 11.178472 2.084132 12 C 2.423553 3.593246 3.340200 9.959942 3.460160 13 C 3.273617 4.331232 2.941167 9.944822 4.230188 14 C 4.587166 5.834327 2.469413 10.024800 5.678488 15 C 5.694833 6.820100 3.160424 10.332940 6.692420 16 C 4.670923 6.373357 1.303110 8.881513 5.928015 17 C 5.933944 7.965159 2.304646 7.761421 7.254146 18 C 5.140750 7.267127 1.375900 6.858050 6.437800 19 C 8.085571 10.192742 6.473621 1.162818 8.901642 20 C 5.499955 7.730954 2.454549 5.391184 6.706151 21 C 6.380879 8.643404 3.723888 4.831691 7.550399 22 C 7.094451 9.343259 4.867315 3.508666 8.145992 23 C 7.033840 9.216243 5.076317 2.592560 7.976377 24 C 6.240114 8.360890 4.238349 3.511626 7.175139 25 C 5.423078 7.579058 2.857528 4.834713 6.499689 26 C 3.993677 4.247011 4.401537 11.272729 4.574374 27 C 4.330989 4.251174 5.169166 11.432375 4.625694 28 C 5.405795 4.795030 6.524595 12.744366 5.455647 29 C 6.107707 5.300734 7.194161 13.836085 6.161868 30 C 5.873903 5.293120 6.667720 13.713283 6.122772 31 C 4.886860 4.789389 5.334118 12.496529 5.381592 32 H 2.099530 2.149401 6.262774 9.416484 1.081321 33 H 3.232166 2.148167 6.087742 12.132090 3.144527 34 H 3.170858 4.892428 1.907556 8.095988 4.262613 35 H 5.080706 6.104592 3.318466 10.928648 6.122773 36 H 6.794621 8.857524 3.347899 7.720116 8.104354 37 H 6.739603 8.973690 4.064447 5.637740 7.944495 38 H 7.913296 10.150583 5.828676 3.485939 8.936278 39 H 6.520320 8.504432 4.881304 3.491963 7.321311 40 H 5.048330 7.074855 2.508211 5.652096 6.090985 41 H 4.104026 4.282644 4.916500 10.620903 4.393504 42 H 7.047713 6.010600 8.270986 14.835609 6.974877 43 H 6.678199 5.999548 7.427549 14.627653 6.913149 44 H 3.256402 3.979087 4.063094 10.900293 4.124872 45 H 2.506531 4.195760 2.736970 9.142532 3.746152 46 H 5.570235 6.812848 2.964499 9.588488 6.541285 47 H 6.602708 7.828142 3.475372 10.541073 7.667527 48 H 6.034199 6.809735 4.161718 11.278792 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914666 2.552179 1.532915 0.000000 16 C 5.405358 2.952296 2.506307 1.501619 2.481513 17 C 7.150874 4.730075 4.783745 3.914677 4.694597 18 C 6.590866 4.327561 4.230881 3.663403 4.349265 19 C 10.221037 8.882975 8.861730 8.894290 9.233787 20 C 7.277403 5.294031 5.231031 4.918118 5.468129 21 C 8.253114 6.317513 6.466839 6.131350 6.768045 22 C 9.116564 7.394223 7.528692 7.325893 7.875906 23 C 9.111758 7.595106 7.563949 7.518565 7.907931 24 C 8.235315 6.768342 6.540726 6.572193 6.834903 25 C 7.275272 5.577296 5.290913 5.211967 5.527393 26 C 3.188175 2.501648 1.520204 2.534989 3.004011 27 C 3.525728 3.553686 2.528182 3.633133 3.692255 28 C 4.165967 4.686672 3.803838 4.786864 4.705523 29 C 4.505565 5.043330 4.345421 5.136837 5.146983 30 C 4.240304 4.364081 3.843954 4.426716 4.675322 31 C 3.591781 3.091887 2.557151 3.118660 3.631004 32 H 3.127989 4.446416 5.156198 6.579652 7.535394 33 H 1.080788 2.853931 3.505577 4.809976 5.814146 34 H 4.282811 2.642695 1.921562 2.497049 3.079449 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072144 5.684322 5.842787 4.953398 5.700151 37 H 8.499228 6.460286 6.755588 6.299392 7.056412 38 H 9.950478 8.249555 8.489063 8.260850 8.862813 39 H 8.485731 7.238758 6.889368 7.048739 7.169119 40 H 6.737009 5.109287 4.582966 4.582312 4.738358 41 H 3.799901 3.793031 2.719514 3.876427 3.841881 42 H 5.330237 6.088012 5.429666 6.191297 6.119754 43 H 4.920548 5.047145 4.693797 5.099734 5.388941 44 H 2.746481 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955941 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451730 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218074 5.720986 10.219641 6.713637 27 C 4.871668 7.220418 6.527387 10.446383 7.324446 28 C 6.132548 8.521000 7.886759 11.780872 8.709601 29 C 6.577331 8.975918 8.529581 12.832526 9.505161 30 C 5.863231 8.196113 7.934668 12.657113 9.049311 31 C 4.511314 6.823764 6.573833 11.418096 7.715334 32 H 6.709689 7.846621 6.941185 8.667722 6.993599 33 H 5.682922 7.575794 7.146216 11.145574 7.982353 34 H 2.442891 4.162611 3.138759 7.033591 3.729524 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940549 37 H 4.824595 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672938 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120238 6.251181 9.678280 6.859640 42 H 7.645710 10.047731 9.610019 13.848986 10.578391 43 H 6.506570 8.755396 8.635980 13.553269 9.826391 44 H 3.375464 5.095125 4.964192 9.808032 6.071042 45 H 2.547179 3.860266 3.476795 8.050798 4.410021 46 H 2.756530 4.804563 4.176135 8.526358 5.058087 47 H 2.705176 4.535856 4.423701 9.433423 5.598724 48 H 3.435113 5.728544 5.400638 10.196865 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974562 9.008737 8.963627 7.864578 6.662483 27 C 8.640945 9.537845 9.292108 8.082249 7.010795 28 C 10.027322 10.922803 10.652762 9.422828 8.377767 29 C 10.787113 11.783686 11.641020 10.465440 9.337214 30 C 10.268326 11.367644 11.388509 10.305501 9.085042 31 C 8.911245 10.036675 10.119144 9.086603 7.831773 32 H 7.742237 8.164441 7.888714 7.145815 6.668422 33 H 8.991492 9.939590 9.986779 9.087244 8.046055 34 H 5.048912 5.935817 5.782130 4.674055 3.489236 35 H 6.796926 8.063655 8.385674 7.525538 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595519 7.334662 6.366743 42 H 11.866049 12.850357 12.678668 11.483599 10.378631 43 H 10.999373 12.151553 12.255785 11.218371 9.964488 44 H 7.016463 8.170918 8.492101 7.731329 6.503124 45 H 5.328547 6.429554 6.742492 6.043626 4.859911 46 H 6.422597 7.400974 7.263565 6.095617 4.868585 47 H 6.813662 7.961507 8.092920 7.108684 5.797735 48 H 7.822454 8.914986 8.895381 7.770267 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460619 6.260277 7.057574 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430391 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758778 4.045720 5.007425 5.058568 4.098276 36 H 7.272180 8.295801 9.591878 10.016886 9.192554 37 H 8.274258 9.082167 10.454833 11.099891 10.456297 38 H 9.984001 10.556219 11.941817 12.773660 12.313375 39 H 8.093612 8.125641 9.411458 10.547169 10.529607 40 H 5.852841 6.089167 7.434682 8.441336 8.278034 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724072 3.956236 4.883207 4.933525 4.008665 45 H 3.452446 4.467316 5.684738 6.103759 5.406184 46 H 3.330111 3.688424 4.793553 5.499672 5.265421 47 H 4.012443 4.753062 5.687584 6.012125 5.443944 48 H 2.666550 3.209200 3.973683 4.293695 3.897991 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888550 4.860076 0.000000 35 H 2.817954 7.099217 4.752644 3.499154 0.000000 36 H 7.822139 8.645533 8.506076 5.200998 5.216191 37 H 9.076256 8.204500 9.175968 5.577192 6.812329 38 H 10.968139 8.909830 10.780422 6.957708 8.937257 39 H 9.388510 7.201573 9.357918 4.970950 8.063244 40 H 7.082251 6.331677 7.461561 2.719906 5.603258 41 H 3.370755 5.081254 3.987908 3.169894 4.529553 42 H 3.392128 7.823580 4.583123 6.932385 6.068621 43 H 2.137027 7.935691 3.984621 6.554314 4.568290 44 H 2.780798 5.160711 2.713973 3.632723 2.584770 45 H 4.089259 4.593531 3.805503 2.543560 3.046178 46 H 4.263647 7.273949 6.122484 2.643115 3.063190 47 H 4.440394 8.506656 6.753646 3.897118 2.522328 48 H 3.087825 7.768077 5.614743 3.740201 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745217 10.012456 7.276048 5.403254 42 H 11.085198 12.184454 13.844609 11.523571 9.463391 43 H 9.702889 11.103592 13.066255 11.494742 9.198129 44 H 5.982613 7.017721 8.972878 8.257087 6.076037 45 H 4.760308 5.417545 7.242151 6.630686 4.570600 46 H 5.820745 6.868738 8.433144 6.315156 3.972584 47 H 5.435619 7.015768 8.903292 7.513977 5.114633 48 H 6.733553 8.114914 9.912822 8.025280 5.639137 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929204 4.489110 0.000000 45 H 4.542293 7.158946 6.056920 1.774706 0.000000 46 H 3.526576 6.465211 6.100843 4.761352 4.391124 47 H 4.920729 6.937291 6.025600 4.930396 4.837829 48 H 3.563345 5.200216 4.599530 4.427169 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921300384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377560451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000020 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000387 -0.000003099 -0.000002127 2 9 -0.000000331 -0.000001428 -0.000000902 3 9 0.000002401 0.000002880 0.000001482 4 8 0.000000706 0.000000753 0.000000425 5 7 -0.000001878 0.000000557 0.000001111 6 7 -0.000002382 0.000001402 0.000001421 7 7 -0.000002579 0.000002234 0.000002215 8 7 0.000000425 -0.000000877 -0.000000731 9 7 -0.000000296 0.000001570 0.000001242 10 6 -0.000002682 0.000002255 0.000002328 11 6 -0.000002344 0.000001272 0.000001429 12 6 -0.000001318 -0.000000184 0.000000115 13 6 0.000000148 -0.000000163 -0.000000114 14 6 0.000000848 -0.000001119 -0.000001170 15 6 0.000002404 -0.000001061 -0.000001344 16 6 0.000000474 -0.000001606 -0.000001140 17 6 -0.000000499 -0.000002709 -0.000001753 18 6 -0.000000145 -0.000001461 -0.000001131 19 6 -0.000000506 0.000001157 0.000000649 20 6 -0.000000215 -0.000000876 -0.000000571 21 6 -0.000000975 -0.000001291 -0.000000618 22 6 -0.000000950 -0.000000755 -0.000000234 23 6 -0.000000212 0.000000401 0.000000390 24 6 0.000000570 0.000000874 0.000000628 25 6 0.000000568 0.000000217 0.000000035 26 6 0.000000643 0.000000330 0.000000068 27 6 0.000001352 0.000001435 0.000000706 28 6 0.000001791 0.000001826 0.000000808 29 6 0.000001435 0.000001111 0.000000481 30 6 0.000000720 0.000000040 -0.000000175 31 6 0.000000434 -0.000000406 -0.000000386 32 1 -0.000002986 0.000002942 0.000002859 33 1 -0.000002067 0.000000888 0.000001135 34 1 0.000000550 0.000000466 0.000000246 35 1 0.000000453 -0.000001889 -0.000001453 36 1 -0.000000930 -0.000003311 -0.000002132 37 1 -0.000001639 -0.000002146 -0.000001148 38 1 -0.000001674 -0.000001043 -0.000000376 39 1 0.000001099 0.000001770 0.000000966 40 1 0.000001199 0.000000632 0.000000143 41 1 0.000001621 0.000001980 0.000001005 42 1 0.000001748 0.000001463 0.000000604 43 1 0.000000481 -0.000000549 -0.000000508 44 1 -0.000001769 -0.000000972 -0.000000268 45 1 -0.000001736 -0.000000701 -0.000000119 46 1 0.000002812 -0.000000300 -0.000000904 47 1 0.000002842 -0.000001764 -0.000001968 48 1 0.000002776 -0.000000745 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001412 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 0.000000042 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 87 DE= -5.41D-11 DEPred=-1.16D-11 R= 4.67D+00 Trust test= 4.67D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00281 0.00324 0.00437 0.00857 Eigenvalues --- 0.01010 0.01195 0.01355 0.01495 0.01629 Eigenvalues --- 0.01825 0.01911 0.02058 0.02068 0.02089 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02488 0.02542 0.03226 0.03386 0.04522 Eigenvalues --- 0.04547 0.04779 0.05253 0.05496 0.05529 Eigenvalues --- 0.05662 0.06010 0.06385 0.06575 0.07162 Eigenvalues --- 0.07362 0.08235 0.09063 0.09359 0.12682 Eigenvalues --- 0.14777 0.15479 0.15834 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16114 0.16876 0.18367 Eigenvalues --- 0.19337 0.21029 0.21194 0.22026 0.22177 Eigenvalues --- 0.22911 0.22937 0.23291 0.23531 0.23810 Eigenvalues --- 0.24125 0.24409 0.24750 0.24968 0.24975 Eigenvalues --- 0.25014 0.25143 0.25387 0.25882 0.26951 Eigenvalues --- 0.28525 0.28991 0.29694 0.30386 0.31593 Eigenvalues --- 0.32512 0.32752 0.33487 0.34429 0.34495 Eigenvalues --- 0.34644 0.34736 0.34903 0.35265 0.35335 Eigenvalues --- 0.35360 0.35389 0.35402 0.35439 0.35448 Eigenvalues --- 0.35676 0.35903 0.35988 0.36083 0.36482 Eigenvalues --- 0.39331 0.41139 0.41479 0.41807 0.42319 Eigenvalues --- 0.42937 0.44111 0.45387 0.46239 0.46528 Eigenvalues --- 0.46721 0.46920 0.47062 0.47240 0.47725 Eigenvalues --- 0.47867 0.47985 0.48681 0.51097 0.51735 Eigenvalues --- 0.52619 0.53157 0.54312 0.55563 0.58962 Eigenvalues --- 0.63874 0.64933 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.14947596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51906319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13319 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09088 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00001 -0.00001 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33739 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81266 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27500 0.00000 0.00000 0.00004 0.00004 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.275000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972880 6.691882 2 9 0 -2.042500 10.785557 2.824371 3 9 0 2.437552 9.519133 0.032417 4 8 0 1.047521 8.397421 4.476814 5 7 0 1.088616 11.135374 5.110544 6 7 0 2.078638 10.843446 5.978904 7 7 0 2.756067 12.416606 4.498239 8 7 0 -0.525811 7.362377 6.471547 9 7 0 3.815709 4.289777 11.927154 10 6 0 3.051727 11.639088 5.571743 11 6 0 1.512245 12.064729 4.232925 12 6 0 -0.149026 10.399698 5.133795 13 6 0 -0.089736 9.166105 4.189698 14 6 0 -1.387741 8.311803 4.361174 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866025 5.789412 17 6 0 -2.201022 7.294468 8.052826 18 6 0 -0.885717 7.039711 7.759745 19 6 0 3.020135 4.760553 11.221762 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086657 6.433754 10.050952 22 6 0 0.860682 5.874087 10.893468 23 6 0 2.039618 5.337500 10.355803 24 6 0 2.257466 5.370848 8.971705 25 6 0 1.301102 5.929657 8.137432 26 6 0 0.045825 9.650213 2.755025 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829055 0.722525 29 6 0 0.361937 10.624954 0.121475 30 6 0 -0.782145 10.938182 0.849593 31 6 0 -0.919450 10.450143 2.139858 32 1 0 4.009161 11.663272 6.073730 33 1 0 0.888024 12.447568 3.438014 34 1 0 0.883794 7.976148 5.342363 35 1 0 -2.247599 8.940689 4.114306 36 1 0 -2.738618 7.099961 8.970157 37 1 0 -0.983360 6.870276 10.480064 38 1 0 0.701964 5.856552 11.966864 39 1 0 3.172418 4.956763 8.560389 40 1 0 1.461722 5.952139 7.064903 41 1 0 1.964085 8.734169 2.460244 42 1 0 0.507697 10.988522 -0.889982 43 1 0 -1.569452 11.556199 0.430759 44 1 0 -0.968703 11.062318 4.851983 45 1 0 -0.299199 10.072556 6.164125 46 1 0 -0.480906 6.483540 3.640648 47 1 0 -2.257151 6.472972 3.592359 48 1 0 -1.339877 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402644 3.892665 5.497203 2.810638 0.000000 6 N 5.873970 5.190203 6.102732 3.050002 1.348857 7 N 7.592663 5.337452 5.332951 4.367314 2.190175 8 N 2.554329 5.226892 7.409150 2.743291 4.323679 9 N 9.347558 12.624358 13.066379 8.946685 10.038197 10 C 7.160619 5.850445 5.962848 3.965365 2.078518 11 C 6.566332 4.031937 4.998052 3.704672 1.346617 12 C 4.052662 3.011240 5.787041 2.423316 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901580 2.439509 3.829680 15 C 3.745288 3.807808 5.654883 2.936641 5.020582 16 C 1.737581 4.194408 7.176416 2.928044 4.234381 17 C 1.716066 6.288845 9.528509 4.955542 5.850752 18 C 2.542776 6.302969 8.769450 4.044554 5.262196 19 C 8.187575 11.508567 12.173123 7.912795 9.039695 20 C 3.981365 7.578750 9.445944 4.705143 5.949929 21 C 4.703010 8.659502 10.782497 6.017754 6.920558 22 C 6.077383 9.882374 11.564398 6.897504 7.821464 23 C 6.762400 10.152215 11.145255 6.701484 7.876070 24 C 6.290490 9.251945 9.856550 5.552311 7.035946 25 C 4.973135 7.936501 8.936841 4.422023 6.025503 26 C 5.250413 2.378007 3.626311 2.353176 2.973480 27 C 6.422952 3.628575 2.350430 2.641042 3.578218 28 C 7.600882 4.085240 1.343368 4.027731 4.584563 29 C 7.841016 3.621154 2.353497 4.939728 5.067485 30 C 6.915768 2.347666 3.612191 4.791646 4.657718 31 C 5.583107 1.357314 4.071554 3.680218 3.650595 32 H 7.942143 6.924689 6.600360 4.689055 3.120255 33 H 6.760066 3.424443 4.751301 4.184285 2.135287 34 H 4.108086 4.774543 5.743735 0.976449 3.174335 35 H 2.853264 2.260428 6.240758 3.359221 4.115758 36 H 2.453349 7.199922 10.607937 6.017340 6.769703 37 H 4.429220 8.663765 11.308068 6.518869 7.163510 38 H 6.780964 10.743014 12.603881 7.916835 8.661674 39 H 7.116278 9.699077 9.699565 5.747077 7.376916 40 H 4.908822 7.322814 7.945536 3.584574 5.551995 41 H 6.564433 4.515917 2.595127 2.240546 3.681891 42 H 8.880134 4.510113 2.595046 5.983955 6.030369 43 H 7.353757 2.558719 4.512693 5.761683 5.398408 44 H 4.128076 2.311027 6.100182 3.362675 2.074790 45 H 3.458545 3.834243 6.737502 2.732535 2.040991 46 H 4.225564 4.648896 5.545408 2.588089 5.124798 47 H 3.521806 4.385689 6.632686 3.925127 5.936079 48 H 4.644691 3.483509 4.930925 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375350 6.341127 0.000000 9 N 9.019405 11.061508 7.619272 0.000000 10 C 1.321260 1.358072 5.647892 9.746143 0.000000 11 C 2.204717 1.319584 5.592603 11.178416 2.084132 12 C 2.423553 3.593246 3.340189 9.959919 3.460160 13 C 3.273618 4.331229 2.941162 9.944813 4.230187 14 C 4.587162 5.834325 2.469415 10.024802 5.678484 15 C 5.694832 6.820095 3.160437 10.332962 6.692417 16 C 4.670918 6.373355 1.303110 8.881513 5.928009 17 C 5.933961 7.965182 2.304646 7.761420 7.254162 18 C 5.140739 7.267119 1.375900 6.858050 6.437786 19 C 8.085515 10.192675 6.473620 1.162818 8.901570 20 C 5.499927 7.730926 2.454549 5.391183 6.706117 21 C 6.380867 8.643391 3.723888 4.831690 7.550382 22 C 7.094426 9.343232 4.867315 3.508665 8.145960 23 C 7.033790 9.216186 5.076317 2.592560 7.976315 24 C 6.240045 8.360814 4.238350 3.511626 7.175056 25 C 5.423018 7.578994 2.857529 4.834713 6.499619 26 C 3.993686 4.247015 4.401533 11.272721 4.574382 27 C 4.331003 4.251176 5.169163 11.432371 4.625705 28 C 5.405811 4.795038 6.524592 12.744362 5.455665 29 C 6.107723 5.300749 7.194159 13.836078 6.161888 30 C 5.873916 5.293138 6.667717 13.713275 6.122789 31 C 4.886869 4.789401 5.334115 12.496520 5.381605 32 H 2.099530 2.149402 6.262741 9.416392 1.081321 33 H 3.232166 2.148167 6.087727 12.132040 3.144527 34 H 3.170841 4.892404 1.907552 8.095982 4.262591 35 H 5.080703 6.104595 3.318465 10.928645 6.122772 36 H 6.794647 8.857557 3.347899 7.720115 8.104380 37 H 6.739611 8.973701 4.064446 5.637740 7.944502 38 H 7.913281 10.150567 5.828675 3.485938 8.936257 39 H 6.520234 8.504332 4.881305 3.491962 7.321205 40 H 5.048253 7.074774 2.508213 5.652096 6.090898 41 H 4.104039 4.282639 4.916497 10.620900 4.393512 42 H 7.047730 6.010618 8.270984 14.835603 6.974899 43 H 6.678211 5.999568 7.427547 14.627643 6.913168 44 H 3.256401 3.979089 4.063090 10.900273 4.124873 45 H 2.506529 4.195760 2.736956 9.142511 3.746151 46 H 5.570232 6.812836 2.964517 9.588519 6.541277 47 H 6.602704 7.828139 3.475386 10.541099 7.667522 48 H 6.034203 6.809735 4.161730 11.278816 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730104 4.783756 3.914677 4.694584 18 C 6.590864 4.327567 4.230884 3.663404 4.349268 19 C 10.220986 8.882954 8.861722 8.894292 9.233807 20 C 7.277383 5.294026 5.231029 4.918120 5.468140 21 C 8.253109 6.317518 6.466843 6.131351 6.768051 22 C 9.116546 7.394220 7.528693 7.325895 7.875917 23 C 9.111716 7.595089 7.563942 7.518567 7.907950 24 C 8.235255 6.768315 6.540713 6.572196 6.834927 25 C 7.275222 5.577272 5.290901 5.211969 5.527414 26 C 3.188176 2.501648 1.520204 2.534989 3.004008 27 C 3.525725 3.553687 2.528182 3.633131 3.692251 28 C 4.165969 4.686673 3.803839 4.786863 4.705517 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426715 4.675317 31 C 3.591791 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156198 6.579647 7.535391 33 H 1.080788 2.853931 3.505573 4.809978 5.814143 34 H 4.282791 2.642690 1.921561 2.497053 3.079460 35 H 4.889798 2.751740 2.170915 1.093524 2.159505 36 H 8.072182 5.684357 5.842801 4.953398 5.700135 37 H 8.499243 6.460303 6.755598 6.299392 7.056411 38 H 9.950469 8.249557 8.489067 8.260851 8.862822 39 H 8.485652 7.238720 6.889350 7.048741 7.169149 40 H 6.736944 5.109253 4.582947 4.582315 4.738387 41 H 3.799893 3.793033 2.719515 3.876425 3.841877 42 H 5.330246 6.088012 5.429666 6.191296 6.119748 43 H 4.920562 5.047144 4.693797 5.099734 5.388937 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955931 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219634 6.713636 27 C 4.871668 7.220424 6.527388 10.446379 7.324446 28 C 6.132548 8.521005 7.886760 11.780869 8.709601 29 C 6.577332 8.975925 8.529582 12.832520 9.505161 30 C 5.863233 8.196123 7.934670 12.657105 9.049310 31 C 4.511316 6.823775 6.573835 11.418088 7.715333 32 H 6.709680 7.846633 6.941167 8.667637 6.993559 33 H 5.682928 7.575826 7.146218 11.145530 7.982339 34 H 2.442892 4.162618 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678278 6.859640 42 H 7.645711 10.047737 9.610020 13.848981 10.578390 43 H 6.506572 8.755406 8.635982 13.553260 9.826389 44 H 3.375478 5.095164 4.964205 9.808014 6.071043 45 H 2.547182 3.860297 3.476802 8.050779 4.410016 46 H 2.756531 4.804553 4.176141 8.526387 5.058104 47 H 2.705172 4.535833 4.423700 9.433446 5.598734 48 H 3.435112 5.728533 5.400641 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864568 6.662474 27 C 8.640951 9.537849 9.292105 8.082239 7.010786 28 C 10.027328 10.922807 10.652760 9.422819 8.377758 29 C 10.787118 11.783688 11.641016 10.465430 9.337206 30 C 10.268329 11.367645 11.388503 10.305491 9.085033 31 C 8.911248 10.036675 10.119138 9.086593 7.831764 32 H 7.742214 8.164402 7.888640 7.145719 6.668342 33 H 8.991491 9.939577 9.986743 9.087193 8.046013 34 H 5.048917 5.935820 5.782125 4.674044 3.489223 35 H 6.796923 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595517 7.334652 6.366734 42 H 11.866053 12.850360 12.678664 11.483590 10.378623 43 H 10.999375 12.151552 12.255778 11.218361 9.964480 44 H 7.016472 8.170919 8.492088 7.731307 6.503106 45 H 5.328553 6.429552 6.742476 6.043600 4.859888 46 H 6.422610 7.400993 7.263592 6.095649 4.868615 47 H 6.813664 7.961516 8.092941 7.108713 5.797762 48 H 7.822461 8.914998 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460634 6.260299 7.057598 7.125586 33 H 3.000162 3.427923 3.797839 3.820749 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591884 10.016895 9.192566 37 H 8.274267 9.082177 10.454843 11.099901 10.456304 38 H 9.984006 10.556227 11.941824 12.773666 12.313378 39 H 8.093596 8.125625 9.411443 10.547154 10.529592 40 H 5.852825 6.089150 7.434666 8.441322 8.278021 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330103 3.688414 4.793542 5.499661 5.265412 47 H 4.012441 4.753058 5.687580 6.012122 5.443942 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888527 4.860058 0.000000 35 H 2.817956 7.099215 4.752653 3.499155 0.000000 36 H 7.822153 8.645555 8.506118 5.201006 5.216193 37 H 9.076264 8.204502 9.175987 5.577202 6.812326 38 H 10.968141 8.909803 10.780418 6.957713 8.937254 39 H 9.388494 7.201449 9.357849 4.970933 8.063244 40 H 7.082237 6.331580 7.461505 2.719882 5.603259 41 H 3.370755 5.081266 3.987891 3.169895 4.529554 42 H 3.392128 7.823607 4.583123 6.932386 6.068622 43 H 2.137027 7.935711 3.984635 6.554315 4.568292 44 H 2.780793 5.160712 2.713976 3.632721 2.584773 45 H 4.089255 4.593530 3.805505 2.543559 3.046169 46 H 4.263640 7.273941 6.122472 2.643127 3.063190 47 H 4.440393 8.506649 6.753647 3.897126 2.522329 48 H 3.087820 7.768080 5.614740 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745230 10.012466 7.276031 5.403235 42 H 11.085207 12.184463 13.844615 11.523557 9.463378 43 H 9.702903 11.103599 13.066256 11.494728 9.198118 44 H 5.982660 7.017743 8.972885 8.257055 6.076011 45 H 4.760346 5.417564 7.242155 6.630651 4.570567 46 H 5.820731 6.868744 8.433160 6.315195 3.972621 47 H 5.435590 7.015759 8.903296 7.514015 5.114670 48 H 6.733538 8.114914 9.912832 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526566 6.465200 6.100835 4.761353 4.391126 47 H 4.920725 6.937288 6.025599 4.930400 4.837826 48 H 3.563346 5.200211 4.599523 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922435687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378695909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000022 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000237 -0.000003027 -0.000002135 2 9 -0.000000317 -0.000001455 -0.000000975 3 9 0.000002402 0.000002901 0.000001478 4 8 0.000000663 0.000000844 0.000000367 5 7 -0.000001896 0.000000790 0.000000933 6 7 -0.000002211 0.000001307 0.000001555 7 7 -0.000002856 0.000002336 0.000002166 8 7 0.000000299 -0.000000980 -0.000000702 9 7 -0.000000315 0.000001534 0.000001231 10 6 -0.000002725 0.000002126 0.000002356 11 6 -0.000002141 0.000001258 0.000001408 12 6 -0.000001452 -0.000000393 0.000000149 13 6 0.000000364 -0.000000040 -0.000000103 14 6 0.000000762 -0.000001294 -0.000001047 15 6 0.000002463 -0.000001008 -0.000001315 16 6 0.000000296 -0.000001589 -0.000001294 17 6 -0.000000468 -0.000002628 -0.000001759 18 6 -0.000000118 -0.000001534 -0.000001042 19 6 -0.000000276 0.000001088 0.000000844 20 6 -0.000000180 -0.000000828 -0.000000567 21 6 -0.000001014 -0.000001309 -0.000000729 22 6 -0.000001070 -0.000000652 -0.000000213 23 6 -0.000000275 0.000000398 0.000000363 24 6 0.000000515 0.000000881 0.000000426 25 6 0.000000561 0.000000278 0.000000064 26 6 0.000000690 0.000000320 0.000000065 27 6 0.000001373 0.000001439 0.000000670 28 6 0.000001790 0.000001780 0.000000868 29 6 0.000001410 0.000001146 0.000000460 30 6 0.000000746 0.000000022 -0.000000189 31 6 0.000000377 -0.000000366 -0.000000336 32 1 -0.000002981 0.000002967 0.000002854 33 1 -0.000002046 0.000000844 0.000001190 34 1 0.000000516 0.000000505 0.000000213 35 1 0.000000454 -0.000001891 -0.000001461 36 1 -0.000000909 -0.000003295 -0.000002143 37 1 -0.000001613 -0.000002146 -0.000001127 38 1 -0.000001665 -0.000001039 -0.000000323 39 1 0.000001133 0.000001721 0.000000965 40 1 0.000001187 0.000000592 0.000000168 41 1 0.000001621 0.000001988 0.000001030 42 1 0.000001745 0.000001460 0.000000616 43 1 0.000000479 -0.000000557 -0.000000517 44 1 -0.000001736 -0.000000984 -0.000000246 45 1 -0.000001716 -0.000000645 -0.000000067 46 1 0.000002774 -0.000000300 -0.000000923 47 1 0.000002820 -0.000001797 -0.000001986 48 1 0.000002779 -0.000000766 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 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 88 DE= 2.32D-11 DEPred=-1.27D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00285 0.00321 0.00450 0.00857 Eigenvalues --- 0.01010 0.01184 0.01355 0.01511 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02184 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02217 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02439 Eigenvalues --- 0.02488 0.02542 0.03228 0.03387 0.04531 Eigenvalues --- 0.04569 0.04778 0.05253 0.05496 0.05533 Eigenvalues --- 0.05662 0.06005 0.06407 0.06590 0.07160 Eigenvalues --- 0.07378 0.08235 0.09070 0.09360 0.12689 Eigenvalues --- 0.14771 0.15486 0.15838 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16115 0.16860 0.18374 Eigenvalues --- 0.19347 0.21028 0.21204 0.22027 0.22177 Eigenvalues --- 0.22904 0.22941 0.23299 0.23533 0.23812 Eigenvalues --- 0.24122 0.24419 0.24751 0.24971 0.24975 Eigenvalues --- 0.25014 0.25148 0.25385 0.25882 0.26936 Eigenvalues --- 0.28520 0.29000 0.29698 0.30386 0.31626 Eigenvalues --- 0.32520 0.32743 0.33493 0.34427 0.34495 Eigenvalues --- 0.34647 0.34740 0.34905 0.35265 0.35331 Eigenvalues --- 0.35360 0.35389 0.35401 0.35440 0.35449 Eigenvalues --- 0.35678 0.35903 0.35987 0.36096 0.36481 Eigenvalues --- 0.39316 0.41125 0.41433 0.41825 0.42320 Eigenvalues --- 0.42933 0.44109 0.45388 0.46261 0.46538 Eigenvalues --- 0.46725 0.46921 0.47067 0.47250 0.47735 Eigenvalues --- 0.47859 0.47982 0.48683 0.51126 0.51665 Eigenvalues --- 0.52624 0.53179 0.54325 0.55574 0.58955 Eigenvalues --- 0.63883 0.65058 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.50876037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28671466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 -0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.887679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972913 6.691893 2 9 0 -2.042501 10.785545 2.824365 3 9 0 2.437564 9.519140 0.032425 4 8 0 1.047526 8.397426 4.476820 5 7 0 1.088605 11.135386 5.110539 6 7 0 2.078634 10.843466 5.978894 7 7 0 2.756040 12.416637 4.498230 8 7 0 -0.525810 7.362369 6.471547 9 7 0 3.815695 4.289734 11.927146 10 6 0 3.051713 11.639120 5.571730 11 6 0 1.512221 12.064748 4.232920 12 6 0 -0.149030 10.399699 5.133795 13 6 0 -0.089733 9.166106 4.189699 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367142 7.088603 3.437486 16 6 0 -1.515315 7.866026 5.789414 17 6 0 -2.201012 7.294500 8.052838 18 6 0 -0.885713 7.039718 7.759749 19 6 0 3.020125 4.760520 11.221756 20 6 0 0.115654 6.462881 8.663408 21 6 0 -0.086647 6.433765 10.050956 22 6 0 0.860688 5.874088 10.893469 23 6 0 2.039612 5.337478 10.355800 24 6 0 2.257451 5.370813 8.971700 25 6 0 1.301091 5.929633 8.137430 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327454 9.829057 0.722530 29 6 0 0.361943 10.624949 0.121475 30 6 0 -0.782143 10.938172 0.849590 31 6 0 -0.919448 10.450135 2.139855 32 1 0 4.009149 11.663313 6.073713 33 1 0 0.887992 12.447582 3.438013 34 1 0 0.883797 7.976149 5.342366 35 1 0 -2.247595 8.940679 4.114301 36 1 0 -2.738605 7.100009 8.970173 37 1 0 -0.983341 6.870303 10.480070 38 1 0 0.701977 5.856562 11.966867 39 1 0 3.172394 4.956711 8.560381 40 1 0 1.461705 5.952105 7.064899 41 1 0 1.964095 8.734177 2.460252 42 1 0 0.507704 10.988517 -0.889982 43 1 0 -1.569452 11.556185 0.430752 44 1 0 -0.968714 11.062311 4.851984 45 1 0 -0.299198 10.072557 6.164126 46 1 0 -0.480892 6.483535 3.640660 47 1 0 -2.257136 6.472961 3.592362 48 1 0 -1.339858 7.401343 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402619 3.892660 5.497198 2.810642 0.000000 6 N 5.873952 5.190199 6.102718 3.050003 1.348857 7 N 7.592638 5.337442 5.332948 4.367325 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323694 9 N 9.347558 12.624367 13.066381 8.946690 10.038232 10 C 7.160599 5.850438 5.962835 3.965371 2.078518 11 C 6.566303 4.031927 4.998054 3.704683 1.346617 12 C 4.052635 3.011242 5.787040 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901582 2.439510 3.829681 15 C 3.745304 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928044 4.234381 17 C 1.716066 6.288835 9.528506 4.955538 5.850735 18 C 2.542776 6.302967 8.769449 4.044553 5.262199 19 C 8.187576 11.508575 12.173125 7.912800 9.039726 20 C 3.981365 7.578752 9.445944 4.705144 5.949942 21 C 4.703010 8.659502 10.782493 6.017750 6.920562 22 C 6.077383 9.882376 11.564395 6.897502 7.821476 23 C 6.762400 10.152221 11.145256 6.701487 7.876098 24 C 6.290489 9.251954 9.856556 5.552320 7.035984 25 C 4.973135 7.936508 8.936847 4.422032 6.025536 26 C 5.250405 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841010 3.621154 2.353497 4.939727 5.067479 30 C 6.915759 2.347666 3.612191 4.791646 4.657712 31 C 5.583096 1.357314 4.071554 3.680218 3.650590 32 H 7.942127 6.924681 6.600343 4.689061 3.120255 33 H 6.760034 3.424430 4.751313 4.184296 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174345 35 H 2.853261 2.260427 6.240757 3.359221 4.115758 36 H 2.453349 7.199910 10.607934 6.017334 6.769681 37 H 4.429221 8.663761 11.308060 6.518861 7.163502 38 H 6.780964 10.743015 12.603874 7.916830 8.661680 39 H 7.116277 9.699089 9.699576 5.747091 7.376965 40 H 4.908822 7.322823 7.945548 3.584592 5.552038 41 H 6.564430 4.515917 2.595127 2.240546 3.681889 42 H 8.880129 4.510113 2.595046 5.983955 6.030362 43 H 7.353747 2.558719 4.512692 5.761683 5.398402 44 H 4.128040 2.311030 6.100186 3.362675 2.074789 45 H 3.458519 3.834248 6.737499 2.732532 2.040991 46 H 4.225578 4.648899 5.545416 2.588090 5.124801 47 H 3.521833 4.385689 6.632689 3.925127 5.936080 48 H 4.644706 3.483512 4.930927 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375371 6.341147 0.000000 9 N 9.019450 11.061565 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746201 0.000000 11 C 2.204717 1.319584 5.592618 11.178458 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273617 4.331232 2.941166 9.944820 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160428 10.332946 6.692419 16 C 4.670922 6.373357 1.303110 8.881513 5.928015 17 C 5.933951 7.965167 2.304645 7.761420 7.254152 18 C 5.140748 7.267126 1.375899 6.858050 6.437798 19 C 8.085557 10.192726 6.473620 1.162818 8.901624 20 C 5.499948 7.730948 2.454549 5.391183 6.706143 21 C 6.380878 8.643402 3.723888 4.831690 7.550396 22 C 7.094446 9.343254 4.867315 3.508666 8.145986 23 C 7.033828 9.216230 5.076317 2.592560 7.976362 24 C 6.240096 8.360871 4.238349 3.511626 7.175118 25 C 5.423063 7.579042 2.857528 4.834713 6.499671 26 C 3.993679 4.247012 4.401536 11.272727 4.574376 27 C 4.330992 4.251175 5.169165 11.432375 4.625697 28 C 5.405799 4.795033 6.524594 12.744366 5.455652 29 C 6.107711 5.300738 7.194160 13.836084 6.161873 30 C 5.873906 5.293125 6.667719 13.713282 6.122776 31 C 4.886862 4.789392 5.334117 12.496527 5.381595 32 H 2.099530 2.149402 6.262766 9.416462 1.081321 33 H 3.232165 2.148167 6.087738 12.132078 3.144527 34 H 3.170853 4.892422 1.907555 8.095987 4.262607 35 H 5.080705 6.104593 3.318466 10.928647 6.122773 36 H 6.794631 8.857535 3.347899 7.720115 8.104364 37 H 6.739607 8.973695 4.064447 5.637740 7.944499 38 H 7.913294 10.150581 5.828676 3.485938 8.936275 39 H 6.520297 8.504406 4.881304 3.491962 7.321283 40 H 5.048309 7.074834 2.508212 5.652096 6.090962 41 H 4.104030 4.282644 4.916500 10.620903 4.393507 42 H 7.047717 6.010605 8.270986 14.835608 6.974883 43 H 6.678201 5.999553 7.427548 14.627651 6.913154 44 H 3.256401 3.979087 4.063092 10.900288 4.124872 45 H 2.506531 4.195759 2.736966 9.142526 3.746152 46 H 5.570235 6.812845 2.964505 9.588497 6.541283 47 H 6.602707 7.828142 3.475376 10.541081 7.667526 48 H 6.034200 6.809735 4.161722 11.278799 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730084 4.783748 3.914677 4.694593 18 C 6.590867 4.327563 4.230882 3.663404 4.349266 19 C 10.221024 8.882970 8.861728 8.894290 9.233793 20 C 7.277398 5.294030 5.231030 4.918119 5.468132 21 C 8.253114 6.317515 6.466841 6.131350 6.768047 22 C 9.116560 7.394223 7.528692 7.325893 7.875909 23 C 9.111748 7.595102 7.563947 7.518566 7.907937 24 C 8.235300 6.768335 6.540722 6.572194 6.834910 25 C 7.275260 5.577290 5.290910 5.211968 5.527399 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803838 4.786864 4.705521 29 C 4.505568 5.043330 4.345421 5.136837 5.146981 30 C 4.240307 4.364081 3.843954 4.426715 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579651 7.535394 33 H 1.080788 2.853930 3.505576 4.809977 5.814146 34 H 4.282806 2.642693 1.921561 2.497051 3.079453 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072157 5.684334 5.842791 4.953398 5.700146 37 H 8.499233 6.460292 6.755591 6.299391 7.056411 38 H 9.950477 8.249556 8.489065 8.260850 8.862816 39 H 8.485710 7.238747 6.889364 7.048740 7.169128 40 H 6.736992 5.109278 4.582961 4.582313 4.738367 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330240 6.088013 5.429666 6.191297 6.119752 43 H 4.920551 5.047145 4.693797 5.099734 5.388940 44 H 2.746481 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180795 46 H 5.955939 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219639 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132548 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832525 9.505161 30 C 5.863232 8.196116 7.934669 12.657111 9.049311 31 C 4.511314 6.823767 6.573834 11.418094 7.715334 32 H 6.709687 7.846627 6.941182 8.667702 6.993591 33 H 5.682924 7.575804 7.146217 11.145563 7.982350 34 H 2.442891 4.162614 3.138759 7.033590 3.729524 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047733 9.610019 13.848986 10.578391 43 H 6.506570 8.755399 8.635981 13.553267 9.826390 44 H 3.375468 5.095137 4.964196 9.808027 6.071043 45 H 2.547180 3.860276 3.476798 8.050793 4.410020 46 H 2.756531 4.804560 4.176137 8.526366 5.058092 47 H 2.705174 4.535849 4.423701 9.433430 5.598727 48 H 3.435112 5.728540 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864576 6.662481 27 C 8.640947 9.537847 9.292107 8.082247 7.010793 28 C 10.027324 10.922804 10.652762 9.422826 8.377765 29 C 10.787115 11.783687 11.641019 10.465437 9.337212 30 C 10.268327 11.367645 11.388508 10.305498 9.085040 31 C 8.911246 10.036675 10.119143 9.086601 7.831771 32 H 7.742233 8.164434 7.888696 7.145790 6.668402 33 H 8.991493 9.939587 9.986771 9.087231 8.046045 34 H 5.048914 5.935818 5.782129 4.674052 3.489233 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973114 8.595519 7.334660 6.366741 42 H 11.866050 12.850358 12.678667 11.483596 10.378629 43 H 10.999373 12.151553 12.255783 11.218369 9.964486 44 H 7.016466 8.170918 8.492098 7.731323 6.503119 45 H 5.328549 6.429554 6.742488 6.043619 4.859905 46 H 6.422601 7.400980 7.263573 6.095627 4.868594 47 H 6.813662 7.961510 8.092926 7.108692 5.797743 48 H 7.822456 8.914990 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460623 6.260283 7.057581 7.125572 33 H 3.000166 3.427934 3.797848 3.820751 3.430394 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274260 9.082170 10.454836 11.099894 10.456299 38 H 9.984003 10.556222 11.941819 12.773662 12.313376 39 H 8.093608 8.125637 9.411454 10.547165 10.529603 40 H 5.852837 6.089163 7.434677 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330108 3.688421 4.793549 5.499668 5.265418 47 H 4.012442 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209199 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888545 4.860071 0.000000 35 H 2.817955 7.099217 4.752646 3.499154 0.000000 36 H 7.822143 8.645542 8.506089 5.201000 5.216191 37 H 9.076258 8.204504 9.175974 5.577195 6.812328 38 H 10.968140 8.909826 10.780422 6.957709 8.937256 39 H 9.388506 7.201540 9.357900 4.970946 8.063244 40 H 7.082247 6.331652 7.461546 2.719899 5.603259 41 H 3.370755 5.081258 3.987905 3.169894 4.529553 42 H 3.392128 7.823587 4.583124 6.932386 6.068621 43 H 2.137027 7.935696 3.984625 6.554314 4.568291 44 H 2.780797 5.160711 2.713973 3.632722 2.584771 45 H 4.089258 4.593531 3.805503 2.543560 3.046175 46 H 4.263645 7.273948 6.122481 2.643119 3.063190 47 H 4.440394 8.506655 6.753647 3.897120 2.522328 48 H 3.087824 7.768078 5.614742 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012459 7.276044 5.403249 42 H 11.085201 12.184457 13.844612 11.523568 9.463387 43 H 9.702893 11.103594 13.066255 11.494739 9.198126 44 H 5.982628 7.017727 8.972881 8.257078 6.076030 45 H 4.760321 5.417551 7.242153 6.630677 4.570591 46 H 5.820741 6.868740 8.433149 6.315168 3.972596 47 H 5.435610 7.015765 8.903293 7.513988 5.114644 48 H 6.733549 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526573 6.465207 6.100840 4.761352 4.391125 47 H 4.920727 6.937290 6.025599 4.930397 4.837828 48 H 3.563345 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920871482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377131634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000016 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2694 2624. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000264 -0.000003113 -0.000002106 2 9 -0.000000320 -0.000001435 -0.000000925 3 9 0.000002410 0.000002879 0.000001475 4 8 0.000000724 0.000000771 0.000000386 5 7 -0.000002067 0.000000624 0.000000990 6 7 -0.000002228 0.000001356 0.000001577 7 7 -0.000002671 0.000002137 0.000002286 8 7 0.000000482 -0.000000876 -0.000000849 9 7 -0.000000321 0.000001585 0.000001219 10 6 -0.000002669 0.000002343 0.000002204 11 6 -0.000002122 0.000001340 0.000001448 12 6 -0.000001385 -0.000000310 0.000000082 13 6 0.000000163 -0.000000128 -0.000000106 14 6 0.000000853 -0.000001158 -0.000001106 15 6 0.000002404 -0.000001022 -0.000001324 16 6 0.000000328 -0.000001575 -0.000001233 17 6 -0.000000612 -0.000002668 -0.000001786 18 6 -0.000000210 -0.000001479 -0.000000994 19 6 -0.000000538 0.000001177 0.000000619 20 6 -0.000000202 -0.000000865 -0.000000555 21 6 -0.000000979 -0.000001320 -0.000000530 22 6 -0.000000872 -0.000000786 -0.000000286 23 6 -0.000000197 0.000000388 0.000000428 24 6 0.000000564 0.000000864 0.000000727 25 6 0.000000665 0.000000192 0.000000025 26 6 0.000000646 0.000000333 0.000000070 27 6 0.000001382 0.000001426 0.000000677 28 6 0.000001759 0.000001832 0.000000823 29 6 0.000001437 0.000001115 0.000000474 30 6 0.000000742 0.000000025 -0.000000172 31 6 0.000000391 -0.000000366 -0.000000382 32 1 -0.000003030 0.000002932 0.000002846 33 1 -0.000002095 0.000000882 0.000001132 34 1 0.000000538 0.000000463 0.000000260 35 1 0.000000465 -0.000001885 -0.000001458 36 1 -0.000000916 -0.000003314 -0.000002136 37 1 -0.000001649 -0.000002142 -0.000001151 38 1 -0.000001688 -0.000001035 -0.000000394 39 1 0.000001090 0.000001779 0.000000952 40 1 0.000001192 0.000000638 0.000000093 41 1 0.000001630 0.000001974 0.000001019 42 1 0.000001746 0.000001460 0.000000616 43 1 0.000000483 -0.000000551 -0.000000505 44 1 -0.000001767 -0.000000955 -0.000000264 45 1 -0.000001726 -0.000000700 -0.000000058 46 1 0.000002816 -0.000000311 -0.000000905 47 1 0.000002842 -0.000001772 -0.000001971 48 1 0.000002777 -0.000000754 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000045 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 89 DE= 3.68D-11 DEPred=-5.89D-12 R=-6.26D+00 Trust test=-6.26D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00286 0.00325 0.00430 0.00856 Eigenvalues --- 0.01009 0.01203 0.01354 0.01486 0.01629 Eigenvalues --- 0.01825 0.01911 0.02058 0.02068 0.02087 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02183 Eigenvalues --- 0.02197 0.02200 0.02208 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02488 0.02543 0.03226 0.03389 0.04517 Eigenvalues --- 0.04543 0.04779 0.05253 0.05494 0.05530 Eigenvalues --- 0.05662 0.06011 0.06383 0.06579 0.07164 Eigenvalues --- 0.07369 0.08234 0.09063 0.09356 0.12685 Eigenvalues --- 0.14792 0.15476 0.15835 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16013 0.16042 0.16115 0.16879 0.18368 Eigenvalues --- 0.19335 0.21035 0.21195 0.22026 0.22176 Eigenvalues --- 0.22921 0.22941 0.23285 0.23536 0.23810 Eigenvalues --- 0.24124 0.24412 0.24752 0.24963 0.24976 Eigenvalues --- 0.25013 0.25142 0.25389 0.25882 0.26949 Eigenvalues --- 0.28525 0.28990 0.29699 0.30389 0.31585 Eigenvalues --- 0.32507 0.32724 0.33484 0.34426 0.34495 Eigenvalues --- 0.34646 0.34736 0.34902 0.35266 0.35339 Eigenvalues --- 0.35361 0.35388 0.35402 0.35437 0.35448 Eigenvalues --- 0.35677 0.35903 0.35985 0.36088 0.36474 Eigenvalues --- 0.39334 0.41192 0.41463 0.41859 0.42319 Eigenvalues --- 0.42941 0.44107 0.45388 0.46205 0.46515 Eigenvalues --- 0.46722 0.46920 0.47060 0.47244 0.47738 Eigenvalues --- 0.47869 0.47990 0.48688 0.51112 0.51635 Eigenvalues --- 0.52623 0.53172 0.54324 0.55567 0.58958 Eigenvalues --- 0.63881 0.65003 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.15509428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53752209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.065714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996307 7.972872 6.691880 2 9 0 -2.042498 10.785562 2.824374 3 9 0 2.437548 9.519129 0.032415 4 8 0 1.047520 8.397420 4.476814 5 7 0 1.088619 11.135373 5.110544 6 7 0 2.078642 10.843444 5.978903 7 7 0 2.756072 12.416601 4.498236 8 7 0 -0.525811 7.362380 6.471548 9 7 0 3.815710 4.289784 11.927156 10 6 0 3.051731 11.639085 5.571740 11 6 0 1.512249 12.064726 4.232923 12 6 0 -0.149024 10.399698 5.133796 13 6 0 -0.089736 9.166106 4.189698 14 6 0 -1.387742 8.311805 4.361175 15 6 0 -1.367159 7.088614 3.437481 16 6 0 -1.515320 7.866025 5.789413 17 6 0 -2.201026 7.294460 8.052824 18 6 0 -0.885719 7.039709 7.759744 19 6 0 3.020136 4.760559 11.221763 20 6 0 0.115652 6.462883 8.663407 21 6 0 -0.086661 6.433749 10.050952 22 6 0 0.860678 5.874083 10.893468 23 6 0 2.039619 5.337504 10.355805 24 6 0 2.257470 5.370857 8.971707 25 6 0 1.301106 5.929664 8.137433 26 6 0 0.045825 9.650213 2.755026 27 6 0 1.187285 9.343375 2.014957 28 6 0 1.327443 9.829053 0.722525 29 6 0 0.361936 10.624954 0.121475 30 6 0 -0.782145 10.938184 0.849595 31 6 0 -0.919449 10.450146 2.139860 32 1 0 4.009166 11.663268 6.073727 33 1 0 0.888028 12.447565 3.438012 34 1 0 0.883794 7.976148 5.342363 35 1 0 -2.247599 8.940692 4.114308 36 1 0 -2.738622 7.099948 8.970153 37 1 0 -0.983368 6.870264 10.480063 38 1 0 0.701958 5.856543 11.966864 39 1 0 3.172425 4.956779 8.560392 40 1 0 1.461729 5.952151 7.064905 41 1 0 1.964083 8.734166 2.460242 42 1 0 0.507695 10.988522 -0.889982 43 1 0 -1.569451 11.556203 0.430761 44 1 0 -0.968701 11.062319 4.851986 45 1 0 -0.299196 10.072556 6.164126 46 1 0 -0.480910 6.483542 3.640646 47 1 0 -2.257154 6.472975 3.592359 48 1 0 -1.339881 7.401359 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876328 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630259 4.240517 4.789895 0.000000 5 N 5.402652 3.892664 5.497204 2.810638 0.000000 6 N 5.873978 5.190202 6.102733 3.050003 1.348857 7 N 7.592672 5.337450 5.332951 4.367313 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323678 9 N 9.347557 12.624356 13.066379 8.946684 10.038193 10 C 7.160628 5.850444 5.962849 3.965364 2.078518 11 C 6.566340 4.031935 4.998052 3.704671 1.346617 12 C 4.052670 3.011240 5.787042 2.423316 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901579 2.439509 3.829680 15 C 3.745284 3.807808 5.654881 2.936641 5.020582 16 C 1.737581 4.194409 7.176416 2.928045 4.234382 17 C 1.716066 6.288848 9.528509 4.955544 5.850759 18 C 2.542776 6.302970 8.769450 4.044555 5.262199 19 C 8.187575 11.508565 12.173123 7.912795 9.039691 20 C 3.981365 7.578751 9.445944 4.705143 5.949929 21 C 4.703010 8.659504 10.782500 6.017756 6.920562 22 C 6.077383 9.882375 11.564400 6.897506 7.821466 23 C 6.762400 10.152214 11.145255 6.701483 7.876068 24 C 6.290490 9.251943 9.856548 5.552308 7.035939 25 C 4.973135 7.936499 8.936839 4.422020 6.025497 26 C 5.250416 2.378007 3.626311 2.353176 2.973480 27 C 6.422953 3.628575 2.350430 2.641042 3.578219 28 C 7.600883 4.085240 1.343368 4.027731 4.584564 29 C 7.841018 3.621154 2.353497 4.939728 5.067485 30 C 6.915771 2.347666 3.612191 4.791646 4.657717 31 C 5.583110 1.357314 4.071554 3.680218 3.650594 32 H 7.942152 6.924687 6.600361 4.689055 3.120255 33 H 6.760074 3.424440 4.751300 4.184283 2.135287 34 H 4.108088 4.774543 5.743735 0.976449 3.174334 35 H 2.853264 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199926 10.607938 6.017342 6.769712 37 H 4.429220 8.663768 11.308072 6.518873 7.163519 38 H 6.780964 10.743016 12.603884 7.916838 8.661679 39 H 7.116278 9.699074 9.699561 5.747073 7.376905 40 H 4.908823 7.322811 7.945532 3.584568 5.551984 41 H 6.564434 4.515917 2.595127 2.240546 3.681892 42 H 8.880136 4.510113 2.595046 5.983955 6.030369 43 H 7.353760 2.558719 4.512693 5.761683 5.398407 44 H 4.128084 2.311027 6.100183 3.362675 2.074790 45 H 3.458555 3.834243 6.737502 2.732535 2.040991 46 H 4.225560 4.648896 5.545405 2.588089 5.124798 47 H 3.521799 4.385690 6.632683 3.925127 5.936079 48 H 4.644687 3.483509 4.930923 3.323395 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375349 6.341125 0.000000 9 N 9.019400 11.061503 7.619272 0.000000 10 C 1.321260 1.358072 5.647890 9.746138 0.000000 11 C 2.204717 1.319584 5.592601 11.178411 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460160 13 C 3.273618 4.331228 2.941161 9.944812 4.230186 14 C 4.587162 5.834324 2.469415 10.024802 5.678484 15 C 5.694832 6.820094 3.160440 10.332965 6.692416 16 C 4.670920 6.373356 1.303110 8.881513 5.928011 17 C 5.933969 7.965190 2.304646 7.761420 7.254171 18 C 5.140742 7.267121 1.375900 6.858049 6.437789 19 C 8.085511 10.192671 6.473620 1.162818 8.901566 20 C 5.499927 7.730926 2.454549 5.391183 6.706118 21 C 6.380872 8.643397 3.723888 4.831690 7.550388 22 C 7.094429 9.343236 4.867315 3.508665 8.145964 23 C 7.033787 9.216183 5.076317 2.592559 7.976312 24 C 6.240037 8.360805 4.238350 3.511625 7.175047 25 C 5.423011 7.578986 2.857529 4.834712 6.499611 26 C 3.993686 4.247013 4.401532 11.272720 4.574381 27 C 4.331004 4.251175 5.169162 11.432370 4.625705 28 C 5.405812 4.795037 6.524592 12.744361 5.455665 29 C 6.107723 5.300747 7.194158 13.836078 6.161887 30 C 5.873916 5.293135 6.667716 13.713273 6.122788 31 C 4.886869 4.789399 5.334114 12.496518 5.381603 32 H 2.099530 2.149402 6.262740 9.416386 1.081321 33 H 3.232166 2.148167 6.087725 12.132036 3.144527 34 H 3.170840 4.892402 1.907552 8.095981 4.262589 35 H 5.080703 6.104594 3.318464 10.928644 6.122772 36 H 6.794657 8.857568 3.347899 7.720114 8.104391 37 H 6.739621 8.973712 4.064446 5.637740 7.944513 38 H 7.913287 10.150574 5.828676 3.485938 8.936265 39 H 6.520220 8.504317 4.881305 3.491962 7.321189 40 H 5.048240 7.074760 2.508213 5.652095 6.090884 41 H 4.104041 4.282639 4.916497 10.620900 4.393512 42 H 7.047731 6.010616 8.270984 14.835602 6.974899 43 H 6.678210 5.999566 7.427546 14.627642 6.913166 44 H 3.256401 3.979089 4.063088 10.900269 4.124873 45 H 2.506529 4.195760 2.736953 9.142506 3.746151 46 H 5.570233 6.812834 2.964520 9.588523 6.541277 47 H 6.602705 7.828137 3.475388 10.541102 7.667522 48 H 6.034204 6.809733 4.161732 11.278819 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744556 2.547678 1.563347 0.000000 15 C 5.803913 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952304 2.506309 1.501619 2.481512 17 C 7.150908 4.730110 4.783759 3.914677 4.694582 18 C 6.590866 4.327569 4.230884 3.663405 4.349268 19 C 10.220982 8.882950 8.861720 8.894292 9.233810 20 C 7.277384 5.294026 5.231029 4.918120 5.468141 21 C 8.253113 6.317520 6.466845 6.131352 6.768052 22 C 9.116549 7.394221 7.528694 7.325895 7.875918 23 C 9.111713 7.595086 7.563941 7.518567 7.907953 24 C 8.235248 6.768309 6.540711 6.572196 6.834931 25 C 7.275216 5.577267 5.290898 5.211970 5.527418 26 C 3.188174 2.501648 1.520205 2.534988 3.004007 27 C 3.525724 3.553688 2.528182 3.633130 3.692249 28 C 4.165968 4.686674 3.803839 4.786862 4.705515 29 C 4.505571 5.043331 4.345421 5.136836 5.146976 30 C 4.240313 4.364080 3.843954 4.426715 4.675317 31 C 3.591788 3.091886 2.557151 3.118660 3.631000 32 H 3.127989 4.446416 5.156197 6.579647 7.535391 33 H 1.080788 2.853931 3.505571 4.809976 5.814140 34 H 4.282789 2.642689 1.921561 2.497053 3.079461 35 H 4.889797 2.751740 2.170915 1.093524 2.159505 36 H 8.072191 5.684365 5.842804 4.953398 5.700131 37 H 8.499252 6.460309 6.755601 6.299393 7.056410 38 H 9.950475 8.249560 8.489069 8.260852 8.862822 39 H 8.485640 7.238712 6.889346 7.048741 7.169153 40 H 6.736932 5.109244 4.582942 4.582315 4.738392 41 H 3.799892 3.793034 2.719515 3.876424 3.841876 42 H 5.330245 6.088013 5.429666 6.191296 6.119747 43 H 4.920560 5.047144 4.693797 5.099734 5.388936 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955929 4.204275 2.765976 2.164267 1.092166 47 H 6.773950 4.715866 3.508200 2.174454 1.093202 48 H 5.768582 4.234904 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452932 2.423830 25 C 4.146679 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219633 6.713636 27 C 4.871668 7.220425 6.527388 10.446378 7.324446 28 C 6.132547 8.521006 7.886760 11.780868 8.709601 29 C 6.577332 8.975927 8.529583 12.832520 9.505161 30 C 5.863234 8.196125 7.934671 12.657104 9.049310 31 C 4.511317 6.823777 6.573836 11.418087 7.715333 32 H 6.709681 7.846642 6.941170 8.667632 6.993561 33 H 5.682929 7.575833 7.146220 11.145525 7.982339 34 H 2.442893 4.162620 3.138762 7.033585 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670263 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678277 6.859641 42 H 7.645711 10.047738 9.610021 13.848981 10.578390 43 H 6.506573 8.755409 8.635983 13.553259 9.826389 44 H 3.375479 5.095169 4.964206 9.808010 6.071043 45 H 2.547184 3.860305 3.476804 8.050775 4.410016 46 H 2.756531 4.804550 4.176142 8.526391 5.058106 47 H 2.705171 4.535828 4.423700 9.433450 5.598735 48 H 3.435112 5.728531 5.400642 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963622 7.864565 6.662471 27 C 8.640953 9.537851 9.292104 8.082237 7.010783 28 C 10.027330 10.922809 10.652760 9.422817 8.377756 29 C 10.787120 11.783690 11.641016 10.465428 9.337204 30 C 10.268331 11.367646 11.388503 10.305489 9.085031 31 C 8.911249 10.036676 10.119137 9.086590 7.831762 32 H 7.742221 8.164407 7.888637 7.145709 6.668334 33 H 8.991495 9.939579 9.986740 9.087186 8.046007 34 H 5.048919 5.935821 5.782125 4.674041 3.489221 35 H 6.796923 8.063652 8.385671 7.525536 6.151839 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973119 8.595517 7.334650 6.366731 42 H 11.866055 12.850361 12.678664 11.483588 10.378621 43 H 10.999376 12.151553 12.255778 11.218359 9.964478 44 H 7.016474 8.170919 8.492085 7.731301 6.503101 45 H 5.328556 6.429553 6.742472 6.043593 4.859882 46 H 6.422611 7.400995 7.263596 6.095655 4.868619 47 H 6.813663 7.961516 8.092944 7.108718 5.797766 48 H 7.822462 8.915000 8.895404 7.770296 6.493774 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547453 5.460634 6.260299 7.057597 7.125585 33 H 3.000159 3.427921 3.797837 3.820747 3.430396 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058570 4.098278 36 H 7.272194 8.295809 9.591886 10.016897 9.192569 37 H 8.274270 9.082181 10.454847 11.099904 10.456308 38 H 9.984008 10.556230 11.941827 12.773668 12.313380 39 H 8.093592 8.125621 9.411439 10.547150 10.529588 40 H 5.852820 6.089145 7.434661 8.441318 8.278018 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933520 4.008659 45 H 3.452445 4.467318 5.684741 6.103759 5.406181 46 H 3.330102 3.688412 4.793539 5.499659 5.265410 47 H 4.012441 4.753057 5.687578 6.012121 5.443941 48 H 2.666548 3.209197 3.973678 4.293688 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421699 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888526 4.860056 0.000000 35 H 2.817956 7.099215 4.752651 3.499155 0.000000 36 H 7.822156 8.645566 8.506126 5.201008 5.216193 37 H 9.076267 8.204515 9.175995 5.577206 6.812326 38 H 10.968143 8.909811 10.780423 6.957715 8.937254 39 H 9.388490 7.201432 9.357838 4.970929 8.063243 40 H 7.082234 6.331566 7.461494 2.719875 5.603259 41 H 3.370755 5.081266 3.987890 3.169895 4.529553 42 H 3.392128 7.823607 4.583121 6.932386 6.068622 43 H 2.137027 7.935710 3.984632 6.554315 4.568293 44 H 2.780793 5.160712 2.713977 3.632720 2.584773 45 H 4.089255 4.593530 3.805505 2.543557 3.046169 46 H 4.263639 7.273941 6.122469 2.643129 3.063190 47 H 4.440393 8.506649 6.753645 3.897127 2.522330 48 H 3.087820 7.768080 5.614737 3.740215 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745234 10.012469 7.276027 5.403229 42 H 11.085208 12.184467 13.844618 11.523553 9.463374 43 H 9.702905 11.103602 13.066258 11.494724 9.198114 44 H 5.982667 7.017748 8.972887 8.257047 6.076003 45 H 4.760355 5.417570 7.242157 6.630642 4.570557 46 H 5.820727 6.868744 8.433162 6.315201 3.972627 47 H 5.435584 7.015756 8.903295 7.514022 5.114677 48 H 6.733535 8.114914 9.912833 8.025316 5.639169 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929198 4.489104 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526564 6.465197 6.100834 4.761353 4.391127 47 H 4.920723 6.937286 6.025599 4.930400 4.837826 48 H 3.563345 5.200209 4.599522 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921954066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378214285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000017 -0.000011 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000234 -0.000003028 -0.000002145 2 9 -0.000000302 -0.000001461 -0.000000974 3 9 0.000002396 0.000002906 0.000001481 4 8 0.000000681 0.000000839 0.000000366 5 7 -0.000001909 0.000000753 0.000000943 6 7 -0.000002239 0.000001323 0.000001523 7 7 -0.000002813 0.000002307 0.000002227 8 7 0.000000304 -0.000001008 -0.000000699 9 7 -0.000000309 0.000001536 0.000001237 10 6 -0.000002685 0.000002169 0.000002327 11 6 -0.000002166 0.000001265 0.000001427 12 6 -0.000001407 -0.000000373 0.000000125 13 6 0.000000356 -0.000000041 -0.000000125 14 6 0.000000727 -0.000001303 -0.000001050 15 6 0.000002448 -0.000001008 -0.000001310 16 6 0.000000292 -0.000001584 -0.000001282 17 6 -0.000000451 -0.000002612 -0.000001776 18 6 -0.000000083 -0.000001553 -0.000001015 19 6 -0.000000180 0.000001027 0.000000930 20 6 -0.000000179 -0.000000819 -0.000000579 21 6 -0.000001038 -0.000001299 -0.000000799 22 6 -0.000001162 -0.000000605 -0.000000188 23 6 -0.000000279 0.000000397 0.000000337 24 6 0.000000514 0.000000891 0.000000327 25 6 0.000000513 0.000000312 0.000000058 26 6 0.000000679 0.000000329 0.000000049 27 6 0.000001350 0.000001447 0.000000685 28 6 0.000001822 0.000001760 0.000000879 29 6 0.000001399 0.000001157 0.000000461 30 6 0.000000738 0.000000023 -0.000000186 31 6 0.000000381 -0.000000395 -0.000000301 32 1 -0.000002985 0.000002963 0.000002859 33 1 -0.000002069 0.000000851 0.000001170 34 1 0.000000513 0.000000507 0.000000223 35 1 0.000000456 -0.000001895 -0.000001463 36 1 -0.000000912 -0.000003287 -0.000002137 37 1 -0.000001604 -0.000002152 -0.000001120 38 1 -0.000001662 -0.000001041 -0.000000285 39 1 0.000001154 0.000001705 0.000000961 40 1 0.000001188 0.000000582 0.000000189 41 1 0.000001619 0.000001993 0.000001027 42 1 0.000001747 0.000001464 0.000000605 43 1 0.000000475 -0.000000554 -0.000000523 44 1 -0.000001748 -0.000000985 -0.000000256 45 1 -0.000001723 -0.000000651 -0.000000056 46 1 0.000002771 -0.000000299 -0.000000925 47 1 0.000002835 -0.000001788 -0.000001991 48 1 0.000002781 -0.000000766 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000039 Search for a local minimum. Step number 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 90 DE= -1.64D-11 DEPred=-1.07D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00285 0.00321 0.00451 0.00857 Eigenvalues --- 0.01010 0.01189 0.01354 0.01509 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02093 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02184 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02439 Eigenvalues --- 0.02488 0.02543 0.03228 0.03389 0.04532 Eigenvalues --- 0.04569 0.04778 0.05254 0.05496 0.05534 Eigenvalues --- 0.05662 0.06005 0.06410 0.06588 0.07156 Eigenvalues --- 0.07384 0.08235 0.09072 0.09362 0.12692 Eigenvalues --- 0.14782 0.15487 0.15838 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16013 0.16042 0.16116 0.16859 0.18375 Eigenvalues --- 0.19348 0.21033 0.21202 0.22026 0.22176 Eigenvalues --- 0.22906 0.22946 0.23301 0.23531 0.23813 Eigenvalues --- 0.24116 0.24414 0.24752 0.24967 0.24975 Eigenvalues --- 0.25013 0.25151 0.25385 0.25882 0.26934 Eigenvalues --- 0.28523 0.29004 0.29705 0.30388 0.31608 Eigenvalues --- 0.32524 0.32731 0.33492 0.34427 0.34496 Eigenvalues --- 0.34649 0.34738 0.34900 0.35266 0.35331 Eigenvalues --- 0.35360 0.35390 0.35405 0.35440 0.35452 Eigenvalues --- 0.35678 0.35903 0.35986 0.36094 0.36486 Eigenvalues --- 0.39302 0.41142 0.41432 0.41840 0.42320 Eigenvalues --- 0.42931 0.44115 0.45389 0.46272 0.46538 Eigenvalues --- 0.46727 0.46921 0.47063 0.47257 0.47743 Eigenvalues --- 0.47862 0.47991 0.48690 0.51133 0.51608 Eigenvalues --- 0.52627 0.53189 0.54318 0.55577 0.58947 Eigenvalues --- 0.63891 0.65073 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.53939926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29214395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.192072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996292 7.972913 6.691893 2 9 0 -2.042501 10.785546 2.824366 3 9 0 2.437563 9.519139 0.032424 4 8 0 1.047526 8.397426 4.476819 5 7 0 1.088605 11.135385 5.110539 6 7 0 2.078635 10.843464 5.978894 7 7 0 2.756041 12.416636 4.498231 8 7 0 -0.525810 7.362369 6.471546 9 7 0 3.815696 4.289737 11.927146 10 6 0 3.051714 11.639118 5.571731 11 6 0 1.512222 12.064747 4.232921 12 6 0 -0.149030 10.399698 5.133795 13 6 0 -0.089733 9.166105 4.189699 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367142 7.088603 3.437486 16 6 0 -1.515315 7.866026 5.789414 17 6 0 -2.201012 7.294499 8.052837 18 6 0 -0.885713 7.039718 7.759749 19 6 0 3.020126 4.760523 11.221756 20 6 0 0.115654 6.462882 8.663408 21 6 0 -0.086649 6.433763 10.050955 22 6 0 0.860687 5.874087 10.893469 23 6 0 2.039612 5.337480 10.355800 24 6 0 2.257453 5.370816 8.971700 25 6 0 1.301092 5.929635 8.137430 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187294 9.343379 2.014962 28 6 0 1.327453 9.829056 0.722529 29 6 0 0.361943 10.624950 0.121475 30 6 0 -0.782143 10.938173 0.849590 31 6 0 -0.919448 10.450136 2.139856 32 1 0 4.009150 11.663310 6.073713 33 1 0 0.887993 12.447582 3.438014 34 1 0 0.883797 7.976148 5.342365 35 1 0 -2.247595 8.940679 4.114300 36 1 0 -2.738605 7.100008 8.970173 37 1 0 -0.983343 6.870300 10.480070 38 1 0 0.701975 5.856560 11.966866 39 1 0 3.172396 4.956716 8.560381 40 1 0 1.461706 5.952109 7.064900 41 1 0 1.964094 8.734176 2.460251 42 1 0 0.507703 10.988518 -0.889982 43 1 0 -1.569452 11.556186 0.430753 44 1 0 -0.968713 11.062311 4.851985 45 1 0 -0.299197 10.072557 6.164126 46 1 0 -0.480893 6.483534 3.640659 47 1 0 -2.257136 6.472962 3.592361 48 1 0 -1.339858 7.401343 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402619 3.892660 5.497199 2.810642 0.000000 6 N 5.873953 5.190199 6.102719 3.050003 1.348857 7 N 7.592639 5.337442 5.332949 4.367325 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323694 9 N 9.347558 12.624366 13.066381 8.946689 10.038229 10 C 7.160600 5.850438 5.962836 3.965371 2.078518 11 C 6.566304 4.031927 4.998055 3.704683 1.346617 12 C 4.052636 3.011241 5.787040 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745303 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928044 4.234381 17 C 1.716066 6.288835 9.528506 4.955538 5.850735 18 C 2.542776 6.302967 8.769449 4.044553 5.262198 19 C 8.187575 11.508573 12.173125 7.912799 9.039724 20 C 3.981365 7.578751 9.445944 4.705143 5.949941 21 C 4.703010 8.659502 10.782493 6.017750 6.920562 22 C 6.077383 9.882376 11.564395 6.897502 7.821475 23 C 6.762400 10.152220 11.145256 6.701487 7.876096 24 C 6.290489 9.251952 9.856556 5.552319 7.035981 25 C 4.973135 7.936507 8.936847 4.422031 6.025533 26 C 5.250405 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067479 30 C 6.915759 2.347666 3.612191 4.791646 4.657712 31 C 5.583096 1.357314 4.071554 3.680218 3.650590 32 H 7.942128 6.924681 6.600344 4.689060 3.120255 33 H 6.760034 3.424430 4.751315 4.184296 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174345 35 H 2.853261 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199909 10.607934 6.017334 6.769681 37 H 4.429221 8.663762 11.308061 6.518862 7.163503 38 H 6.780964 10.743015 12.603875 7.916831 8.661680 39 H 7.116277 9.699087 9.699575 5.747090 7.376961 40 H 4.908822 7.322821 7.945547 3.584590 5.552034 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030363 43 H 7.353747 2.558719 4.512692 5.761683 5.398402 44 H 4.128041 2.311029 6.100186 3.362675 2.074789 45 H 3.458520 3.834248 6.737499 2.732532 2.040991 46 H 4.225578 4.648899 5.545416 2.588090 5.124801 47 H 3.521832 4.385689 6.632688 3.925127 5.936080 48 H 4.644705 3.483513 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375370 6.341146 0.000000 9 N 9.019447 11.061561 7.619272 0.000000 10 C 1.321260 1.358072 5.647913 9.746198 0.000000 11 C 2.204717 1.319584 5.592618 11.178456 2.084132 12 C 2.423553 3.593246 3.340196 9.959934 3.460160 13 C 3.273617 4.331232 2.941166 9.944819 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160429 10.332947 6.692419 16 C 4.670923 6.373357 1.303110 8.881513 5.928015 17 C 5.933951 7.965167 2.304645 7.761420 7.254153 18 C 5.140748 7.267126 1.375899 6.858050 6.437797 19 C 8.085554 10.192723 6.473620 1.162818 8.901621 20 C 5.499947 7.730947 2.454549 5.391183 6.706142 21 C 6.380878 8.643402 3.723888 4.831690 7.550397 22 C 7.094445 9.343253 4.867315 3.508665 8.145985 23 C 7.033825 9.216227 5.076317 2.592560 7.976360 24 C 6.240092 8.360867 4.238349 3.511626 7.175113 25 C 5.423059 7.579039 2.857528 4.834713 6.499668 26 C 3.993680 4.247013 4.401535 11.272726 4.574376 27 C 4.330993 4.251176 5.169165 11.432374 4.625698 28 C 5.405799 4.795034 6.524594 12.744366 5.455653 29 C 6.107711 5.300739 7.194160 13.836083 6.161874 30 C 5.873906 5.293125 6.667719 13.713281 6.122776 31 C 4.886862 4.789392 5.334117 12.496526 5.381596 32 H 2.099530 2.149402 6.262765 9.416458 1.081321 33 H 3.232165 2.148167 6.087738 12.132075 3.144527 34 H 3.170853 4.892422 1.907555 8.095986 4.262607 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794632 8.857535 3.347899 7.720115 8.104364 37 H 6.739609 8.973697 4.064447 5.637740 7.944501 38 H 7.913294 10.150582 5.828676 3.485938 8.936275 39 H 6.520291 8.504400 4.881304 3.491962 7.321277 40 H 5.048304 7.074829 2.508211 5.652096 6.090956 41 H 4.104030 4.282645 4.916499 10.620903 4.393508 42 H 7.047718 6.010606 8.270985 14.835608 6.974884 43 H 6.678201 5.999553 7.427548 14.627650 6.913154 44 H 3.256402 3.979087 4.063092 10.900286 4.124873 45 H 2.506531 4.195759 2.736965 9.142524 3.746152 46 H 5.570235 6.812846 2.964505 9.588498 6.541283 47 H 6.602707 7.828142 3.475377 10.541082 7.667527 48 H 6.034200 6.809735 4.161722 11.278800 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730084 4.783748 3.914677 4.694593 18 C 6.590866 4.327563 4.230882 3.663404 4.349266 19 C 10.221022 8.882968 8.861727 8.894290 9.233793 20 C 7.277397 5.294030 5.231030 4.918119 5.468132 21 C 8.253114 6.317515 6.466841 6.131351 6.768047 22 C 9.116560 7.394222 7.528692 7.325893 7.875909 23 C 9.111746 7.595100 7.563947 7.518566 7.907938 24 C 8.235296 6.768333 6.540721 6.572194 6.834911 25 C 7.275257 5.577288 5.290908 5.211968 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165970 4.686673 3.803838 4.786863 4.705520 29 C 4.505568 5.043330 4.345421 5.136837 5.146981 30 C 4.240307 4.364080 3.843954 4.426715 4.675320 31 C 3.591784 3.091886 2.557151 3.118660 3.631003 32 H 3.127989 4.446417 5.156198 6.579651 7.535394 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282806 2.642693 1.921561 2.497051 3.079453 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072157 5.684334 5.842791 4.953398 5.700146 37 H 8.499235 6.460293 6.755592 6.299392 7.056411 38 H 9.950477 8.249556 8.489065 8.260850 8.862816 39 H 8.485706 7.238744 6.889362 7.048739 7.169129 40 H 6.736988 5.109275 4.582959 4.582313 4.738368 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330241 6.088013 5.429666 6.191297 6.119752 43 H 4.920552 5.047144 4.693797 5.099733 5.388940 44 H 2.746481 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180795 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219638 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132547 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832524 9.505161 30 C 5.863232 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418094 7.715333 32 H 6.709687 7.846627 6.941182 8.667698 6.993589 33 H 5.682924 7.575804 7.146217 11.145560 7.982349 34 H 2.442891 4.162614 3.138759 7.033590 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848985 10.578391 43 H 6.506570 8.755399 8.635980 13.553266 9.826390 44 H 3.375468 5.095137 4.964195 9.808025 6.071042 45 H 2.547180 3.860276 3.476798 8.050791 4.410019 46 H 2.756530 4.804559 4.176137 8.526367 5.058093 47 H 2.705174 4.535849 4.423701 9.433431 5.598728 48 H 3.435112 5.728540 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662480 27 C 8.640948 9.537847 9.292107 8.082246 7.010792 28 C 10.027324 10.922805 10.652762 9.422825 8.377764 29 C 10.787115 11.783687 11.641019 10.465437 9.337211 30 C 10.268327 11.367645 11.388507 10.305497 9.085039 31 C 8.911246 10.036675 10.119142 9.086599 7.831770 32 H 7.742234 8.164433 7.888693 7.145786 6.668398 33 H 8.991493 9.939587 9.986769 9.087228 8.046042 34 H 5.048914 5.935819 5.782128 4.674051 3.489231 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595519 7.334659 6.366740 42 H 11.866050 12.850358 12.678667 11.483596 10.378628 43 H 10.999373 12.151553 12.255783 11.218368 9.964485 44 H 7.016466 8.170918 8.492096 7.731321 6.503117 45 H 5.328549 6.429554 6.742486 6.043616 4.859903 46 H 6.422601 7.400980 7.263574 6.095628 4.868595 47 H 6.813662 7.961510 8.092928 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460624 6.260284 7.057581 7.125572 33 H 3.000166 3.427935 3.797849 3.820752 3.430394 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192557 37 H 8.274261 9.082171 10.454837 11.099895 10.456300 38 H 9.984003 10.556223 11.941820 12.773663 12.313376 39 H 8.093606 8.125636 9.411453 10.547164 10.529602 40 H 5.852835 6.089161 7.434676 8.441331 8.278029 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330108 3.688421 4.793549 5.499668 5.265418 47 H 4.012442 4.753060 5.687582 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888544 4.860071 0.000000 35 H 2.817954 7.099217 4.752646 3.499154 0.000000 36 H 7.822143 8.645542 8.506089 5.201001 5.216191 37 H 9.076259 8.204506 9.175975 5.577196 6.812328 38 H 10.968140 8.909827 10.780422 6.957710 8.937256 39 H 9.388504 7.201533 9.357896 4.970944 8.063244 40 H 7.082246 6.331646 7.461543 2.719897 5.603259 41 H 3.370755 5.081259 3.987906 3.169895 4.529553 42 H 3.392128 7.823588 4.583125 6.932386 6.068621 43 H 2.137027 7.935696 3.984625 6.554314 4.568290 44 H 2.780796 5.160712 2.713973 3.632722 2.584771 45 H 4.089258 4.593531 3.805503 2.543559 3.046175 46 H 4.263645 7.273948 6.122482 2.643119 3.063190 47 H 4.440394 8.506655 6.753647 3.897121 2.522328 48 H 3.087824 7.768078 5.614743 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012460 7.276042 5.403247 42 H 11.085201 12.184458 13.844612 11.523567 9.463386 43 H 9.702893 11.103595 13.066255 11.494737 9.198125 44 H 5.982628 7.017728 8.972881 8.257075 6.076027 45 H 4.760321 5.417552 7.242152 6.630673 4.570587 46 H 5.820740 6.868739 8.433149 6.315169 3.972597 47 H 5.435610 7.015765 8.903293 7.513990 5.114646 48 H 6.733549 8.114914 9.912825 8.025291 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526572 6.465207 6.100840 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930397 4.837828 48 H 3.563344 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921272637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377532807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000017 0.000010 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3451 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000392 -0.000003090 -0.000002056 2 9 -0.000000356 -0.000001427 -0.000000920 3 9 0.000002407 0.000002877 0.000001481 4 8 0.000000727 0.000000770 0.000000380 5 7 -0.000001903 0.000000486 0.000001217 6 7 -0.000002399 0.000001415 0.000001377 7 7 -0.000002420 0.000002250 0.000002279 8 7 0.000000472 -0.000000909 -0.000000703 9 7 -0.000000383 0.000001624 0.000001162 10 6 -0.000002784 0.000002280 0.000002254 11 6 -0.000002336 0.000001208 0.000001460 12 6 -0.000001265 -0.000000188 0.000000119 13 6 0.000000161 -0.000000148 -0.000000091 14 6 0.000000879 -0.000001149 -0.000001199 15 6 0.000002399 -0.000001028 -0.000001332 16 6 0.000000461 -0.000001633 -0.000001138 17 6 -0.000000554 -0.000002703 -0.000001763 18 6 -0.000000190 -0.000001419 -0.000001186 19 6 -0.000000238 0.000000997 0.000000886 20 6 -0.000000259 -0.000000856 -0.000000546 21 6 -0.000000993 -0.000001299 -0.000000585 22 6 -0.000001045 -0.000000706 -0.000000223 23 6 -0.000000299 0.000000447 0.000000347 24 6 0.000000598 0.000000869 0.000000549 25 6 0.000000592 0.000000231 -0.000000018 26 6 0.000000639 0.000000326 0.000000115 27 6 0.000001417 0.000001415 0.000000659 28 6 0.000001746 0.000001856 0.000000792 29 6 0.000001435 0.000001103 0.000000493 30 6 0.000000759 0.000000024 -0.000000193 31 6 0.000000395 -0.000000338 -0.000000428 32 1 -0.000003013 0.000002944 0.000002841 33 1 -0.000002123 0.000000929 0.000001058 34 1 0.000000526 0.000000457 0.000000261 35 1 0.000000437 -0.000001869 -0.000001458 36 1 -0.000000920 -0.000003307 -0.000002158 37 1 -0.000001628 -0.000002155 -0.000001145 38 1 -0.000001668 -0.000001050 -0.000000352 39 1 0.000001137 0.000001753 0.000000958 40 1 0.000001204 0.000000632 0.000000120 41 1 0.000001635 0.000001967 0.000001025 42 1 0.000001744 0.000001458 0.000000622 43 1 0.000000482 -0.000000552 -0.000000503 44 1 -0.000001783 -0.000000960 -0.000000265 45 1 -0.000001740 -0.000000704 -0.000000087 46 1 0.000002829 -0.000000311 -0.000000897 47 1 0.000002834 -0.000001770 -0.000001965 48 1 0.000002777 -0.000000747 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001412 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 0.000000046 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 91 DE= -6.00D-11 DEPred=-9.19D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00285 0.00326 0.00429 0.00856 Eigenvalues --- 0.01009 0.01209 0.01354 0.01484 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02088 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02183 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02263 0.02438 Eigenvalues --- 0.02488 0.02544 0.03227 0.03390 0.04514 Eigenvalues --- 0.04545 0.04780 0.05255 0.05496 0.05531 Eigenvalues --- 0.05662 0.06012 0.06380 0.06579 0.07163 Eigenvalues --- 0.07371 0.08233 0.09063 0.09361 0.12687 Eigenvalues --- 0.14802 0.15478 0.15836 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16012 0.16042 0.16114 0.16892 0.18366 Eigenvalues --- 0.19345 0.21036 0.21195 0.22026 0.22176 Eigenvalues --- 0.22927 0.22948 0.23285 0.23537 0.23811 Eigenvalues --- 0.24121 0.24415 0.24755 0.24970 0.24975 Eigenvalues --- 0.25014 0.25146 0.25393 0.25881 0.26948 Eigenvalues --- 0.28539 0.28993 0.29699 0.30382 0.31597 Eigenvalues --- 0.32506 0.32721 0.33482 0.34426 0.34495 Eigenvalues --- 0.34644 0.34733 0.34903 0.35266 0.35338 Eigenvalues --- 0.35361 0.35391 0.35407 0.35438 0.35452 Eigenvalues --- 0.35677 0.35903 0.35987 0.36077 0.36482 Eigenvalues --- 0.39348 0.41118 0.41468 0.41825 0.42318 Eigenvalues --- 0.42944 0.44099 0.45389 0.46289 0.46534 Eigenvalues --- 0.46723 0.46922 0.47058 0.47249 0.47741 Eigenvalues --- 0.47866 0.47990 0.48688 0.51091 0.51805 Eigenvalues --- 0.52623 0.53164 0.54303 0.55563 0.58941 Eigenvalues --- 0.63883 0.64955 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.46151697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55771047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02773 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00001 -0.00001 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00004 0.00004 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00004 0.00004 -1.81261 D66 1.32955 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.247537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996308 7.972869 6.691879 2 9 0 -2.042498 10.785563 2.824374 3 9 0 2.437546 9.519127 0.032413 4 8 0 1.047519 8.397421 4.476813 5 7 0 1.088620 11.135371 5.110546 6 7 0 2.078640 10.843441 5.978907 7 7 0 2.756077 12.416595 4.498240 8 7 0 -0.525811 7.362381 6.471548 9 7 0 3.815713 4.289789 11.927156 10 6 0 3.051732 11.639078 5.571746 11 6 0 1.512254 12.064722 4.232925 12 6 0 -0.149024 10.399699 5.133796 13 6 0 -0.089736 9.166107 4.189698 14 6 0 -1.387743 8.311806 4.361174 15 6 0 -1.367161 7.088615 3.437480 16 6 0 -1.515320 7.866025 5.789412 17 6 0 -2.201027 7.294456 8.052823 18 6 0 -0.885719 7.039708 7.759743 19 6 0 3.020139 4.760564 11.221763 20 6 0 0.115652 6.462884 8.663406 21 6 0 -0.086662 6.433746 10.050951 22 6 0 0.860678 5.874082 10.893467 23 6 0 2.039620 5.337507 10.355804 24 6 0 2.257473 5.370864 8.971707 25 6 0 1.301108 5.929669 8.137433 26 6 0 0.045824 9.650214 2.755025 27 6 0 1.187284 9.343374 2.014957 28 6 0 1.327442 9.829052 0.722524 29 6 0 0.361935 10.624953 0.121474 30 6 0 -0.782146 10.938184 0.849594 31 6 0 -0.919450 10.450146 2.139859 32 1 0 4.009166 11.663260 6.073734 33 1 0 0.888036 12.447562 3.438012 34 1 0 0.883793 7.976149 5.342363 35 1 0 -2.247600 8.940693 4.114308 36 1 0 -2.738623 7.099943 8.970151 37 1 0 -0.983371 6.870259 10.480061 38 1 0 0.701956 5.856540 11.966863 39 1 0 3.172430 4.956789 8.560392 40 1 0 1.461732 5.952158 7.064905 41 1 0 1.964081 8.734165 2.460242 42 1 0 0.507694 10.988521 -0.889983 43 1 0 -1.569452 11.556203 0.430760 44 1 0 -0.968700 11.062321 4.851984 45 1 0 -0.299199 10.072556 6.164125 46 1 0 -0.480912 6.483543 3.640644 47 1 0 -2.257156 6.472977 3.592359 48 1 0 -1.339884 7.401361 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876331 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402654 3.892666 5.497206 2.810637 0.000000 6 N 5.873978 5.190204 6.102738 3.050002 1.348857 7 N 7.592674 5.337455 5.332953 4.367309 2.190175 8 N 2.554329 5.226892 7.409149 2.743290 4.323675 9 N 9.347558 12.624356 13.066378 8.946683 10.038187 10 C 7.160628 5.850447 5.962853 3.965362 2.078518 11 C 6.566343 4.031939 4.998051 3.704667 1.346617 12 C 4.052673 3.011240 5.787042 2.423316 1.439971 13 C 4.016577 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901579 2.439509 3.829680 15 C 3.745282 3.807808 5.654880 2.936642 5.020581 16 C 1.737581 4.194410 7.176415 2.928044 4.234381 17 C 1.716066 6.288850 9.528509 4.955545 5.850760 18 C 2.542776 6.302971 8.769449 4.044555 5.262197 19 C 8.187576 11.508565 12.173122 7.912794 9.039686 20 C 3.981365 7.578751 9.445943 4.705142 5.949926 21 C 4.703010 8.659505 10.782500 6.017757 6.920561 22 C 6.077383 9.882376 11.564400 6.897506 7.821464 23 C 6.762400 10.152214 11.145254 6.701482 7.876063 24 C 6.290490 9.251942 9.856545 5.552306 7.035931 25 C 4.973135 7.936498 8.936836 4.422018 6.025490 26 C 5.250417 2.378007 3.626311 2.353176 2.973481 27 C 6.422954 3.628575 2.350430 2.641042 3.578220 28 C 7.600884 4.085240 1.343368 4.027731 4.584566 29 C 7.841019 3.621154 2.353497 4.939728 5.067488 30 C 6.915772 2.347666 3.612191 4.791646 4.657720 31 C 5.583111 1.357314 4.071554 3.680218 3.650597 32 H 7.942151 6.924690 6.600367 4.689052 3.120255 33 H 6.760079 3.424445 4.751296 4.184279 2.135287 34 H 4.108088 4.774543 5.743735 0.976449 3.174331 35 H 2.853265 2.260430 6.240757 3.359221 4.115758 36 H 2.453349 7.199928 10.607937 6.017342 6.769713 37 H 4.429220 8.663770 11.308073 6.518874 7.163520 38 H 6.780964 10.743017 12.603885 7.916839 8.661677 39 H 7.116278 9.699072 9.699557 5.747070 7.376895 40 H 4.908823 7.322810 7.945528 3.584564 5.551975 41 H 6.564434 4.515917 2.595127 2.240546 3.681893 42 H 8.880137 4.510113 2.595046 5.983955 6.030372 43 H 7.353762 2.558719 4.512693 5.761683 5.398410 44 H 4.128090 2.311026 6.100182 3.362675 2.074790 45 H 3.458557 3.834242 6.737503 2.732536 2.040991 46 H 4.225558 4.648895 5.545403 2.588089 5.124797 47 H 3.521796 4.385690 6.632682 3.925127 5.936078 48 H 4.644686 3.483508 4.930923 3.323396 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375344 6.341120 0.000000 9 N 9.019392 11.061491 7.619273 0.000000 10 C 1.321260 1.358072 5.647884 9.746125 0.000000 11 C 2.204717 1.319584 5.592598 11.178403 2.084132 12 C 2.423553 3.593246 3.340186 9.959913 3.460160 13 C 3.273619 4.331227 2.941161 9.944811 4.230186 14 C 4.587161 5.834323 2.469415 10.024802 5.678483 15 C 5.694832 6.820093 3.160441 10.332967 6.692415 16 C 4.670917 6.373355 1.303110 8.881513 5.928008 17 C 5.933967 7.965189 2.304645 7.761420 7.254168 18 C 5.140738 7.267117 1.375900 6.858050 6.437784 19 C 8.085503 10.192660 6.473621 1.162818 8.901554 20 C 5.499921 7.730920 2.454549 5.391183 6.706111 21 C 6.380868 8.643393 3.723888 4.831690 7.550383 22 C 7.094424 9.343230 4.867315 3.508665 8.145957 23 C 7.033779 9.216173 5.076317 2.592560 7.976301 24 C 6.240026 8.360792 4.238350 3.511626 7.175033 25 C 5.423001 7.578975 2.857528 4.834713 6.499599 26 C 3.993689 4.247015 4.401532 11.272719 4.574383 27 C 4.331007 4.251175 5.169162 11.432369 4.625708 28 C 5.405817 4.795040 6.524591 12.744360 5.455669 29 C 6.107728 5.300752 7.194158 13.836077 6.161893 30 C 5.873920 5.293141 6.667716 13.713273 6.122793 31 C 4.886872 4.789403 5.334114 12.496518 5.381607 32 H 2.099530 2.149402 6.262733 9.416371 1.081321 33 H 3.232166 2.148167 6.087723 12.132029 3.144527 34 H 3.170838 4.892397 1.907551 8.095981 4.262585 35 H 5.080702 6.104595 3.318464 10.928644 6.122772 36 H 6.794655 8.857568 3.347899 7.720115 8.104389 37 H 6.739619 8.973712 4.064447 5.637740 7.944511 38 H 7.913283 10.150570 5.828676 3.485938 8.936259 39 H 6.520208 8.504301 4.881304 3.491962 7.321173 40 H 5.048229 7.074747 2.508212 5.652096 6.090869 41 H 4.104044 4.282637 4.916496 10.620899 4.393514 42 H 7.047736 6.010621 8.270983 14.835601 6.974905 43 H 6.678214 5.999572 7.427546 14.627641 6.913172 44 H 3.256400 3.979090 4.063089 10.900268 4.124873 45 H 2.506529 4.195760 2.736953 9.142506 3.746151 46 H 5.570232 6.812831 2.964522 9.588525 6.541275 47 H 6.602704 7.828137 3.475389 10.541105 7.667521 48 H 6.034204 6.809733 4.161733 11.278822 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312132 1.554537 0.000000 14 C 4.744556 2.547678 1.563347 0.000000 15 C 5.803913 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952304 2.506310 1.501619 2.481512 17 C 7.150910 4.730112 4.783759 3.914677 4.694581 18 C 6.590864 4.327569 4.230885 3.663405 4.349269 19 C 10.220974 8.882949 8.861720 8.894292 9.233812 20 C 7.277379 5.294026 5.231029 4.918120 5.468142 21 C 8.253112 6.317522 6.466846 6.131352 6.768052 22 C 9.116545 7.394222 7.528694 7.325895 7.875919 23 C 9.111706 7.595085 7.563941 7.518568 7.907954 24 C 8.235238 6.768306 6.540709 6.572196 6.834933 25 C 7.275207 5.577264 5.290897 5.211969 5.527420 26 C 3.188175 2.501648 1.520205 2.534988 3.004007 27 C 3.525723 3.553688 2.528182 3.633130 3.692248 28 C 4.165968 4.686674 3.803839 4.786862 4.705515 29 C 4.505574 5.043331 4.345421 5.136836 5.146975 30 C 4.240317 4.364080 3.843954 4.426715 4.675316 31 C 3.591791 3.091886 2.557151 3.118660 3.630999 32 H 3.127990 4.446416 5.156197 6.579645 7.535389 33 H 1.080788 2.853931 3.505570 4.809977 5.814140 34 H 4.282785 2.642689 1.921561 2.497053 3.079462 35 H 4.889799 2.751740 2.170915 1.093524 2.159505 36 H 8.072193 5.684367 5.842805 4.953398 5.700130 37 H 8.499253 6.460312 6.755603 6.299393 7.056410 38 H 9.950473 8.249562 8.489070 8.260852 8.862823 39 H 8.485628 7.238708 6.889344 7.048741 7.169156 40 H 6.736921 5.109240 4.582940 4.582315 4.738394 41 H 3.799890 3.793034 2.719515 3.876424 3.841875 42 H 5.330248 6.088013 5.429666 6.191296 6.119746 43 H 4.920565 5.047144 4.693797 5.099734 5.388936 44 H 2.746484 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955927 4.204275 2.765976 2.164267 1.092166 47 H 6.773950 4.715866 3.508200 2.174454 1.093202 48 H 5.768582 4.234904 2.813304 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218086 5.720989 10.219632 6.713636 27 C 4.871668 7.220425 6.527388 10.446378 7.324445 28 C 6.132547 8.521006 7.886760 11.780867 8.709600 29 C 6.577332 8.975927 8.529583 12.832519 9.505161 30 C 5.863234 8.196126 7.934671 12.657104 9.049310 31 C 4.511317 6.823779 6.573837 11.418087 7.715333 32 H 6.709678 7.846638 6.941164 8.667618 6.993551 33 H 5.682930 7.575836 7.146220 11.145519 7.982336 34 H 2.442893 4.162620 3.138761 7.033585 3.729522 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631217 2.672937 3.409227 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893187 7.120242 6.251181 9.678276 6.859640 42 H 7.645711 10.047739 9.610021 13.848980 10.578390 43 H 6.506573 8.755410 8.635984 13.553258 9.826390 44 H 3.375481 5.095174 4.964208 9.808010 6.071044 45 H 2.547183 3.860306 3.476805 8.050775 4.410016 46 H 2.756531 4.804549 4.176142 8.526393 5.058107 47 H 2.705170 4.535826 4.423699 9.433452 5.598735 48 H 3.435112 5.728530 5.400642 10.196893 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974569 9.008740 8.963621 7.864564 6.662470 27 C 8.640954 9.537851 9.292103 8.082235 7.010781 28 C 10.027330 10.922809 10.652759 9.422814 8.377754 29 C 10.787121 11.783690 11.641015 10.465426 9.337202 30 C 10.268332 11.367647 11.388502 10.305487 9.085030 31 C 8.911250 10.036676 10.119137 9.086589 7.831761 32 H 7.742214 8.164397 7.888623 7.145693 6.668320 33 H 8.991495 9.939577 9.986735 9.087178 8.046000 34 H 5.048920 5.935821 5.782124 4.674040 3.489219 35 H 6.796923 8.063652 8.385671 7.525536 6.151839 36 H 2.940212 4.261085 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973119 8.595516 7.334648 6.366729 42 H 11.866056 12.850361 12.678663 11.483586 10.378619 43 H 10.999377 12.151554 12.255777 11.218358 9.964477 44 H 7.016477 8.170922 8.492085 7.731300 6.503100 45 H 5.328557 6.429554 6.742472 6.043592 4.859880 46 H 6.422612 7.400996 7.263598 6.095657 4.868622 47 H 6.813662 7.961516 8.092946 7.108721 5.797769 48 H 7.822463 8.915001 8.895406 7.770298 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547455 5.460638 6.260305 7.057604 7.125591 33 H 3.000158 3.427918 3.797835 3.820747 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758780 4.045721 5.007426 5.058570 4.098278 36 H 7.272195 8.295810 9.591886 10.016898 9.192570 37 H 8.274272 9.082183 10.454848 11.099906 10.456310 38 H 9.984009 10.556230 11.941828 12.773669 12.313381 39 H 8.093589 8.125618 9.411435 10.547147 10.529586 40 H 5.852818 6.089142 7.434658 8.441315 8.278015 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883202 4.933518 4.008658 45 H 3.452445 4.467319 5.684741 6.103759 5.406181 46 H 3.330101 3.688410 4.793538 5.499657 5.265409 47 H 4.012441 4.753057 5.687578 6.012120 5.443941 48 H 2.666548 3.209197 3.973678 4.293687 3.897983 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888522 4.860052 0.000000 35 H 2.817957 7.099214 4.752654 3.499155 0.000000 36 H 7.822157 8.645562 8.506130 5.201008 5.216193 37 H 9.076269 8.204511 9.175998 5.577207 6.812326 38 H 10.968144 8.909804 10.780422 6.957716 8.937254 39 H 9.388488 7.201413 9.357827 4.970926 8.063243 40 H 7.082231 6.331550 7.461485 2.719872 5.603259 41 H 3.370755 5.081269 3.987885 3.169895 4.529553 42 H 3.392128 7.823614 4.583121 6.932386 6.068623 43 H 2.137027 7.935716 3.984636 6.554315 4.568293 44 H 2.780792 5.160712 2.713978 3.632720 2.584774 45 H 4.089255 4.593530 3.805506 2.543558 3.046167 46 H 4.263639 7.273939 6.122467 2.643130 3.063190 47 H 4.440393 8.506647 6.753645 3.897127 2.522330 48 H 3.087819 7.768081 5.614737 3.740216 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745235 10.012469 7.276024 5.403225 42 H 11.085209 12.184469 13.844619 11.523550 9.463371 43 H 9.702907 11.103604 13.066259 11.494722 9.198112 44 H 5.982672 7.017753 8.972890 8.257044 6.076000 45 H 4.760357 5.417574 7.242159 6.630640 4.570554 46 H 5.820726 6.868744 8.433163 6.315204 3.972630 47 H 5.435581 7.015754 8.903295 7.514026 5.114680 48 H 6.733534 8.114914 9.912834 8.025319 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542299 7.158947 6.056916 1.774706 0.000000 46 H 3.526562 6.465196 6.100832 4.761354 4.391127 47 H 4.920722 6.937286 6.025598 4.930401 4.837825 48 H 3.563345 5.200208 4.599521 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922331317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378591549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000018 -0.000012 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2017 951. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000192 -0.000003032 -0.000002167 2 9 -0.000000284 -0.000001470 -0.000000972 3 9 0.000002396 0.000002908 0.000001481 4 8 0.000000669 0.000000845 0.000000353 5 7 -0.000001881 0.000000814 0.000000880 6 7 -0.000002217 0.000001267 0.000001595 7 7 -0.000002933 0.000002273 0.000002206 8 7 0.000000266 -0.000000990 -0.000000736 9 7 -0.000000273 0.000001512 0.000001270 10 6 -0.000002654 0.000002196 0.000002317 11 6 -0.000002122 0.000001335 0.000001382 12 6 -0.000001456 -0.000000385 0.000000124 13 6 0.000000365 -0.000000064 -0.000000146 14 6 0.000000703 -0.000001309 -0.000001036 15 6 0.000002448 -0.000001007 -0.000001310 16 6 0.000000271 -0.000001547 -0.000001346 17 6 -0.000000453 -0.000002607 -0.000001768 18 6 -0.000000080 -0.000001582 -0.000000944 19 6 -0.000000294 0.000001100 0.000000828 20 6 -0.000000152 -0.000000831 -0.000000567 21 6 -0.000001015 -0.000001306 -0.000000819 22 6 -0.000001118 -0.000000627 -0.000000193 23 6 -0.000000267 0.000000389 0.000000337 24 6 0.000000510 0.000000886 0.000000372 25 6 0.000000508 0.000000308 0.000000106 26 6 0.000000676 0.000000340 0.000000038 27 6 0.000001337 0.000001456 0.000000689 28 6 0.000001840 0.000001746 0.000000889 29 6 0.000001396 0.000001161 0.000000458 30 6 0.000000727 0.000000028 -0.000000180 31 6 0.000000385 -0.000000411 -0.000000285 32 1 -0.000002989 0.000002958 0.000002862 33 1 -0.000002032 0.000000818 0.000001229 34 1 0.000000527 0.000000496 0.000000243 35 1 0.000000469 -0.000001906 -0.000001454 36 1 -0.000000912 -0.000003287 -0.000002134 37 1 -0.000001608 -0.000002149 -0.000001113 38 1 -0.000001659 -0.000001040 -0.000000298 39 1 0.000001138 0.000001710 0.000000970 40 1 0.000001193 0.000000579 0.000000181 41 1 0.000001613 0.000001996 0.000001022 42 1 0.000001748 0.000001466 0.000000599 43 1 0.000000477 -0.000000554 -0.000000523 44 1 -0.000001741 -0.000000991 -0.000000251 45 1 -0.000001722 -0.000000642 -0.000000044 46 1 0.000002770 -0.000000300 -0.000000929 47 1 0.000002841 -0.000001784 -0.000001994 48 1 0.000002781 -0.000000766 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001411 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 0.000000044 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 92 DE= 5.82D-11 DEPred=-1.25D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00286 0.00321 0.00452 0.00857 Eigenvalues --- 0.01010 0.01192 0.01353 0.01509 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02094 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02184 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02438 Eigenvalues --- 0.02488 0.02544 0.03229 0.03390 0.04532 Eigenvalues --- 0.04566 0.04779 0.05256 0.05498 0.05535 Eigenvalues --- 0.05662 0.06006 0.06414 0.06588 0.07155 Eigenvalues --- 0.07389 0.08234 0.09072 0.09361 0.12695 Eigenvalues --- 0.14788 0.15488 0.15839 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16115 0.16872 0.18370 Eigenvalues --- 0.19352 0.21036 0.21207 0.22026 0.22175 Eigenvalues --- 0.22914 0.22949 0.23304 0.23531 0.23816 Eigenvalues --- 0.24117 0.24417 0.24755 0.24969 0.24976 Eigenvalues --- 0.25014 0.25156 0.25390 0.25882 0.26929 Eigenvalues --- 0.28535 0.29007 0.29710 0.30387 0.31609 Eigenvalues --- 0.32523 0.32730 0.33493 0.34427 0.34496 Eigenvalues --- 0.34650 0.34737 0.34899 0.35268 0.35330 Eigenvalues --- 0.35360 0.35390 0.35406 0.35441 0.35452 Eigenvalues --- 0.35678 0.35902 0.35987 0.36100 0.36495 Eigenvalues --- 0.39303 0.41114 0.41437 0.41830 0.42320 Eigenvalues --- 0.42932 0.44115 0.45389 0.46280 0.46543 Eigenvalues --- 0.46728 0.46922 0.47060 0.47261 0.47748 Eigenvalues --- 0.47859 0.47989 0.48692 0.51142 0.51645 Eigenvalues --- 0.52625 0.53204 0.54311 0.55581 0.58944 Eigenvalues --- 0.63891 0.65079 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.27764723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28457794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02773 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00004 -0.00004 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00004 -0.00004 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.216880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972914 6.691893 2 9 0 -2.042501 10.785546 2.824366 3 9 0 2.437563 9.519139 0.032424 4 8 0 1.047526 8.397426 4.476819 5 7 0 1.088605 11.135385 5.110539 6 7 0 2.078636 10.843465 5.978893 7 7 0 2.756040 12.416637 4.498230 8 7 0 -0.525810 7.362368 6.471546 9 7 0 3.815696 4.289736 11.927146 10 6 0 3.051714 11.639118 5.571730 11 6 0 1.512221 12.064748 4.232921 12 6 0 -0.149030 10.399698 5.133795 13 6 0 -0.089732 9.166105 4.189699 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367142 7.088602 3.437486 16 6 0 -1.515315 7.866026 5.789414 17 6 0 -2.201012 7.294501 8.052838 18 6 0 -0.885713 7.039718 7.759749 19 6 0 3.020126 4.760522 11.221756 20 6 0 0.115654 6.462881 8.663408 21 6 0 -0.086649 6.433763 10.050955 22 6 0 0.860686 5.874086 10.893469 23 6 0 2.039612 5.337479 10.355800 24 6 0 2.257452 5.370816 8.971700 25 6 0 1.301092 5.929635 8.137430 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187294 9.343379 2.014962 28 6 0 1.327454 9.829056 0.722529 29 6 0 0.361943 10.624950 0.121475 30 6 0 -0.782143 10.938173 0.849590 31 6 0 -0.919448 10.450136 2.139856 32 1 0 4.009150 11.663311 6.073712 33 1 0 0.887992 12.447583 3.438014 34 1 0 0.883797 7.976148 5.342365 35 1 0 -2.247595 8.940679 4.114300 36 1 0 -2.738605 7.100010 8.970173 37 1 0 -0.983344 6.870299 10.480070 38 1 0 0.701975 5.856559 11.966866 39 1 0 3.172396 4.956716 8.560381 40 1 0 1.461706 5.952109 7.064900 41 1 0 1.964094 8.734176 2.460251 42 1 0 0.507703 10.988518 -0.889982 43 1 0 -1.569451 11.556186 0.430753 44 1 0 -0.968713 11.062311 4.851985 45 1 0 -0.299197 10.072556 6.164126 46 1 0 -0.480892 6.483534 3.640660 47 1 0 -2.257136 6.472961 3.592361 48 1 0 -1.339857 7.401343 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402618 3.892660 5.497199 2.810642 0.000000 6 N 5.873952 5.190198 6.102718 3.050003 1.348857 7 N 7.592638 5.337441 5.332949 4.367326 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323694 9 N 9.347558 12.624366 13.066382 8.946689 10.038230 10 C 7.160599 5.850437 5.962835 3.965371 2.078518 11 C 6.566302 4.031926 4.998056 3.704683 1.346617 12 C 4.052635 3.011241 5.787040 2.423315 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745304 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928044 4.234381 17 C 1.716066 6.288834 9.528506 4.955537 5.850735 18 C 2.542776 6.302966 8.769449 4.044553 5.262198 19 C 8.187576 11.508574 12.173125 7.912799 9.039725 20 C 3.981365 7.578751 9.445944 4.705143 5.949942 21 C 4.703010 8.659502 10.782494 6.017750 6.920563 22 C 6.077383 9.882376 11.564396 6.897502 7.821476 23 C 6.762400 10.152220 11.145257 6.701487 7.876096 24 C 6.290490 9.251952 9.856556 5.552319 7.035981 25 C 4.973135 7.936506 8.936847 4.422031 6.025533 26 C 5.250404 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067479 30 C 6.915759 2.347666 3.612191 4.791646 4.657711 31 C 5.583095 1.357314 4.071554 3.680218 3.650590 32 H 7.942127 6.924680 6.600343 4.689061 3.120255 33 H 6.760033 3.424429 4.751316 4.184297 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174346 35 H 2.853261 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199908 10.607934 6.017334 6.769680 37 H 4.429221 8.663762 11.308062 6.518862 7.163504 38 H 6.780964 10.743015 12.603876 7.916831 8.661681 39 H 7.116278 9.699087 9.699575 5.747089 7.376961 40 H 4.908822 7.322821 7.945547 3.584589 5.552034 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030362 43 H 7.353746 2.558719 4.512692 5.761683 5.398401 44 H 4.128039 2.311029 6.100186 3.362675 2.074789 45 H 3.458519 3.834248 6.737499 2.732532 2.040991 46 H 4.225578 4.648899 5.545417 2.588090 5.124801 47 H 3.521833 4.385689 6.632688 3.925127 5.936080 48 H 4.644706 3.483513 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375371 6.341147 0.000000 9 N 9.019448 11.061563 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746200 0.000000 11 C 2.204717 1.319584 5.592619 11.178457 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273617 4.331232 2.941166 9.944819 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160428 10.332947 6.692419 16 C 4.670923 6.373358 1.303110 8.881513 5.928015 17 C 5.933951 7.965167 2.304645 7.761420 7.254152 18 C 5.140749 7.267126 1.375899 6.858050 6.437798 19 C 8.085556 10.192725 6.473620 1.162818 8.901623 20 C 5.499948 7.730948 2.454549 5.391183 6.706143 21 C 6.380879 8.643403 3.723888 4.831690 7.550398 22 C 7.094447 9.343255 4.867315 3.508666 8.145987 23 C 7.033826 9.216229 5.076317 2.592560 7.976361 24 C 6.240092 8.360868 4.238349 3.511626 7.175114 25 C 5.423060 7.579040 2.857528 4.834713 6.499669 26 C 3.993679 4.247012 4.401536 11.272727 4.574376 27 C 4.330992 4.251176 5.169165 11.432375 4.625697 28 C 5.405798 4.795034 6.524594 12.744366 5.455652 29 C 6.107710 5.300738 7.194160 13.836083 6.161873 30 C 5.873906 5.293124 6.667719 13.713281 6.122775 31 C 4.886862 4.789391 5.334117 12.496526 5.381595 32 H 2.099530 2.149402 6.262767 9.416460 1.081321 33 H 3.232165 2.148167 6.087738 12.132076 3.144527 34 H 3.170853 4.892423 1.907555 8.095987 4.262608 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794631 8.857534 3.347899 7.720115 8.104363 37 H 6.739610 8.973698 4.064447 5.637740 7.944503 38 H 7.913296 10.150583 5.828676 3.485939 8.936277 39 H 6.520292 8.504402 4.881304 3.491963 7.321278 40 H 5.048304 7.074830 2.508211 5.652096 6.090957 41 H 4.104030 4.282646 4.916500 10.620903 4.393507 42 H 7.047717 6.010605 8.270986 14.835608 6.974882 43 H 6.678201 5.999552 7.427548 14.627650 6.913153 44 H 3.256402 3.979087 4.063092 10.900286 4.124873 45 H 2.506531 4.195759 2.736965 9.142524 3.746152 46 H 5.570235 6.812846 2.964504 9.588497 6.541283 47 H 6.602708 7.828142 3.475377 10.541082 7.667527 48 H 6.034199 6.809735 4.161722 11.278799 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150882 4.730083 4.783748 3.914677 4.694593 18 C 6.590866 4.327563 4.230882 3.663404 4.349266 19 C 10.221023 8.882968 8.861727 8.894290 9.233793 20 C 7.277398 5.294030 5.231030 4.918119 5.468132 21 C 8.253115 6.317515 6.466841 6.131351 6.768047 22 C 9.116561 7.394222 7.528692 7.325894 7.875909 23 C 9.111747 7.595100 7.563947 7.518566 7.907937 24 C 8.235297 6.768332 6.540721 6.572194 6.834910 25 C 7.275257 5.577287 5.290908 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165970 4.686673 3.803838 4.786863 4.705520 29 C 4.505568 5.043330 4.345421 5.136837 5.146981 30 C 4.240307 4.364080 3.843954 4.426715 4.675321 31 C 3.591783 3.091886 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579651 7.535394 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282806 2.642693 1.921561 2.497051 3.079453 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072155 5.684332 5.842791 4.953398 5.700146 37 H 8.499235 6.460293 6.755592 6.299392 7.056411 38 H 9.950478 8.249557 8.489065 8.260850 8.862816 39 H 8.485706 7.238744 6.889362 7.048739 7.169128 40 H 6.736988 5.109274 4.582959 4.582312 4.738368 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330240 6.088013 5.429666 6.191297 6.119752 43 H 4.920551 5.047144 4.693797 5.099733 5.388940 44 H 2.746481 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219639 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132547 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832524 9.505161 30 C 5.863231 8.196115 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418094 7.715333 32 H 6.709688 7.846627 6.941183 8.667700 6.993591 33 H 5.682924 7.575803 7.146217 11.145561 7.982349 34 H 2.442891 4.162614 3.138759 7.033590 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848985 10.578391 43 H 6.506570 8.755398 8.635980 13.553266 9.826390 44 H 3.375467 5.095136 4.964195 9.808026 6.071042 45 H 2.547180 3.860275 3.476797 8.050791 4.410019 46 H 2.756530 4.804560 4.176137 8.526366 5.058092 47 H 2.705175 4.535849 4.423702 9.433431 5.598728 48 H 3.435112 5.728541 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864575 6.662480 27 C 8.640948 9.537848 9.292107 8.082246 7.010792 28 C 10.027325 10.922805 10.652762 9.422825 8.377764 29 C 10.787115 11.783687 11.641019 10.465436 9.337211 30 C 10.268327 11.367645 11.388507 10.305497 9.085038 31 C 8.911246 10.036675 10.119142 9.086599 7.831770 32 H 7.742236 8.164435 7.888695 7.145787 6.668399 33 H 8.991493 9.939588 9.986770 9.087229 8.046043 34 H 5.048915 5.935819 5.782128 4.674051 3.489231 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595519 7.334659 6.366740 42 H 11.866051 12.850358 12.678667 11.483596 10.378628 43 H 10.999373 12.151553 12.255783 11.218368 9.964485 44 H 7.016465 8.170918 8.492096 7.731320 6.503116 45 H 5.328549 6.429554 6.742486 6.043616 4.859902 46 H 6.422601 7.400980 7.263573 6.095627 4.868595 47 H 6.813662 7.961510 8.092927 7.108694 5.797745 48 H 7.822456 8.914990 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460623 6.260283 7.057580 7.125571 33 H 3.000167 3.427935 3.797850 3.820752 3.430394 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272183 8.295803 9.591879 10.016888 9.192557 37 H 8.274261 9.082171 10.454837 11.099895 10.456300 38 H 9.984003 10.556223 11.941820 12.773663 12.313376 39 H 8.093606 8.125636 9.411453 10.547164 10.529602 40 H 5.852835 6.089161 7.434676 8.441331 8.278029 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330109 3.688421 4.793550 5.499669 5.265418 47 H 4.012442 4.753060 5.687582 6.012123 5.443942 48 H 2.666549 3.209198 3.973681 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888545 4.860072 0.000000 35 H 2.817954 7.099217 4.752646 3.499154 0.000000 36 H 7.822142 8.645542 8.506087 5.201000 5.216191 37 H 9.076259 8.204508 9.175976 5.577197 6.812329 38 H 10.968140 8.909829 10.780423 6.957710 8.937256 39 H 9.388504 7.201535 9.357897 4.970944 8.063244 40 H 7.082246 6.331647 7.461543 2.719897 5.603258 41 H 3.370755 5.081258 3.987907 3.169895 4.529553 42 H 3.392128 7.823587 4.583125 6.932386 6.068620 43 H 2.137027 7.935695 3.984624 6.554314 4.568290 44 H 2.780797 5.160712 2.713972 3.632722 2.584771 45 H 4.089258 4.593531 3.805503 2.543560 3.046176 46 H 4.263646 7.273948 6.122482 2.643119 3.063190 47 H 4.440394 8.506655 6.753647 3.897120 2.522328 48 H 3.087824 7.768077 5.614743 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276042 5.403247 42 H 11.085200 12.184458 13.844612 11.523567 9.463386 43 H 9.702892 11.103595 13.066256 11.494737 9.198125 44 H 5.982626 7.017728 8.972881 8.257075 6.076026 45 H 4.760319 5.417553 7.242153 6.630673 4.570587 46 H 5.820741 6.868739 8.433148 6.315168 3.972596 47 H 5.435611 7.015765 8.903293 7.513990 5.114646 48 H 6.733549 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930397 4.837828 48 H 3.563344 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921388986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377649136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000019 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000331 -0.000003088 -0.000002096 2 9 -0.000000344 -0.000001427 -0.000000933 3 9 0.000002422 0.000002877 0.000001471 4 8 0.000000736 0.000000784 0.000000376 5 7 -0.000002033 0.000000527 0.000001113 6 7 -0.000002356 0.000001357 0.000001472 7 7 -0.000002497 0.000002163 0.000002350 8 7 0.000000459 -0.000000877 -0.000000823 9 7 -0.000000345 0.000001603 0.000001196 10 6 -0.000002681 0.000002416 0.000002148 11 6 -0.000002225 0.000001250 0.000001465 12 6 -0.000001292 -0.000000221 0.000000095 13 6 0.000000112 -0.000000164 -0.000000125 14 6 0.000000858 -0.000001126 -0.000001137 15 6 0.000002373 -0.000001039 -0.000001339 16 6 0.000000429 -0.000001624 -0.000001163 17 6 -0.000000601 -0.000002689 -0.000001768 18 6 -0.000000162 -0.000001455 -0.000001076 19 6 -0.000000358 0.000001064 0.000000785 20 6 -0.000000228 -0.000000867 -0.000000559 21 6 -0.000000998 -0.000001292 -0.000000580 22 6 -0.000001015 -0.000000721 -0.000000219 23 6 -0.000000232 0.000000409 0.000000382 24 6 0.000000597 0.000000864 0.000000579 25 6 0.000000597 0.000000223 -0.000000006 26 6 0.000000665 0.000000342 0.000000078 27 6 0.000001360 0.000001432 0.000000701 28 6 0.000001752 0.000001844 0.000000816 29 6 0.000001440 0.000001107 0.000000479 30 6 0.000000726 0.000000025 -0.000000161 31 6 0.000000434 -0.000000374 -0.000000397 32 1 -0.000003043 0.000002929 0.000002845 33 1 -0.000002116 0.000000911 0.000001087 34 1 0.000000527 0.000000458 0.000000268 35 1 0.000000469 -0.000001896 -0.000001448 36 1 -0.000000929 -0.000003308 -0.000002129 37 1 -0.000001637 -0.000002144 -0.000001143 38 1 -0.000001672 -0.000001042 -0.000000358 39 1 0.000001120 0.000001755 0.000000956 40 1 0.000001201 0.000000630 0.000000109 41 1 0.000001637 0.000001973 0.000001016 42 1 0.000001746 0.000001461 0.000000610 43 1 0.000000481 -0.000000551 -0.000000509 44 1 -0.000001767 -0.000000961 -0.000000259 45 1 -0.000001738 -0.000000712 -0.000000066 46 1 0.000002827 -0.000000312 -0.000000901 47 1 0.000002858 -0.000001759 -0.000001972 48 1 0.000002778 -0.000000755 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001412 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 0.000000035 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 93 DE= -4.87D-11 DEPred=-1.22D-11 R= 4.00D+00 Trust test= 4.00D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00282 0.00324 0.00434 0.00857 Eigenvalues --- 0.01009 0.01206 0.01354 0.01491 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02090 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02183 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02217 Eigenvalues --- 0.02230 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02488 0.02545 0.03228 0.03391 0.04522 Eigenvalues --- 0.04546 0.04781 0.05257 0.05497 0.05532 Eigenvalues --- 0.05662 0.06011 0.06385 0.06579 0.07163 Eigenvalues --- 0.07376 0.08234 0.09067 0.09361 0.12691 Eigenvalues --- 0.14822 0.15483 0.15837 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16013 0.16043 0.16115 0.16899 0.18363 Eigenvalues --- 0.19346 0.21035 0.21201 0.22026 0.22176 Eigenvalues --- 0.22927 0.22946 0.23290 0.23542 0.23814 Eigenvalues --- 0.24121 0.24412 0.24756 0.24968 0.24976 Eigenvalues --- 0.25014 0.25154 0.25399 0.25882 0.26952 Eigenvalues --- 0.28558 0.28999 0.29704 0.30387 0.31583 Eigenvalues --- 0.32512 0.32732 0.33487 0.34431 0.34495 Eigenvalues --- 0.34650 0.34734 0.34901 0.35268 0.35339 Eigenvalues --- 0.35361 0.35391 0.35407 0.35439 0.35451 Eigenvalues --- 0.35677 0.35904 0.35988 0.36089 0.36493 Eigenvalues --- 0.39348 0.41131 0.41472 0.41834 0.42319 Eigenvalues --- 0.42941 0.44118 0.45389 0.46276 0.46532 Eigenvalues --- 0.46722 0.46922 0.47056 0.47252 0.47744 Eigenvalues --- 0.47871 0.47992 0.48694 0.51106 0.51737 Eigenvalues --- 0.52621 0.53192 0.54306 0.55572 0.58970 Eigenvalues --- 0.63878 0.64960 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.98500059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51902836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.676335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972878 6.691882 2 9 0 -2.042499 10.785559 2.824372 3 9 0 2.437551 9.519131 0.032416 4 8 0 1.047520 8.397421 4.476814 5 7 0 1.088617 11.135373 5.110544 6 7 0 2.078639 10.843445 5.978904 7 7 0 2.756070 12.416603 4.498239 8 7 0 -0.525811 7.362378 6.471547 9 7 0 3.815710 4.289779 11.927154 10 6 0 3.051728 11.639086 5.571743 11 6 0 1.512247 12.064727 4.232925 12 6 0 -0.149025 10.399698 5.133796 13 6 0 -0.089736 9.166106 4.189698 14 6 0 -1.387742 8.311804 4.361174 15 6 0 -1.367157 7.088612 3.437481 16 6 0 -1.515319 7.866025 5.789412 17 6 0 -2.201023 7.294466 8.052826 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020137 4.760556 11.221762 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086659 6.433751 10.050952 22 6 0 0.860680 5.874084 10.893468 23 6 0 2.039619 5.337502 10.355803 24 6 0 2.257469 5.370853 8.971705 25 6 0 1.301104 5.929662 8.137432 26 6 0 0.045825 9.650213 2.755025 27 6 0 1.187286 9.343376 2.014958 28 6 0 1.327445 9.829054 0.722525 29 6 0 0.361937 10.624953 0.121475 30 6 0 -0.782145 10.938182 0.849593 31 6 0 -0.919450 10.450144 2.139858 32 1 0 4.009162 11.663269 6.073730 33 1 0 0.888027 12.447566 3.438013 34 1 0 0.883794 7.976148 5.342363 35 1 0 -2.247599 8.940690 4.114307 36 1 0 -2.738619 7.099958 8.970156 37 1 0 -0.983364 6.870269 10.480063 38 1 0 0.701961 5.856546 11.966864 39 1 0 3.172422 4.956772 8.560390 40 1 0 1.461726 5.952146 7.064903 41 1 0 1.964084 8.734168 2.460244 42 1 0 0.507696 10.988522 -0.889983 43 1 0 -1.569452 11.556200 0.430759 44 1 0 -0.968702 11.062318 4.851984 45 1 0 -0.299199 10.072556 6.164125 46 1 0 -0.480908 6.483541 3.640647 47 1 0 -2.257152 6.472973 3.592359 48 1 0 -1.339878 7.401357 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402646 3.892665 5.497204 2.810638 0.000000 6 N 5.873972 5.190203 6.102733 3.050002 1.348857 7 N 7.592666 5.337453 5.332951 4.367313 2.190175 8 N 2.554329 5.226892 7.409150 2.743291 4.323679 9 N 9.347558 12.624358 13.066378 8.946684 10.038195 10 C 7.160621 5.850446 5.962849 3.965364 2.078518 11 C 6.566334 4.031937 4.998051 3.704671 1.346617 12 C 4.052664 3.011241 5.787041 2.423316 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901580 2.439509 3.829680 15 C 3.745287 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194408 7.176416 2.928044 4.234381 17 C 1.716066 6.288846 9.528509 4.955543 5.850754 18 C 2.542776 6.302970 8.769449 4.044554 5.262197 19 C 8.187576 11.508567 12.173122 7.912795 9.039693 20 C 3.981365 7.578751 9.445944 4.705143 5.949928 21 C 4.703010 8.659504 10.782498 6.017755 6.920560 22 C 6.077383 9.882375 11.564399 6.897505 7.821465 23 C 6.762400 10.152215 11.145254 6.701483 7.876069 24 C 6.290490 9.251944 9.856548 5.552309 7.035941 25 C 4.973135 7.936500 8.936839 4.422021 6.025499 26 C 5.250414 2.378007 3.626311 2.353176 2.973480 27 C 6.422952 3.628575 2.350430 2.641042 3.578218 28 C 7.600883 4.085240 1.343368 4.027731 4.584563 29 C 7.841017 3.621154 2.353497 4.939727 5.067485 30 C 6.915769 2.347666 3.612191 4.791646 4.657718 31 C 5.583108 1.357314 4.071554 3.680218 3.650595 32 H 7.942145 6.924689 6.600361 4.689054 3.120255 33 H 6.760069 3.424443 4.751299 4.184283 2.135287 34 H 4.108087 4.774543 5.743735 0.976449 3.174334 35 H 2.853264 2.260429 6.240757 3.359221 4.115758 36 H 2.453349 7.199923 10.607937 6.017340 6.769705 37 H 4.429220 8.663768 11.308070 6.518871 7.163515 38 H 6.780964 10.743016 12.603882 7.916837 8.661677 39 H 7.116278 9.699075 9.699561 5.747074 7.376909 40 H 4.908823 7.322812 7.945533 3.584570 5.551988 41 H 6.564433 4.515917 2.595127 2.240546 3.681891 42 H 8.880135 4.510113 2.595046 5.983955 6.030370 43 H 7.353758 2.558719 4.512693 5.761683 5.398409 44 H 4.128079 2.311027 6.100182 3.362675 2.074790 45 H 3.458548 3.834243 6.737502 2.732535 2.040991 46 H 4.225563 4.648896 5.545407 2.588089 5.124798 47 H 3.521804 4.385690 6.632685 3.925127 5.936079 48 H 4.644690 3.483509 4.930925 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375349 6.341126 0.000000 9 N 9.019402 11.061505 7.619273 0.000000 10 C 1.321260 1.358072 5.647890 9.746139 0.000000 11 C 2.204717 1.319584 5.592602 11.178413 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273618 4.331228 2.941162 9.944813 4.230187 14 C 4.587162 5.834324 2.469415 10.024802 5.678484 15 C 5.694832 6.820095 3.160438 10.332963 6.692416 16 C 4.670918 6.373355 1.303110 8.881513 5.928009 17 C 5.933962 7.965184 2.304646 7.761420 7.254164 18 C 5.140739 7.267119 1.375900 6.858050 6.437786 19 C 8.085512 10.192672 6.473621 1.162818 8.901567 20 C 5.499926 7.730925 2.454549 5.391183 6.706116 21 C 6.380869 8.643394 3.723888 4.831690 7.550384 22 C 7.094427 9.343233 4.867315 3.508665 8.145962 23 C 7.033788 9.216184 5.076317 2.592560 7.976313 24 C 6.240040 8.360807 4.238350 3.511626 7.175050 25 C 5.423013 7.578988 2.857528 4.834713 6.499613 26 C 3.993687 4.247015 4.401533 11.272721 4.574382 27 C 4.331003 4.251175 5.169163 11.432370 4.625706 28 C 5.405812 4.795038 6.524592 12.744361 5.455665 29 C 6.107724 5.300749 7.194158 13.836078 6.161888 30 C 5.873917 5.293138 6.667717 13.713274 6.122790 31 C 4.886870 4.789401 5.334115 12.496519 5.381605 32 H 2.099530 2.149401 6.262740 9.416387 1.081321 33 H 3.232165 2.148167 6.087726 12.132038 3.144527 34 H 3.170840 4.892402 1.907552 8.095982 4.262589 35 H 5.080703 6.104595 3.318465 10.928645 6.122772 36 H 6.794649 8.857560 3.347899 7.720115 8.104383 37 H 6.739616 8.973707 4.064447 5.637740 7.944507 38 H 7.913284 10.150570 5.828676 3.485938 8.936260 39 H 6.520226 8.504322 4.881304 3.491963 7.321195 40 H 5.048245 7.074765 2.508212 5.652096 6.090888 41 H 4.104040 4.282638 4.916497 10.620899 4.393512 42 H 7.047731 6.010618 8.270984 14.835602 6.974900 43 H 6.678211 5.999569 7.427547 14.627643 6.913168 44 H 3.256401 3.979089 4.063089 10.900272 4.124873 45 H 2.506529 4.195760 2.736955 9.142510 3.746151 46 H 5.570233 6.812835 2.964518 9.588520 6.541277 47 H 6.602704 7.828138 3.475386 10.541101 7.667522 48 H 6.034203 6.809734 4.161731 11.278817 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803914 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952303 2.506309 1.501619 2.481512 17 C 7.150903 4.730106 4.783757 3.914677 4.694584 18 C 6.590864 4.327567 4.230884 3.663404 4.349268 19 C 10.220983 8.882953 8.861721 8.894292 9.233809 20 C 7.277383 5.294026 5.231029 4.918120 5.468140 21 C 8.253111 6.317520 6.466844 6.131352 6.768051 22 C 9.116547 7.394221 7.528693 7.325895 7.875917 23 C 9.111714 7.595088 7.563942 7.518567 7.907951 24 C 8.235250 6.768312 6.540712 6.572195 6.834928 25 C 7.275218 5.577269 5.290899 5.211969 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004008 27 C 3.525724 3.553687 2.528182 3.633131 3.692250 28 C 4.165968 4.686673 3.803839 4.786863 4.705517 29 C 4.505573 5.043331 4.345421 5.136836 5.146977 30 C 4.240315 4.364080 3.843954 4.426715 4.675317 31 C 3.591790 3.091886 2.557151 3.118660 3.631000 32 H 3.127989 4.446416 5.156197 6.579647 7.535390 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282789 2.642690 1.921561 2.497053 3.079460 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072184 5.684359 5.842801 4.953398 5.700134 37 H 8.499248 6.460307 6.755600 6.299393 7.056411 38 H 9.950472 8.249560 8.489069 8.260852 8.862822 39 H 8.485644 7.238716 6.889348 7.048741 7.169150 40 H 6.736936 5.109248 4.582944 4.582314 4.738389 41 H 3.799892 3.793033 2.719514 3.876425 3.841877 42 H 5.330246 6.088013 5.429666 6.191296 6.119748 43 H 4.920563 5.047144 4.693797 5.099734 5.388937 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955930 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219633 6.713636 27 C 4.871668 7.220424 6.527388 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577332 8.975926 8.529582 12.832520 9.505161 30 C 5.863233 8.196123 7.934671 12.657105 9.049310 31 C 4.511316 6.823776 6.573836 11.418088 7.715333 32 H 6.709680 7.846634 6.941167 8.667633 6.993558 33 H 5.682928 7.575828 7.146219 11.145527 7.982339 34 H 2.442892 4.162619 3.138761 7.033586 3.729522 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631217 2.672937 3.409227 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251181 9.678277 6.859640 42 H 7.645711 10.047738 9.610020 13.848981 10.578390 43 H 6.506573 8.755407 8.635983 13.553260 9.826389 44 H 3.375478 5.095166 4.964205 9.808013 6.071043 45 H 2.547182 3.860299 3.476803 8.050778 4.410016 46 H 2.756531 4.804552 4.176142 8.526388 5.058105 47 H 2.705171 4.535831 4.423700 9.433448 5.598734 48 H 3.435112 5.728532 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963622 7.864566 6.662472 27 C 8.640952 9.537850 9.292104 8.082237 7.010784 28 C 10.027329 10.922808 10.652759 9.422817 8.377756 29 C 10.787119 11.783689 11.641016 10.465428 9.337204 30 C 10.268330 11.367646 11.388503 10.305489 9.085032 31 C 8.911249 10.036676 10.119138 9.086591 7.831763 32 H 7.742216 8.164403 7.888637 7.145712 6.668336 33 H 8.991493 9.939578 9.986741 9.087188 8.046009 34 H 5.048918 5.935821 5.782125 4.674042 3.489221 35 H 6.796923 8.063653 8.385671 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595517 7.334650 6.366732 42 H 11.866054 12.850360 12.678664 11.483588 10.378621 43 H 10.999376 12.151553 12.255778 11.218360 9.964479 44 H 7.016474 8.170920 8.492087 7.731304 6.503104 45 H 5.328555 6.429554 6.742475 6.043597 4.859885 46 H 6.422610 7.400993 7.263593 6.095651 4.868616 47 H 6.813663 7.961516 8.092942 7.108716 5.797764 48 H 7.822462 8.914999 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460634 6.260300 7.057599 7.125587 33 H 3.000161 3.427921 3.797837 3.820748 3.430398 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758780 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295808 9.591885 10.016896 9.192567 37 H 8.274269 9.082180 10.454846 11.099903 10.456307 38 H 9.984007 10.556228 11.941826 12.773667 12.313379 39 H 8.093593 8.125622 9.411439 10.547151 10.529589 40 H 5.852822 6.089146 7.434663 8.441319 8.278019 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684741 6.103759 5.406181 46 H 3.330103 3.688413 4.793541 5.499660 5.265411 47 H 4.012441 4.753058 5.687579 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888526 4.860056 0.000000 35 H 2.817956 7.099215 4.752653 3.499155 0.000000 36 H 7.822154 8.645557 8.506120 5.201006 5.216193 37 H 9.076266 8.204508 9.175992 5.577204 6.812326 38 H 10.968143 8.909806 10.780421 6.957714 8.937254 39 H 9.388492 7.201438 9.357842 4.970930 8.063243 40 H 7.082235 6.331571 7.461498 2.719878 5.603259 41 H 3.370755 5.081266 3.987889 3.169895 4.529553 42 H 3.392128 7.823608 4.583122 6.932386 6.068622 43 H 2.137027 7.935712 3.984635 6.554315 4.568293 44 H 2.780793 5.160712 2.713977 3.632721 2.584773 45 H 4.089255 4.593530 3.805505 2.543558 3.046168 46 H 4.263640 7.273941 6.122471 2.643128 3.063190 47 H 4.440393 8.506649 6.753646 3.897126 2.522329 48 H 3.087820 7.768080 5.614739 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745232 10.012467 7.276028 5.403231 42 H 11.085207 12.184466 13.844617 11.523554 9.463375 43 H 9.702904 11.103601 13.066258 11.494725 9.198115 44 H 5.982662 7.017747 8.972887 8.257051 6.076006 45 H 4.760348 5.417568 7.242157 6.630647 4.570562 46 H 5.820730 6.868743 8.433160 6.315197 3.972624 47 H 5.435588 7.015757 8.903295 7.514019 5.114673 48 H 6.733538 8.114914 9.912832 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526566 6.465199 6.100834 4.761353 4.391126 47 H 4.920724 6.937287 6.025598 4.930400 4.837826 48 H 3.563346 5.200210 4.599523 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922459665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378719878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000016 -0.000009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000221 -0.000003031 -0.000002141 2 9 -0.000000300 -0.000001460 -0.000000964 3 9 0.000002402 0.000002902 0.000001480 4 8 0.000000679 0.000000825 0.000000378 5 7 -0.000001876 0.000000821 0.000000891 6 7 -0.000002194 0.000001270 0.000001615 7 7 -0.000002909 0.000002268 0.000002189 8 7 0.000000321 -0.000000977 -0.000000718 9 7 -0.000000302 0.000001533 0.000001242 10 6 -0.000002691 0.000002177 0.000002329 11 6 -0.000002163 0.000001319 0.000001371 12 6 -0.000001457 -0.000000386 0.000000126 13 6 0.000000329 -0.000000069 -0.000000121 14 6 0.000000777 -0.000001280 -0.000001043 15 6 0.000002450 -0.000001008 -0.000001317 16 6 0.000000272 -0.000001579 -0.000001297 17 6 -0.000000455 -0.000002629 -0.000001781 18 6 -0.000000137 -0.000001548 -0.000000977 19 6 -0.000000307 0.000001096 0.000000819 20 6 -0.000000166 -0.000000831 -0.000000579 21 6 -0.000001006 -0.000001309 -0.000000743 22 6 -0.000001053 -0.000000661 -0.000000225 23 6 -0.000000276 0.000000403 0.000000348 24 6 0.000000507 0.000000885 0.000000452 25 6 0.000000549 0.000000275 0.000000081 26 6 0.000000676 0.000000322 0.000000057 27 6 0.000001381 0.000001439 0.000000670 28 6 0.000001793 0.000001778 0.000000873 29 6 0.000001418 0.000001150 0.000000456 30 6 0.000000744 0.000000025 -0.000000188 31 6 0.000000357 -0.000000374 -0.000000325 32 1 -0.000002971 0.000002956 0.000002872 33 1 -0.000002039 0.000000835 0.000001209 34 1 0.000000525 0.000000495 0.000000221 35 1 0.000000454 -0.000001886 -0.000001465 36 1 -0.000000904 -0.000003291 -0.000002145 37 1 -0.000001617 -0.000002144 -0.000001127 38 1 -0.000001665 -0.000001038 -0.000000322 39 1 0.000001128 0.000001721 0.000000965 40 1 0.000001187 0.000000593 0.000000166 41 1 0.000001616 0.000001991 0.000001023 42 1 0.000001744 0.000001461 0.000000613 43 1 0.000000478 -0.000000558 -0.000000517 44 1 -0.000001750 -0.000000979 -0.000000253 45 1 -0.000001712 -0.000000647 -0.000000056 46 1 0.000002779 -0.000000300 -0.000000921 47 1 0.000002827 -0.000001793 -0.000001986 48 1 0.000002781 -0.000000764 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000032 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 94 DE= 2.64D-11 DEPred=-7.68D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00287 0.00321 0.00450 0.00858 Eigenvalues --- 0.01011 0.01194 0.01354 0.01508 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02094 Eigenvalues --- 0.02127 0.02137 0.02171 0.02173 0.02184 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02439 Eigenvalues --- 0.02488 0.02545 0.03229 0.03391 0.04532 Eigenvalues --- 0.04563 0.04780 0.05257 0.05497 0.05535 Eigenvalues --- 0.05662 0.06007 0.06413 0.06588 0.07158 Eigenvalues --- 0.07389 0.08235 0.09070 0.09361 0.12695 Eigenvalues --- 0.14802 0.15489 0.15839 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.16876 0.18367 Eigenvalues --- 0.19348 0.21037 0.21210 0.22026 0.22177 Eigenvalues --- 0.22915 0.22947 0.23304 0.23532 0.23816 Eigenvalues --- 0.24121 0.24421 0.24756 0.24971 0.24976 Eigenvalues --- 0.25014 0.25159 0.25398 0.25882 0.26938 Eigenvalues --- 0.28550 0.29007 0.29712 0.30388 0.31609 Eigenvalues --- 0.32522 0.32741 0.33492 0.34428 0.34495 Eigenvalues --- 0.34651 0.34737 0.34900 0.35268 0.35334 Eigenvalues --- 0.35360 0.35390 0.35404 0.35440 0.35452 Eigenvalues --- 0.35678 0.35903 0.35987 0.36104 0.36503 Eigenvalues --- 0.39324 0.41131 0.41439 0.41844 0.42320 Eigenvalues --- 0.42935 0.44116 0.45390 0.46262 0.46536 Eigenvalues --- 0.46728 0.46922 0.47060 0.47260 0.47746 Eigenvalues --- 0.47863 0.47993 0.48696 0.51141 0.51630 Eigenvalues --- 0.52625 0.53204 0.54324 0.55584 0.58958 Eigenvalues --- 0.63890 0.65084 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.72937081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28981158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.668687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996292 7.972912 6.691893 2 9 0 -2.042501 10.785546 2.824366 3 9 0 2.437563 9.519139 0.032424 4 8 0 1.047526 8.397425 4.476819 5 7 0 1.088606 11.135385 5.110539 6 7 0 2.078636 10.843464 5.978893 7 7 0 2.756041 12.416636 4.498229 8 7 0 -0.525810 7.362369 6.471547 9 7 0 3.815696 4.289737 11.927147 10 6 0 3.051714 11.639118 5.571729 11 6 0 1.512221 12.064747 4.232920 12 6 0 -0.149029 10.399698 5.133795 13 6 0 -0.089732 9.166105 4.189699 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367142 7.088603 3.437486 16 6 0 -1.515315 7.866026 5.789414 17 6 0 -2.201013 7.294499 8.052837 18 6 0 -0.885713 7.039718 7.759749 19 6 0 3.020126 4.760523 11.221757 20 6 0 0.115653 6.462881 8.663408 21 6 0 -0.086649 6.433762 10.050956 22 6 0 0.860686 5.874086 10.893469 23 6 0 2.039612 5.337480 10.355800 24 6 0 2.257453 5.370817 8.971701 25 6 0 1.301092 5.929636 8.137430 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187294 9.343379 2.014962 28 6 0 1.327454 9.829056 0.722529 29 6 0 0.361943 10.624950 0.121475 30 6 0 -0.782143 10.938173 0.849591 31 6 0 -0.919448 10.450136 2.139856 32 1 0 4.009151 11.663311 6.073711 33 1 0 0.887992 12.447582 3.438013 34 1 0 0.883797 7.976148 5.342365 35 1 0 -2.247595 8.940679 4.114301 36 1 0 -2.738606 7.100008 8.970172 37 1 0 -0.983344 6.870298 10.480070 38 1 0 0.701974 5.856558 11.966866 39 1 0 3.172397 4.956717 8.560382 40 1 0 1.461707 5.952110 7.064900 41 1 0 1.964094 8.734176 2.460251 42 1 0 0.507703 10.988518 -0.889982 43 1 0 -1.569451 11.556186 0.430753 44 1 0 -0.968713 11.062311 4.851985 45 1 0 -0.299196 10.072556 6.164126 46 1 0 -0.480893 6.483534 3.640659 47 1 0 -2.257137 6.472962 3.592361 48 1 0 -1.339859 7.401343 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892660 5.497198 2.810643 0.000000 6 N 5.873954 5.190198 6.102717 3.050003 1.348857 7 N 7.592639 5.337441 5.332948 4.367326 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323694 9 N 9.347558 12.624366 13.066382 8.946689 10.038230 10 C 7.160601 5.850437 5.962835 3.965371 2.078518 11 C 6.566304 4.031926 4.998055 3.704683 1.346617 12 C 4.052636 3.011241 5.787040 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745303 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928044 4.234381 17 C 1.716066 6.288835 9.528507 4.955538 5.850736 18 C 2.542776 6.302967 8.769450 4.044553 5.262199 19 C 8.187576 11.508573 12.173125 7.912799 9.039725 20 C 3.981365 7.578751 9.445945 4.705144 5.949942 21 C 4.703010 8.659502 10.782494 6.017751 6.920564 22 C 6.077384 9.882376 11.564396 6.897503 7.821476 23 C 6.762400 10.152220 11.145257 6.701487 7.876096 24 C 6.290490 9.251952 9.856556 5.552319 7.035980 25 C 4.973135 7.936506 8.936847 4.422031 6.025533 26 C 5.250405 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841010 3.621154 2.353497 4.939728 5.067478 30 C 6.915759 2.347666 3.612191 4.791646 4.657711 31 C 5.583096 1.357314 4.071554 3.680218 3.650589 32 H 7.942129 6.924680 6.600342 4.689061 3.120255 33 H 6.760034 3.424429 4.751315 4.184297 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174346 35 H 2.853261 2.260427 6.240757 3.359221 4.115757 36 H 2.453349 7.199909 10.607934 6.017334 6.769682 37 H 4.429221 8.663762 11.308062 6.518863 7.163505 38 H 6.780964 10.743015 12.603876 7.916832 8.661682 39 H 7.116278 9.699087 9.699574 5.747089 7.376960 40 H 4.908822 7.322821 7.945547 3.584589 5.552033 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030362 43 H 7.353747 2.558719 4.512692 5.761683 5.398401 44 H 4.128041 2.311029 6.100186 3.362675 2.074789 45 H 3.458521 3.834248 6.737499 2.732532 2.040991 46 H 4.225578 4.648899 5.545416 2.588090 5.124801 47 H 3.521832 4.385689 6.632688 3.925127 5.936080 48 H 4.644705 3.483513 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375371 6.341147 0.000000 9 N 9.019448 11.061563 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746200 0.000000 11 C 2.204717 1.319584 5.592618 11.178457 2.084132 12 C 2.423553 3.593246 3.340196 9.959934 3.460160 13 C 3.273617 4.331232 2.941166 9.944819 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160429 10.332947 6.692419 16 C 4.670923 6.373358 1.303110 8.881513 5.928015 17 C 5.933953 7.965168 2.304645 7.761420 7.254154 18 C 5.140749 7.267127 1.375899 6.858050 6.437799 19 C 8.085555 10.192725 6.473620 1.162818 8.901623 20 C 5.499948 7.730948 2.454549 5.391183 6.706144 21 C 6.380880 8.643404 3.723888 4.831690 7.550399 22 C 7.094447 9.343255 4.867315 3.508666 8.145988 23 C 7.033826 9.216229 5.076317 2.592560 7.976361 24 C 6.240092 8.360868 4.238349 3.511626 7.175114 25 C 5.423059 7.579039 2.857528 4.834713 6.499668 26 C 3.993679 4.247012 4.401535 11.272727 4.574375 27 C 4.330992 4.251176 5.169165 11.432375 4.625697 28 C 5.405798 4.795033 6.524594 12.744366 5.455652 29 C 6.107710 5.300737 7.194160 13.836083 6.161872 30 C 5.873905 5.293124 6.667719 13.713281 6.122775 31 C 4.886862 4.789391 5.334117 12.496526 5.381595 32 H 2.099530 2.149402 6.262766 9.416460 1.081321 33 H 3.232166 2.148167 6.087738 12.132076 3.144527 34 H 3.170853 4.892423 1.907555 8.095986 4.262607 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794633 8.857537 3.347899 7.720115 8.104366 37 H 6.739612 8.973700 4.064447 5.637740 7.944504 38 H 7.913297 10.150584 5.828676 3.485938 8.936278 39 H 6.520291 8.504401 4.881304 3.491963 7.321277 40 H 5.048303 7.074829 2.508211 5.652096 6.090956 41 H 4.104029 4.282645 4.916500 10.620903 4.393507 42 H 7.047716 6.010604 8.270986 14.835608 6.974882 43 H 6.678201 5.999551 7.427548 14.627650 6.913152 44 H 3.256402 3.979087 4.063091 10.900286 4.124872 45 H 2.506531 4.195759 2.736965 9.142524 3.746152 46 H 5.570235 6.812846 2.964505 9.588498 6.541284 47 H 6.602708 7.828142 3.475377 10.541082 7.667527 48 H 6.034200 6.809735 4.161722 11.278800 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150884 4.730085 4.783748 3.914677 4.694593 18 C 6.590867 4.327563 4.230882 3.663404 4.349266 19 C 10.221023 8.882968 8.861727 8.894290 9.233794 20 C 7.277398 5.294030 5.231030 4.918119 5.468133 21 C 8.253115 6.317516 6.466841 6.131351 6.768047 22 C 9.116561 7.394223 7.528693 7.325894 7.875909 23 C 9.111747 7.595100 7.563947 7.518566 7.907938 24 C 8.235297 6.768332 6.540721 6.572194 6.834911 25 C 7.275257 5.577287 5.290908 5.211968 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803838 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146981 30 C 4.240306 4.364080 3.843954 4.426715 4.675320 31 C 3.591783 3.091886 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579651 7.535394 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282806 2.642693 1.921561 2.497051 3.079453 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072157 5.684334 5.842792 4.953398 5.700146 37 H 8.499237 6.460294 6.755593 6.299392 7.056411 38 H 9.950479 8.249557 8.489066 8.260851 8.862816 39 H 8.485706 7.238743 6.889361 7.048739 7.169129 40 H 6.736987 5.109274 4.582959 4.582313 4.738369 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191297 6.119752 43 H 4.920550 5.047144 4.693797 5.099733 5.388940 44 H 2.746480 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219639 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132548 8.521002 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832524 9.505161 30 C 5.863232 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418094 7.715333 32 H 6.709688 7.846629 6.941183 8.667700 6.993591 33 H 5.682924 7.575805 7.146217 11.145561 7.982349 34 H 2.442892 4.162614 3.138760 7.033590 3.729524 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047733 9.610019 13.848985 10.578391 43 H 6.506570 8.755399 8.635980 13.553266 9.826390 44 H 3.375468 5.095137 4.964195 9.808025 6.071042 45 H 2.547181 3.860277 3.476798 8.050791 4.410019 46 H 2.756531 4.804559 4.176137 8.526367 5.058093 47 H 2.705175 4.535848 4.423701 9.433431 5.598728 48 H 3.435112 5.728540 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864574 6.662480 27 C 8.640948 9.537848 9.292107 8.082246 7.010792 28 C 10.027325 10.922805 10.652762 9.422825 8.377764 29 C 10.787116 11.783688 11.641019 10.465436 9.337211 30 C 10.268327 11.367645 11.388507 10.305497 9.085038 31 C 8.911246 10.036675 10.119142 9.086599 7.831770 32 H 7.742237 8.164436 7.888695 7.145787 6.668399 33 H 8.991494 9.939588 9.986770 9.087229 8.046042 34 H 5.048915 5.935819 5.782128 4.674051 3.489231 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973115 8.595519 7.334659 6.366740 42 H 11.866051 12.850359 12.678667 11.483596 10.378628 43 H 10.999374 12.151553 12.255783 11.218368 9.964485 44 H 7.016466 8.170918 8.492096 7.731320 6.503116 45 H 5.328550 6.429554 6.742486 6.043615 4.859902 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813662 7.961510 8.092928 7.108695 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460623 6.260282 7.057579 7.125570 33 H 3.000166 3.427935 3.797849 3.820751 3.430393 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007425 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192557 37 H 8.274262 9.082172 10.454838 11.099896 10.456300 38 H 9.984004 10.556223 11.941821 12.773663 12.313376 39 H 8.093606 8.125635 9.411452 10.547163 10.529601 40 H 5.852834 6.089161 7.434676 8.441330 8.278029 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330108 3.688421 4.793549 5.499668 5.265418 47 H 4.012442 4.753060 5.687582 6.012124 5.443942 48 H 2.666549 3.209199 3.973681 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888545 4.860072 0.000000 35 H 2.817954 7.099217 4.752646 3.499155 0.000000 36 H 7.822143 8.645544 8.506089 5.201001 5.216191 37 H 9.076260 8.204509 9.175977 5.577197 6.812329 38 H 10.968140 8.909830 10.780424 6.957710 8.937256 39 H 9.388504 7.201534 9.357896 4.970943 8.063244 40 H 7.082245 6.331646 7.461543 2.719896 5.603258 41 H 3.370755 5.081258 3.987907 3.169895 4.529553 42 H 3.392128 7.823586 4.583125 6.932386 6.068621 43 H 2.137027 7.935694 3.984624 6.554314 4.568290 44 H 2.780797 5.160711 2.713972 3.632722 2.584770 45 H 4.089258 4.593531 3.805503 2.543559 3.046176 46 H 4.263645 7.273948 6.122481 2.643119 3.063190 47 H 4.440394 8.506655 6.753647 3.897121 2.522328 48 H 3.087824 7.768078 5.614742 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745223 10.012461 7.276042 5.403247 42 H 11.085201 12.184458 13.844613 11.523566 9.463386 43 H 9.702893 11.103595 13.066256 11.494737 9.198125 44 H 5.982628 7.017729 8.972881 8.257074 6.076026 45 H 4.760321 5.417553 7.242153 6.630672 4.570586 46 H 5.820740 6.868739 8.433149 6.315170 3.972598 47 H 5.435610 7.015765 8.903293 7.513991 5.114647 48 H 6.733548 8.114914 9.912826 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526573 6.465207 6.100840 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930397 4.837828 48 H 3.563345 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921116717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377376866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000015 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3451 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000341 -0.000003089 -0.000002119 2 9 -0.000000329 -0.000001428 -0.000000936 3 9 0.000002419 0.000002876 0.000001468 4 8 0.000000704 0.000000769 0.000000412 5 7 -0.000001991 0.000000627 0.000001043 6 7 -0.000002298 0.000001391 0.000001479 7 7 -0.000002607 0.000002242 0.000002215 8 7 0.000000419 -0.000000872 -0.000000779 9 7 -0.000000300 0.000001570 0.000001237 10 6 -0.000002699 0.000002250 0.000002300 11 6 -0.000002240 0.000001233 0.000001467 12 6 -0.000001359 -0.000000271 0.000000118 13 6 0.000000160 -0.000000118 -0.000000103 14 6 0.000000859 -0.000001142 -0.000001122 15 6 0.000002410 -0.000001042 -0.000001336 16 6 0.000000428 -0.000001620 -0.000001175 17 6 -0.000000546 -0.000002696 -0.000001764 18 6 -0.000000155 -0.000001466 -0.000001089 19 6 -0.000000576 0.000001201 0.000000590 20 6 -0.000000208 -0.000000867 -0.000000574 21 6 -0.000000979 -0.000001311 -0.000000566 22 6 -0.000000881 -0.000000781 -0.000000271 23 6 -0.000000173 0.000000377 0.000000436 24 6 0.000000552 0.000000872 0.000000702 25 6 0.000000631 0.000000205 0.000000029 26 6 0.000000675 0.000000324 0.000000066 27 6 0.000001358 0.000001428 0.000000704 28 6 0.000001754 0.000001832 0.000000832 29 6 0.000001440 0.000001112 0.000000466 30 6 0.000000728 0.000000029 -0.000000164 31 6 0.000000417 -0.000000375 -0.000000380 32 1 -0.000003003 0.000002947 0.000002847 33 1 -0.000002076 0.000000891 0.000001132 34 1 0.000000537 0.000000483 0.000000223 35 1 0.000000461 -0.000001890 -0.000001454 36 1 -0.000000929 -0.000003315 -0.000002129 37 1 -0.000001644 -0.000002146 -0.000001149 38 1 -0.000001688 -0.000001036 -0.000000394 39 1 0.000001086 0.000001780 0.000000957 40 1 0.000001191 0.000000635 0.000000130 41 1 0.000001625 0.000001980 0.000001013 42 1 0.000001746 0.000001462 0.000000611 43 1 0.000000481 -0.000000549 -0.000000508 44 1 -0.000001753 -0.000000969 -0.000000257 45 1 -0.000001728 -0.000000696 -0.000000102 46 1 0.000002808 -0.000000303 -0.000000906 47 1 0.000002837 -0.000001774 -0.000001970 48 1 0.000002776 -0.000000756 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001412 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 0.000000044 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 95 DE= 1.27D-11 DEPred=-6.67D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00286 0.00326 0.00428 0.00857 Eigenvalues --- 0.01009 0.01214 0.01354 0.01484 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02088 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02183 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02488 0.02546 0.03228 0.03393 0.04516 Eigenvalues --- 0.04545 0.04781 0.05257 0.05496 0.05532 Eigenvalues --- 0.05662 0.06014 0.06382 0.06580 0.07162 Eigenvalues --- 0.07377 0.08233 0.09062 0.09359 0.12691 Eigenvalues --- 0.14812 0.15476 0.15838 0.15973 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16013 0.16043 0.16115 0.16901 0.18363 Eigenvalues --- 0.19342 0.21041 0.21202 0.22026 0.22175 Eigenvalues --- 0.22927 0.22951 0.23287 0.23541 0.23815 Eigenvalues --- 0.24123 0.24415 0.24757 0.24970 0.24976 Eigenvalues --- 0.25013 0.25157 0.25405 0.25882 0.26957 Eigenvalues --- 0.28562 0.28998 0.29707 0.30385 0.31575 Eigenvalues --- 0.32510 0.32724 0.33486 0.34427 0.34495 Eigenvalues --- 0.34648 0.34737 0.34905 0.35268 0.35341 Eigenvalues --- 0.35361 0.35388 0.35404 0.35439 0.35451 Eigenvalues --- 0.35677 0.35903 0.35986 0.36096 0.36498 Eigenvalues --- 0.39357 0.41207 0.41463 0.41878 0.42321 Eigenvalues --- 0.42937 0.44117 0.45389 0.46195 0.46519 Eigenvalues --- 0.46728 0.46921 0.47057 0.47252 0.47746 Eigenvalues --- 0.47861 0.47997 0.48690 0.51110 0.51672 Eigenvalues --- 0.52624 0.53175 0.54318 0.55566 0.58942 Eigenvalues --- 0.63876 0.65010 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.18030171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54965162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02773 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.134845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996307 7.972870 6.691880 2 9 0 -2.042498 10.785563 2.824374 3 9 0 2.437547 9.519127 0.032414 4 8 0 1.047520 8.397420 4.476814 5 7 0 1.088619 11.135372 5.110544 6 7 0 2.078642 10.843443 5.978904 7 7 0 2.756074 12.416599 4.498236 8 7 0 -0.525811 7.362381 6.471548 9 7 0 3.815711 4.289786 11.927157 10 6 0 3.051732 11.639083 5.571741 11 6 0 1.512251 12.064725 4.232923 12 6 0 -0.149023 10.399698 5.133796 13 6 0 -0.089736 9.166106 4.189698 14 6 0 -1.387743 8.311806 4.361175 15 6 0 -1.367160 7.088615 3.437481 16 6 0 -1.515320 7.866025 5.789413 17 6 0 -2.201026 7.294458 8.052823 18 6 0 -0.885719 7.039708 7.759744 19 6 0 3.020137 4.760561 11.221764 20 6 0 0.115652 6.462883 8.663406 21 6 0 -0.086662 6.433746 10.050952 22 6 0 0.860677 5.874081 10.893468 23 6 0 2.039619 5.337505 10.355805 24 6 0 2.257472 5.370862 8.971708 25 6 0 1.301107 5.929668 8.137434 26 6 0 0.045825 9.650213 2.755026 27 6 0 1.187284 9.343374 2.014957 28 6 0 1.327442 9.829052 0.722524 29 6 0 0.361935 10.624953 0.121475 30 6 0 -0.782146 10.938184 0.849594 31 6 0 -0.919449 10.450146 2.139860 32 1 0 4.009167 11.663265 6.073728 33 1 0 0.888031 12.447564 3.438011 34 1 0 0.883794 7.976149 5.342363 35 1 0 -2.247599 8.940693 4.114309 36 1 0 -2.738623 7.099945 8.970152 37 1 0 -0.983371 6.870259 10.480062 38 1 0 0.701955 5.856538 11.966864 39 1 0 3.172429 4.956786 8.560393 40 1 0 1.461732 5.952157 7.064905 41 1 0 1.964082 8.734165 2.460242 42 1 0 0.507694 10.988521 -0.889983 43 1 0 -1.569451 11.556203 0.430761 44 1 0 -0.968700 11.062320 4.851986 45 1 0 -0.299196 10.072556 6.164126 46 1 0 -0.480911 6.483543 3.640645 47 1 0 -2.257155 6.472976 3.592360 48 1 0 -1.339882 7.401360 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876330 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240517 4.789895 0.000000 5 N 5.402654 3.892664 5.497205 2.810638 0.000000 6 N 5.873980 5.190202 6.102735 3.050002 1.348857 7 N 7.592674 5.337451 5.332951 4.367312 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323677 9 N 9.347557 12.624356 13.066379 8.946684 10.038191 10 C 7.160629 5.850445 5.962850 3.965363 2.078518 11 C 6.566342 4.031936 4.998051 3.704670 1.346617 12 C 4.052672 3.011240 5.787042 2.423316 1.439971 13 C 4.016576 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901579 2.439509 3.829680 15 C 3.745282 3.807808 5.654880 2.936642 5.020582 16 C 1.737581 4.194409 7.176415 2.928045 4.234382 17 C 1.716066 6.288849 9.528509 4.955545 5.850761 18 C 2.542776 6.302971 8.769450 4.044555 5.262199 19 C 8.187575 11.508565 12.173123 7.912795 9.039690 20 C 3.981365 7.578751 9.445944 4.705143 5.949929 21 C 4.703010 8.659505 10.782500 6.017757 6.920564 22 C 6.077383 9.882376 11.564401 6.897507 7.821467 23 C 6.762400 10.152214 11.145255 6.701483 7.876066 24 C 6.290490 9.251942 9.856546 5.552307 7.035935 25 C 4.973135 7.936498 8.936837 4.422018 6.025493 26 C 5.250416 2.378007 3.626311 2.353176 2.973481 27 C 6.422953 3.628575 2.350430 2.641042 3.578219 28 C 7.600884 4.085240 1.343368 4.027731 4.584564 29 C 7.841018 3.621154 2.353497 4.939727 5.067486 30 C 6.915772 2.347666 3.612191 4.791646 4.657718 31 C 5.583111 1.357314 4.071554 3.680218 3.650595 32 H 7.942153 6.924688 6.600363 4.689054 3.120255 33 H 6.760076 3.424441 4.751298 4.184281 2.135287 34 H 4.108089 4.774543 5.743735 0.976449 3.174333 35 H 2.853264 2.260430 6.240757 3.359221 4.115757 36 H 2.453349 7.199927 10.607938 6.017342 6.769714 37 H 4.429220 8.663770 11.308074 6.518875 7.163523 38 H 6.780963 10.743017 12.603885 7.916839 8.661681 39 H 7.116278 9.699072 9.699558 5.747071 7.376900 40 H 4.908823 7.322810 7.945529 3.584565 5.551979 41 H 6.564434 4.515917 2.595127 2.240546 3.681892 42 H 8.880136 4.510113 2.595046 5.983955 6.030370 43 H 7.353761 2.558719 4.512693 5.761683 5.398408 44 H 4.128087 2.311027 6.100183 3.362675 2.074790 45 H 3.458557 3.834243 6.737503 2.732535 2.040991 46 H 4.225559 4.648895 5.545404 2.588089 5.124797 47 H 3.521797 4.385690 6.632683 3.925127 5.936079 48 H 4.644686 3.483509 4.930923 3.323395 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375347 6.341124 0.000000 9 N 9.019398 11.061500 7.619272 0.000000 10 C 1.321260 1.358072 5.647888 9.746134 0.000000 11 C 2.204717 1.319584 5.592600 11.178409 2.084132 12 C 2.423553 3.593246 3.340187 9.959914 3.460160 13 C 3.273619 4.331227 2.941161 9.944812 4.230186 14 C 4.587162 5.834323 2.469415 10.024802 5.678484 15 C 5.694832 6.820093 3.160440 10.332966 6.692416 16 C 4.670919 6.373356 1.303110 8.881513 5.928010 17 C 5.933970 7.965191 2.304645 7.761420 7.254171 18 C 5.140742 7.267121 1.375900 6.858049 6.437789 19 C 8.085509 10.192668 6.473620 1.162818 8.901562 20 C 5.499926 7.730925 2.454549 5.391183 6.706117 21 C 6.380873 8.643398 3.723888 4.831690 7.550389 22 C 7.094430 9.343236 4.867315 3.508665 8.145965 23 C 7.033785 9.216180 5.076317 2.592559 7.976309 24 C 6.240032 8.360799 4.238350 3.511625 7.175041 25 C 5.423006 7.578981 2.857529 4.834712 6.499606 26 C 3.993687 4.247014 4.401532 11.272720 4.574382 27 C 4.331005 4.251175 5.169162 11.432370 4.625706 28 C 5.405814 4.795038 6.524592 12.744361 5.455666 29 C 6.107725 5.300749 7.194158 13.836077 6.161889 30 C 5.873917 5.293137 6.667716 13.713273 6.122789 31 C 4.886870 4.789400 5.334114 12.496518 5.381604 32 H 2.099530 2.149402 6.262738 9.416382 1.081321 33 H 3.232166 2.148167 6.087724 12.132034 3.144527 34 H 3.170839 4.892400 1.907552 8.095981 4.262588 35 H 5.080703 6.104594 3.318464 10.928644 6.122772 36 H 6.794658 8.857569 3.347899 7.720114 8.104393 37 H 6.739624 8.973716 4.064447 5.637739 7.944517 38 H 7.913289 10.150576 5.828676 3.485938 8.936266 39 H 6.520214 8.504309 4.881304 3.491962 7.321181 40 H 5.048234 7.074753 2.508212 5.652095 6.090876 41 H 4.104042 4.282638 4.916497 10.620900 4.393513 42 H 7.047732 6.010617 8.270984 14.835602 6.974900 43 H 6.678211 5.999567 7.427546 14.627642 6.913168 44 H 3.256401 3.979089 4.063088 10.900268 4.124873 45 H 2.506529 4.195760 2.736953 9.142506 3.746151 46 H 5.570233 6.812833 2.964521 9.588524 6.541276 47 H 6.602705 7.828137 3.475388 10.541103 7.667522 48 H 6.034204 6.809733 4.161733 11.278821 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312132 1.554537 0.000000 14 C 4.744556 2.547678 1.563347 0.000000 15 C 5.803913 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952304 2.506310 1.501619 2.481512 17 C 7.150910 4.730111 4.783759 3.914677 4.694581 18 C 6.590866 4.327569 4.230885 3.663405 4.349268 19 C 10.220979 8.882950 8.861720 8.894292 9.233811 20 C 7.277383 5.294026 5.231029 4.918120 5.468141 21 C 8.253115 6.317522 6.466846 6.131352 6.768052 22 C 9.116549 7.394222 7.528695 7.325895 7.875918 23 C 9.111711 7.595086 7.563941 7.518568 7.907954 24 C 8.235243 6.768307 6.540710 6.572196 6.834932 25 C 7.275212 5.577265 5.290897 5.211969 5.527419 26 C 3.188174 2.501648 1.520205 2.534988 3.004007 27 C 3.525724 3.553688 2.528182 3.633130 3.692249 28 C 4.165968 4.686674 3.803839 4.786862 4.705515 29 C 4.505572 5.043331 4.345421 5.136836 5.146976 30 C 4.240314 4.364080 3.843954 4.426715 4.675316 31 C 3.591789 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156197 6.579646 7.535390 33 H 1.080788 2.853931 3.505571 4.809976 5.814140 34 H 4.282787 2.642689 1.921561 2.497053 3.079462 35 H 4.889798 2.751740 2.170915 1.093524 2.159505 36 H 8.072193 5.684367 5.842804 4.953398 5.700130 37 H 8.499256 6.460312 6.755603 6.299393 7.056410 38 H 9.950477 8.249562 8.489070 8.260852 8.862822 39 H 8.485633 7.238709 6.889344 7.048741 7.169155 40 H 6.736925 5.109241 4.582940 4.582315 4.738393 41 H 3.799891 3.793034 2.719515 3.876424 3.841875 42 H 5.330245 6.088013 5.429666 6.191296 6.119746 43 H 4.920561 5.047144 4.693797 5.099734 5.388936 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955928 4.204275 2.765976 2.164267 1.092166 47 H 6.773950 4.715866 3.508200 2.174454 1.093202 48 H 5.768582 4.234904 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219633 6.713636 27 C 4.871668 7.220425 6.527388 10.446378 7.324446 28 C 6.132547 8.521006 7.886760 11.780868 8.709601 29 C 6.577332 8.975927 8.529583 12.832519 9.505161 30 C 5.863234 8.196125 7.934671 12.657104 9.049310 31 C 4.511317 6.823778 6.573836 11.418087 7.715333 32 H 6.709681 7.846642 6.941169 8.667628 6.993559 33 H 5.682929 7.575834 7.146220 11.145524 7.982338 34 H 2.442893 4.162621 3.138762 7.033585 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748475 2.727339 4.585741 2.161954 38 H 6.864055 5.080809 4.649780 2.670263 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024121 2.678823 4.596520 2.151273 41 H 4.893187 7.120242 6.251182 9.678277 6.859640 42 H 7.645711 10.047739 9.610021 13.848981 10.578390 43 H 6.506573 8.755409 8.635983 13.553259 9.826390 44 H 3.375480 5.095172 4.964207 9.808010 6.071043 45 H 2.547184 3.860307 3.476805 8.050774 4.410016 46 H 2.756531 4.804549 4.176142 8.526392 5.058107 47 H 2.705170 4.535826 4.423699 9.433450 5.598735 48 H 3.435112 5.728530 5.400642 10.196892 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974569 9.008740 8.963622 7.864564 6.662470 27 C 8.640954 9.537852 9.292104 8.082236 7.010782 28 C 10.027331 10.922809 10.652760 9.422815 8.377755 29 C 10.787121 11.783691 11.641016 10.465427 9.337202 30 C 10.268332 11.367647 11.388503 10.305488 9.085030 31 C 8.911250 10.036677 10.119137 9.086589 7.831762 32 H 7.742222 8.164406 7.888633 7.145702 6.668328 33 H 8.991497 9.939580 9.986739 9.087182 8.046003 34 H 5.048920 5.935822 5.782125 4.674040 3.489219 35 H 6.796923 8.063652 8.385671 7.525536 6.151839 36 H 2.940212 4.261085 5.278051 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595517 7.334649 6.366730 42 H 11.866056 12.850362 12.678664 11.483586 10.378620 43 H 10.999377 12.151554 12.255778 11.218358 9.964477 44 H 7.016476 8.170921 8.492085 7.731300 6.503100 45 H 5.328558 6.429555 6.742472 6.043592 4.859880 46 H 6.422612 7.400995 7.263597 6.095656 4.868621 47 H 6.813662 7.961516 8.092945 7.108720 5.797768 48 H 7.822462 8.915000 8.895405 7.770297 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260301 7.057599 7.125587 33 H 3.000159 3.427920 3.797836 3.820746 3.430397 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058570 4.098278 36 H 7.272194 8.295810 9.591886 10.016897 9.192570 37 H 8.274272 9.082183 10.454849 11.099906 10.456310 38 H 9.984009 10.556231 11.941829 12.773670 12.313381 39 H 8.093590 8.125619 9.411437 10.547148 10.529587 40 H 5.852818 6.089143 7.434659 8.441316 8.278016 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467319 5.684741 6.103759 5.406181 46 H 3.330102 3.688411 4.793538 5.499658 5.265410 47 H 4.012441 4.753057 5.687578 6.012120 5.443941 48 H 2.666548 3.209197 3.973678 4.293688 3.897983 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888525 4.860054 0.000000 35 H 2.817957 7.099214 4.752652 3.499155 0.000000 36 H 7.822156 8.645567 8.506129 5.201008 5.216193 37 H 9.076269 8.204518 9.175999 5.577208 6.812326 38 H 10.968145 8.909813 10.780425 6.957716 8.937254 39 H 9.388489 7.201423 9.357832 4.970927 8.063243 40 H 7.082232 6.331557 7.461489 2.719873 5.603259 41 H 3.370755 5.081267 3.987888 3.169895 4.529553 42 H 3.392128 7.823609 4.583121 6.932386 6.068622 43 H 2.137027 7.935712 3.984633 6.554314 4.568293 44 H 2.780793 5.160712 2.713977 3.632720 2.584773 45 H 4.089255 4.593530 3.805505 2.543557 3.046168 46 H 4.263639 7.273941 6.122468 2.643130 3.063190 47 H 4.440393 8.506649 6.753645 3.897127 2.522330 48 H 3.087820 7.768081 5.614737 3.740216 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745235 10.012470 7.276025 5.403226 42 H 11.085209 12.184469 13.844619 11.523551 9.463372 43 H 9.702906 11.103604 13.066259 11.494723 9.198113 44 H 5.982670 7.017751 8.972889 8.257044 6.076000 45 H 4.760357 5.417574 7.242160 6.630639 4.570554 46 H 5.820726 6.868743 8.433162 6.315203 3.972630 47 H 5.435582 7.015754 8.903294 7.514025 5.114679 48 H 6.733534 8.114914 9.912833 8.025318 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489103 0.000000 45 H 4.542298 7.158947 6.056916 1.774706 0.000000 46 H 3.526563 6.465196 6.100833 4.761353 4.391127 47 H 4.920723 6.937286 6.025598 4.930400 4.837826 48 H 3.563345 5.200208 4.599522 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922001408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378261638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000017 -0.000011 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 -0.000003050 -0.000002129 2 9 -0.000000302 -0.000001466 -0.000000963 3 9 0.000002387 0.000002909 0.000001490 4 8 0.000000700 0.000000843 0.000000340 5 7 -0.000001982 0.000000713 0.000000926 6 7 -0.000002202 0.000001291 0.000001592 7 7 -0.000002834 0.000002232 0.000002302 8 7 0.000000361 -0.000001004 -0.000000776 9 7 -0.000000331 0.000001549 0.000001218 10 6 -0.000002672 0.000002269 0.000002214 11 6 -0.000002045 0.000001348 0.000001420 12 6 -0.000001421 -0.000000389 0.000000105 13 6 0.000000347 -0.000000060 -0.000000125 14 6 0.000000725 -0.000001304 -0.000001047 15 6 0.000002443 -0.000000998 -0.000001306 16 6 0.000000220 -0.000001545 -0.000001331 17 6 -0.000000522 -0.000002592 -0.000001779 18 6 -0.000000149 -0.000001554 -0.000000943 19 6 -0.000000167 0.000001022 0.000000937 20 6 -0.000000184 -0.000000821 -0.000000559 21 6 -0.000001035 -0.000001303 -0.000000730 22 6 -0.000001140 -0.000000617 -0.000000198 23 6 -0.000000286 0.000000399 0.000000344 24 6 0.000000538 0.000000874 0.000000375 25 6 0.000000560 0.000000290 0.000000044 26 6 0.000000654 0.000000340 0.000000061 27 6 0.000001375 0.000001446 0.000000659 28 6 0.000001827 0.000001767 0.000000856 29 6 0.000001396 0.000001155 0.000000474 30 6 0.000000750 0.000000020 -0.000000195 31 6 0.000000363 -0.000000380 -0.000000317 32 1 -0.000003022 0.000002949 0.000002852 33 1 -0.000002090 0.000000847 0.000001162 34 1 0.000000513 0.000000484 0.000000263 35 1 0.000000461 -0.000001894 -0.000001463 36 1 -0.000000900 -0.000003285 -0.000002146 37 1 -0.000001608 -0.000002145 -0.000001125 38 1 -0.000001663 -0.000001037 -0.000000297 39 1 0.000001152 0.000001706 0.000000955 40 1 0.000001189 0.000000588 0.000000146 41 1 0.000001628 0.000001984 0.000001033 42 1 0.000001747 0.000001462 0.000000611 43 1 0.000000479 -0.000000558 -0.000000519 44 1 -0.000001760 -0.000000975 -0.000000262 45 1 -0.000001727 -0.000000659 -0.000000020 46 1 0.000002783 -0.000000307 -0.000000923 47 1 0.000002837 -0.000001784 -0.000001990 48 1 0.000002782 -0.000000761 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001411 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 0.000000040 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 96 DE= -2.86D-11 DEPred=-1.13D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00286 0.00321 0.00451 0.00858 Eigenvalues --- 0.01011 0.01198 0.01353 0.01509 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02094 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02184 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02438 Eigenvalues --- 0.02488 0.02546 0.03229 0.03392 0.04533 Eigenvalues --- 0.04566 0.04780 0.05258 0.05497 0.05535 Eigenvalues --- 0.05663 0.06008 0.06414 0.06588 0.07154 Eigenvalues --- 0.07394 0.08234 0.09071 0.09363 0.12698 Eigenvalues --- 0.14814 0.15489 0.15839 0.15973 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16013 0.16043 0.16115 0.16880 0.18369 Eigenvalues --- 0.19349 0.21039 0.21211 0.22026 0.22176 Eigenvalues --- 0.22914 0.22951 0.23303 0.23540 0.23816 Eigenvalues --- 0.24115 0.24414 0.24755 0.24965 0.24976 Eigenvalues --- 0.25013 0.25160 0.25402 0.25882 0.26941 Eigenvalues --- 0.28556 0.29010 0.29714 0.30391 0.31600 Eigenvalues --- 0.32526 0.32735 0.33490 0.34428 0.34495 Eigenvalues --- 0.34652 0.34736 0.34898 0.35268 0.35335 Eigenvalues --- 0.35360 0.35390 0.35407 0.35439 0.35454 Eigenvalues --- 0.35678 0.35903 0.35987 0.36102 0.36508 Eigenvalues --- 0.39326 0.41154 0.41439 0.41857 0.42320 Eigenvalues --- 0.42935 0.44117 0.45390 0.46283 0.46534 Eigenvalues --- 0.46727 0.46921 0.47057 0.47265 0.47748 Eigenvalues --- 0.47867 0.48002 0.48695 0.51150 0.51604 Eigenvalues --- 0.52627 0.53208 0.54316 0.55588 0.58961 Eigenvalues --- 0.63895 0.65097 1.26138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.87127262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28691532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02773 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00004 -0.00004 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.071236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996292 7.972913 6.691893 2 9 0 -2.042501 10.785547 2.824366 3 9 0 2.437563 9.519138 0.032424 4 8 0 1.047526 8.397425 4.476819 5 7 0 1.088606 11.135385 5.110539 6 7 0 2.078636 10.843464 5.978893 7 7 0 2.756041 12.416636 4.498230 8 7 0 -0.525810 7.362369 6.471546 9 7 0 3.815696 4.289737 11.927146 10 6 0 3.051714 11.639118 5.571730 11 6 0 1.512222 12.064747 4.232921 12 6 0 -0.149029 10.399698 5.133795 13 6 0 -0.089733 9.166105 4.189699 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367142 7.088603 3.437486 16 6 0 -1.515315 7.866026 5.789414 17 6 0 -2.201013 7.294500 8.052838 18 6 0 -0.885714 7.039718 7.759749 19 6 0 3.020126 4.760523 11.221756 20 6 0 0.115653 6.462882 8.663408 21 6 0 -0.086649 6.433762 10.050956 22 6 0 0.860686 5.874086 10.893469 23 6 0 2.039612 5.337480 10.355800 24 6 0 2.257453 5.370818 8.971701 25 6 0 1.301093 5.929636 8.137430 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187294 9.343378 2.014962 28 6 0 1.327453 9.829056 0.722529 29 6 0 0.361943 10.624950 0.121475 30 6 0 -0.782143 10.938173 0.849591 31 6 0 -0.919448 10.450136 2.139856 32 1 0 4.009150 11.663310 6.073712 33 1 0 0.887993 12.447582 3.438014 34 1 0 0.883797 7.976148 5.342365 35 1 0 -2.247595 8.940679 4.114300 36 1 0 -2.738605 7.100009 8.970173 37 1 0 -0.983345 6.870298 10.480070 38 1 0 0.701974 5.856557 11.966866 39 1 0 3.172397 4.956718 8.560381 40 1 0 1.461707 5.952111 7.064900 41 1 0 1.964094 8.734176 2.460251 42 1 0 0.507703 10.988518 -0.889982 43 1 0 -1.569451 11.556186 0.430753 44 1 0 -0.968713 11.062311 4.851985 45 1 0 -0.299197 10.072556 6.164126 46 1 0 -0.480893 6.483534 3.640659 47 1 0 -2.257137 6.472962 3.592361 48 1 0 -1.339858 7.401343 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402619 3.892660 5.497199 2.810642 0.000000 6 N 5.873953 5.190198 6.102718 3.050003 1.348857 7 N 7.592639 5.337441 5.332949 4.367326 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323694 9 N 9.347558 12.624366 13.066381 8.946689 10.038229 10 C 7.160600 5.850437 5.962836 3.965371 2.078518 11 C 6.566303 4.031926 4.998055 3.704683 1.346617 12 C 4.052635 3.011241 5.787040 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745304 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928044 4.234381 17 C 1.716066 6.288835 9.528506 4.955538 5.850735 18 C 2.542776 6.302966 8.769450 4.044553 5.262198 19 C 8.187576 11.508573 12.173125 7.912799 9.039724 20 C 3.981365 7.578751 9.445944 4.705143 5.949941 21 C 4.703010 8.659502 10.782494 6.017751 6.920563 22 C 6.077384 9.882376 11.564396 6.897503 7.821476 23 C 6.762400 10.152220 11.145256 6.701486 7.876096 24 C 6.290490 9.251952 9.856555 5.552318 7.035980 25 C 4.973135 7.936506 8.936846 4.422030 6.025532 26 C 5.250405 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067479 30 C 6.915759 2.347666 3.612191 4.791646 4.657711 31 C 5.583095 1.357314 4.071554 3.680218 3.650590 32 H 7.942128 6.924680 6.600343 4.689061 3.120255 33 H 6.760034 3.424429 4.751315 4.184296 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174345 35 H 2.853261 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199909 10.607934 6.017334 6.769680 37 H 4.429221 8.663763 11.308062 6.518863 7.163505 38 H 6.780964 10.743015 12.603876 7.916831 8.661681 39 H 7.116278 9.699086 9.699574 5.747088 7.376959 40 H 4.908822 7.322820 7.945546 3.584588 5.552032 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030362 43 H 7.353747 2.558719 4.512692 5.761683 5.398401 44 H 4.128040 2.311029 6.100186 3.362675 2.074789 45 H 3.458520 3.834248 6.737500 2.732532 2.040991 46 H 4.225578 4.648899 5.545416 2.588090 5.124801 47 H 3.521833 4.385689 6.632688 3.925127 5.936080 48 H 4.644706 3.483513 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375371 6.341147 0.000000 9 N 9.019447 11.061562 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746198 0.000000 11 C 2.204717 1.319584 5.592618 11.178456 2.084132 12 C 2.423553 3.593246 3.340196 9.959934 3.460160 13 C 3.273617 4.331232 2.941166 9.944819 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160428 10.332947 6.692419 16 C 4.670923 6.373358 1.303110 8.881513 5.928015 17 C 5.933951 7.965167 2.304645 7.761420 7.254153 18 C 5.140749 7.267126 1.375900 6.858050 6.437798 19 C 8.085554 10.192723 6.473620 1.162818 8.901621 20 C 5.499948 7.730947 2.454549 5.391183 6.706143 21 C 6.380880 8.643404 3.723888 4.831690 7.550399 22 C 7.094447 9.343255 4.867315 3.508665 8.145987 23 C 7.033826 9.216228 5.076317 2.592560 7.976360 24 C 6.240091 8.360866 4.238349 3.511626 7.175112 25 C 5.423058 7.579038 2.857528 4.834713 6.499667 26 C 3.993679 4.247013 4.401535 11.272726 4.574376 27 C 4.330993 4.251176 5.169165 11.432374 4.625698 28 C 5.405799 4.795034 6.524594 12.744365 5.455652 29 C 6.107710 5.300738 7.194160 13.836083 6.161873 30 C 5.873906 5.293124 6.667719 13.713280 6.122776 31 C 4.886862 4.789391 5.334117 12.496526 5.381595 32 H 2.099530 2.149402 6.262766 9.416459 1.081321 33 H 3.232165 2.148167 6.087738 12.132075 3.144527 34 H 3.170853 4.892422 1.907555 8.095986 4.262607 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794632 8.857535 3.347899 7.720116 8.104364 37 H 6.739612 8.973699 4.064447 5.637740 7.944504 38 H 7.913296 10.150584 5.828676 3.485938 8.936277 39 H 6.520289 8.504399 4.881304 3.491962 7.321275 40 H 5.048302 7.074827 2.508211 5.652096 6.090955 41 H 4.104030 4.282645 4.916500 10.620902 4.393507 42 H 7.047717 6.010605 8.270986 14.835607 6.974883 43 H 6.678201 5.999552 7.427548 14.627650 6.913153 44 H 3.256402 3.979087 4.063092 10.900286 4.124873 45 H 2.506531 4.195760 2.736965 9.142524 3.746152 46 H 5.570235 6.812846 2.964505 9.588497 6.541283 47 H 6.602708 7.828142 3.475377 10.541082 7.667527 48 H 6.034200 6.809735 4.161722 11.278799 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730084 4.783748 3.914677 4.694593 18 C 6.590867 4.327563 4.230882 3.663404 4.349266 19 C 10.221022 8.882967 8.861727 8.894290 9.233793 20 C 7.277398 5.294029 5.231030 4.918119 5.468132 21 C 8.253115 6.317516 6.466841 6.131351 6.768047 22 C 9.116561 7.394223 7.528693 7.325894 7.875909 23 C 9.111746 7.595100 7.563946 7.518566 7.907938 24 C 8.235296 6.768332 6.540721 6.572193 6.834911 25 C 7.275256 5.577287 5.290908 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165970 4.686673 3.803838 4.786863 4.705520 29 C 4.505568 5.043330 4.345421 5.136837 5.146981 30 C 4.240307 4.364080 3.843954 4.426715 4.675321 31 C 3.591783 3.091886 2.557151 3.118660 3.631003 32 H 3.127989 4.446417 5.156198 6.579651 7.535394 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282806 2.642693 1.921561 2.497051 3.079453 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072156 5.684333 5.842791 4.953398 5.700146 37 H 8.499237 6.460294 6.755593 6.299392 7.056411 38 H 9.950479 8.249557 8.489066 8.260851 8.862816 39 H 8.485704 7.238743 6.889361 7.048739 7.169129 40 H 6.736986 5.109273 4.582958 4.582312 4.738368 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330240 6.088012 5.429666 6.191297 6.119752 43 H 4.920551 5.047144 4.693797 5.099733 5.388940 44 H 2.746481 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218076 5.720987 10.219638 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132547 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832524 9.505161 30 C 5.863232 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418093 7.715333 32 H 6.709688 7.846627 6.941183 8.667699 6.993590 33 H 5.682924 7.575804 7.146217 11.145560 7.982349 34 H 2.442892 4.162614 3.138759 7.033589 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024121 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848985 10.578391 43 H 6.506570 8.755399 8.635980 13.553265 9.826390 44 H 3.375468 5.095136 4.964195 9.808025 6.071042 45 H 2.547180 3.860276 3.476797 8.050790 4.410019 46 H 2.756530 4.804560 4.176137 8.526367 5.058092 47 H 2.705175 4.535849 4.423702 9.433431 5.598728 48 H 3.435112 5.728541 5.400639 10.196872 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864574 6.662479 27 C 8.640948 9.537848 9.292107 8.082245 7.010791 28 C 10.027325 10.922805 10.652762 9.422824 8.377764 29 C 10.787116 11.783687 11.641019 10.465436 9.337210 30 C 10.268328 11.367645 11.388507 10.305497 9.085038 31 C 8.911246 10.036675 10.119142 9.086599 7.831769 32 H 7.742236 8.164435 7.888694 7.145785 6.668397 33 H 8.991494 9.939588 9.986769 9.087228 8.046041 34 H 5.048915 5.935819 5.782128 4.674051 3.489231 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973115 8.595519 7.334658 6.366740 42 H 11.866051 12.850359 12.678667 11.483595 10.378628 43 H 10.999374 12.151553 12.255783 11.218367 9.964484 44 H 7.016466 8.170918 8.492096 7.731319 6.503116 45 H 5.328550 6.429554 6.742485 6.043615 4.859901 46 H 6.422601 7.400980 7.263574 6.095628 4.868595 47 H 6.813662 7.961510 8.092928 7.108694 5.797745 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460624 6.260283 7.057580 7.125571 33 H 3.000166 3.427935 3.797850 3.820752 3.430394 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272183 8.295803 9.591880 10.016888 9.192557 37 H 8.274262 9.082172 10.454838 11.099896 10.456301 38 H 9.984004 10.556223 11.941821 12.773663 12.313377 39 H 8.093605 8.125635 9.411452 10.547163 10.529601 40 H 5.852834 6.089160 7.434675 8.441330 8.278028 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330109 3.688421 4.793550 5.499668 5.265418 47 H 4.012442 4.753060 5.687582 6.012123 5.443943 48 H 2.666549 3.209198 3.973681 4.293692 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888544 4.860072 0.000000 35 H 2.817954 7.099217 4.752646 3.499154 0.000000 36 H 7.822142 8.645543 8.506088 5.201001 5.216191 37 H 9.076260 8.204509 9.175977 5.577197 6.812329 38 H 10.968141 8.909829 10.780424 6.957710 8.937257 39 H 9.388503 7.201532 9.357895 4.970943 8.063244 40 H 7.082245 6.331644 7.461541 2.719895 5.603258 41 H 3.370755 5.081258 3.987907 3.169895 4.529553 42 H 3.392128 7.823587 4.583125 6.932386 6.068620 43 H 2.137027 7.935695 3.984625 6.554314 4.568290 44 H 2.780797 5.160712 2.713973 3.632722 2.584771 45 H 4.089258 4.593531 3.805503 2.543559 3.046176 46 H 4.263646 7.273948 6.122482 2.643119 3.063190 47 H 4.440394 8.506655 6.753647 3.897121 2.522328 48 H 3.087824 7.768077 5.614743 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745223 10.012461 7.276041 5.403246 42 H 11.085200 12.184459 13.844613 11.523566 9.463385 43 H 9.702892 11.103596 13.066256 11.494736 9.198124 44 H 5.982627 7.017729 8.972881 8.257073 6.076025 45 H 4.760320 5.417554 7.242153 6.630672 4.570585 46 H 5.820741 6.868739 8.433148 6.315169 3.972597 47 H 5.435611 7.015765 8.903293 7.513991 5.114647 48 H 6.733549 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526572 6.465208 6.100841 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930397 4.837828 48 H 3.563344 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921399997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377660157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000018 0.000011 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000488 -0.000003057 -0.000002106 2 9 -0.000000346 -0.000001423 -0.000000930 3 9 0.000002424 0.000002873 0.000001466 4 8 0.000000693 0.000000757 0.000000425 5 7 -0.000001768 0.000000566 0.000001202 6 7 -0.000002449 0.000001439 0.000001306 7 7 -0.000002441 0.000002347 0.000002158 8 7 0.000000362 -0.000000897 -0.000000594 9 7 -0.000000327 0.000001590 0.000001210 10 6 -0.000002785 0.000002140 0.000002426 11 6 -0.000002515 0.000001117 0.000001459 12 6 -0.000001269 -0.000000154 0.000000154 13 6 0.000000171 -0.000000127 -0.000000109 14 6 0.000000868 -0.000001134 -0.000001193 15 6 0.000002412 -0.000001052 -0.000001344 16 6 0.000000582 -0.000001684 -0.000001073 17 6 -0.000000433 -0.000002743 -0.000001746 18 6 -0.000000067 -0.000001434 -0.000001275 19 6 -0.000000255 0.000001005 0.000000879 20 6 -0.000000243 -0.000000861 -0.000000581 21 6 -0.000001007 -0.000001276 -0.000000719 22 6 -0.000001116 -0.000000673 -0.000000185 23 6 -0.000000270 0.000000436 0.000000336 24 6 0.000000564 0.000000899 0.000000426 25 6 0.000000489 0.000000271 0.000000012 26 6 0.000000681 0.000000315 0.000000081 27 6 0.000001355 0.000001426 0.000000714 28 6 0.000001751 0.000001836 0.000000834 29 6 0.000001443 0.000001108 0.000000469 30 6 0.000000723 0.000000034 -0.000000170 31 6 0.000000439 -0.000000384 -0.000000389 32 1 -0.000002964 0.000002959 0.000002852 33 1 -0.000002076 0.000000923 0.000001092 34 1 0.000000537 0.000000487 0.000000205 35 1 0.000000439 -0.000001878 -0.000001455 36 1 -0.000000943 -0.000003311 -0.000002139 37 1 -0.000001622 -0.000002164 -0.000001136 38 1 -0.000001665 -0.000001057 -0.000000323 39 1 0.000001147 0.000001749 0.000000969 40 1 0.000001207 0.000000624 0.000000190 41 1 0.000001619 0.000001982 0.000001007 42 1 0.000001745 0.000001464 0.000000606 43 1 0.000000477 -0.000000545 -0.000000510 44 1 -0.000001757 -0.000000980 -0.000000252 45 1 -0.000001731 -0.000000687 -0.000000145 46 1 0.000002807 -0.000000296 -0.000000902 47 1 0.000002832 -0.000001773 -0.000001967 48 1 0.000002774 -0.000000753 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001413 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 0.000000053 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 97 DE= -2.59D-11 DEPred=-1.07D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00288 0.00328 0.00427 0.00857 Eigenvalues --- 0.01009 0.01220 0.01354 0.01480 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02088 Eigenvalues --- 0.02127 0.02138 0.02171 0.02174 0.02183 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02217 Eigenvalues --- 0.02229 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02488 0.02547 0.03228 0.03394 0.04511 Eigenvalues --- 0.04546 0.04782 0.05258 0.05497 0.05532 Eigenvalues --- 0.05662 0.06016 0.06379 0.06579 0.07162 Eigenvalues --- 0.07379 0.08232 0.09061 0.09360 0.12693 Eigenvalues --- 0.14809 0.15476 0.15839 0.15972 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16013 0.16042 0.16114 0.16922 0.18363 Eigenvalues --- 0.19349 0.21043 0.21200 0.22026 0.22175 Eigenvalues --- 0.22930 0.22956 0.23287 0.23536 0.23815 Eigenvalues --- 0.24121 0.24419 0.24759 0.24974 0.24984 Eigenvalues --- 0.25014 0.25163 0.25411 0.25882 0.26965 Eigenvalues --- 0.28575 0.28998 0.29709 0.30377 0.31584 Eigenvalues --- 0.32510 0.32722 0.33486 0.34426 0.34496 Eigenvalues --- 0.34646 0.34737 0.34906 0.35268 0.35335 Eigenvalues --- 0.35360 0.35391 0.35408 0.35443 0.35454 Eigenvalues --- 0.35677 0.35904 0.35987 0.36087 0.36508 Eigenvalues --- 0.39357 0.41127 0.41462 0.41836 0.42321 Eigenvalues --- 0.42932 0.44118 0.45390 0.46276 0.46545 Eigenvalues --- 0.46736 0.46922 0.47060 0.47255 0.47759 Eigenvalues --- 0.47854 0.47996 0.48685 0.51082 0.51814 Eigenvalues --- 0.52622 0.53170 0.54304 0.55555 0.58911 Eigenvalues --- 0.63870 0.64970 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.38923185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56978404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97661 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00001 -0.00001 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02773 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00001 -0.00001 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00004 0.00004 2.33745 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80356 D65 -1.81264 0.00000 0.00000 0.00004 0.00004 -1.81260 D66 1.32955 0.00000 0.00000 0.00003 0.00003 1.32958 D67 0.27502 0.00000 0.00000 0.00004 0.00004 0.27505 D68 -2.86598 0.00000 0.00000 0.00003 0.00003 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28636 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.535191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996309 7.972865 6.691878 2 9 0 -2.042498 10.785565 2.824375 3 9 0 2.437544 9.519125 0.032412 4 8 0 1.047519 8.397420 4.476813 5 7 0 1.088621 11.135371 5.110546 6 7 0 2.078642 10.843439 5.978907 7 7 0 2.756080 12.416592 4.498239 8 7 0 -0.525811 7.362383 6.471549 9 7 0 3.815713 4.289792 11.927158 10 6 0 3.051735 11.639076 5.571745 11 6 0 1.512256 12.064721 4.232925 12 6 0 -0.149023 10.399699 5.133796 13 6 0 -0.089736 9.166107 4.189698 14 6 0 -1.387743 8.311807 4.361175 15 6 0 -1.367162 7.088617 3.437480 16 6 0 -1.515320 7.866025 5.789413 17 6 0 -2.201027 7.294453 8.052821 18 6 0 -0.885719 7.039707 7.759743 19 6 0 3.020139 4.760566 11.221765 20 6 0 0.115652 6.462884 8.663406 21 6 0 -0.086664 6.433743 10.050951 22 6 0 0.860675 5.874080 10.893467 23 6 0 2.039620 5.337509 10.355805 24 6 0 2.257475 5.370869 8.971708 25 6 0 1.301110 5.929674 8.137434 26 6 0 0.045824 9.650214 2.755025 27 6 0 1.187283 9.343373 2.014956 28 6 0 1.327440 9.829051 0.722523 29 6 0 0.361934 10.624953 0.121474 30 6 0 -0.782146 10.938185 0.849594 31 6 0 -0.919450 10.450147 2.139860 32 1 0 4.009169 11.663257 6.073733 33 1 0 0.888038 12.447562 3.438012 34 1 0 0.883793 7.976149 5.342363 35 1 0 -2.247600 8.940695 4.114309 36 1 0 -2.738625 7.099937 8.970149 37 1 0 -0.983375 6.870253 10.480060 38 1 0 0.701952 5.856535 11.966863 39 1 0 3.172434 4.956797 8.560394 40 1 0 1.461736 5.952164 7.064906 41 1 0 1.964080 8.734164 2.460240 42 1 0 0.507692 10.988521 -0.889984 43 1 0 -1.569452 11.556205 0.430761 44 1 0 -0.968698 11.062322 4.851985 45 1 0 -0.299197 10.072557 6.164126 46 1 0 -0.480913 6.483544 3.640643 47 1 0 -2.257158 6.472978 3.592359 48 1 0 -1.339886 7.401362 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876333 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402658 3.892666 5.497207 2.810637 0.000000 6 N 5.873981 5.190203 6.102739 3.050002 1.348857 7 N 7.592677 5.337454 5.332953 4.367308 2.190175 8 N 2.554329 5.226891 7.409149 2.743290 4.323674 9 N 9.347558 12.624356 13.066379 8.946684 10.038186 10 C 7.160631 5.850447 5.962854 3.965361 2.078518 11 C 6.566346 4.031938 4.998052 3.704667 1.346617 12 C 4.052676 3.011240 5.787042 2.423316 1.439971 13 C 4.016578 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901579 2.439509 3.829680 15 C 3.745280 3.807808 5.654879 2.936642 5.020581 16 C 1.737581 4.194410 7.176415 2.928045 4.234382 17 C 1.716066 6.288851 9.528509 4.955545 5.850763 18 C 2.542776 6.302971 8.769449 4.044555 5.262198 19 C 8.187575 11.508565 12.173123 7.912795 9.039684 20 C 3.981365 7.578751 9.445944 4.705143 5.949926 21 C 4.703010 8.659505 10.782501 6.017758 6.920563 22 C 6.077383 9.882376 11.564402 6.897508 7.821465 23 C 6.762400 10.152214 11.145255 6.701483 7.876061 24 C 6.290490 9.251941 9.856545 5.552305 7.035928 25 C 4.973135 7.936497 8.936836 4.422017 6.025486 26 C 5.250418 2.378007 3.626311 2.353176 2.973482 27 C 6.422954 3.628575 2.350430 2.641042 3.578221 28 C 7.600884 4.085240 1.343368 4.027731 4.584566 29 C 7.841019 3.621154 2.353497 4.939727 5.067488 30 C 6.915773 2.347666 3.612191 4.791646 4.657720 31 C 5.583112 1.357314 4.071554 3.680218 3.650597 32 H 7.942154 6.924690 6.600368 4.689052 3.120255 33 H 6.760082 3.424445 4.751296 4.184278 2.135287 34 H 4.108089 4.774543 5.743735 0.976449 3.174330 35 H 2.853265 2.260430 6.240757 3.359221 4.115758 36 H 2.453349 7.199930 10.607938 6.017343 6.769717 37 H 4.429220 8.663771 11.308076 6.518877 7.163525 38 H 6.780963 10.743018 12.603887 7.916841 8.661680 39 H 7.116278 9.699070 9.699556 5.747068 7.376890 40 H 4.908823 7.322808 7.945526 3.584561 5.551970 41 H 6.564434 4.515917 2.595127 2.240546 3.681893 42 H 8.880137 4.510113 2.595046 5.983955 6.030373 43 H 7.353763 2.558719 4.512693 5.761683 5.398410 44 H 4.128094 2.311026 6.100182 3.362675 2.074790 45 H 3.458561 3.834242 6.737503 2.732536 2.040991 46 H 4.225556 4.648895 5.545402 2.588090 5.124797 47 H 3.521792 4.385691 6.632681 3.925127 5.936078 48 H 4.644684 3.483508 4.930922 3.323396 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375343 6.341119 0.000000 9 N 9.019390 11.061489 7.619273 0.000000 10 C 1.321260 1.358072 5.647883 9.746123 0.000000 11 C 2.204717 1.319584 5.592597 11.178401 2.084132 12 C 2.423553 3.593246 3.340186 9.959912 3.460159 13 C 3.273619 4.331227 2.941160 9.944811 4.230186 14 C 4.587161 5.834323 2.469415 10.024803 5.678483 15 C 5.694832 6.820092 3.160442 10.332969 6.692415 16 C 4.670917 6.373355 1.303110 8.881513 5.928008 17 C 5.933970 7.965192 2.304645 7.761420 7.254172 18 C 5.140739 7.267118 1.375899 6.858050 6.437785 19 C 8.085501 10.192658 6.473621 1.162818 8.901552 20 C 5.499921 7.730920 2.454549 5.391183 6.706110 21 C 6.380871 8.643396 3.723888 4.831690 7.550386 22 C 7.094426 9.343232 4.867315 3.508665 8.145959 23 C 7.033778 9.216172 5.076317 2.592560 7.976300 24 C 6.240022 8.360787 4.238350 3.511626 7.175028 25 C 5.422997 7.578971 2.857528 4.834713 6.499594 26 C 3.993689 4.247014 4.401532 11.272720 4.574383 27 C 4.331008 4.251175 5.169162 11.432370 4.625709 28 C 5.405817 4.795040 6.524591 12.744361 5.455670 29 C 6.107728 5.300752 7.194158 13.836077 6.161893 30 C 5.873920 5.293141 6.667716 13.713273 6.122793 31 C 4.886872 4.789403 5.334114 12.496518 5.381607 32 H 2.099530 2.149402 6.262732 9.416368 1.081321 33 H 3.232166 2.148167 6.087722 12.132027 3.144527 34 H 3.170837 4.892396 1.907552 8.095981 4.262584 35 H 5.080702 6.104595 3.318464 10.928644 6.122771 36 H 6.794659 8.857572 3.347899 7.720114 8.104394 37 H 6.739625 8.973717 4.064446 5.637740 7.944517 38 H 7.913287 10.150574 5.828676 3.485938 8.936263 39 H 6.520201 8.504294 4.881304 3.491963 7.321165 40 H 5.048222 7.074740 2.508212 5.652096 6.090862 41 H 4.104044 4.282637 4.916496 10.620900 4.393514 42 H 7.047736 6.010622 8.270983 14.835602 6.974906 43 H 6.678214 5.999572 7.427546 14.627641 6.913172 44 H 3.256400 3.979090 4.063088 10.900267 4.124873 45 H 2.506529 4.195760 2.736952 9.142505 3.746150 46 H 5.570232 6.812830 2.964523 9.588528 6.541274 47 H 6.602704 7.828136 3.475389 10.541107 7.667521 48 H 6.034205 6.809733 4.161734 11.278824 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312131 1.554537 0.000000 14 C 4.744556 2.547678 1.563347 0.000000 15 C 5.803912 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952305 2.506310 1.501619 2.481512 17 C 7.150913 4.730115 4.783760 3.914677 4.694579 18 C 6.590865 4.327570 4.230885 3.663405 4.349268 19 C 10.220973 8.882948 8.861720 8.894292 9.233814 20 C 7.277379 5.294026 5.231029 4.918120 5.468142 21 C 8.253114 6.317523 6.466847 6.131352 6.768052 22 C 9.116547 7.394223 7.528695 7.325896 7.875919 23 C 9.111705 7.595084 7.563941 7.518568 7.907956 24 C 8.235234 6.768304 6.540708 6.572196 6.834935 25 C 7.275204 5.577262 5.290896 5.211969 5.527422 26 C 3.188174 2.501648 1.520205 2.534988 3.004007 27 C 3.525723 3.553688 2.528182 3.633130 3.692248 28 C 4.165969 4.686674 3.803839 4.786861 4.705514 29 C 4.505574 5.043331 4.345421 5.136836 5.146975 30 C 4.240317 4.364080 3.843954 4.426715 4.675315 31 C 3.591791 3.091886 2.557151 3.118660 3.630999 32 H 3.127990 4.446416 5.156197 6.579645 7.535389 33 H 1.080788 2.853931 3.505570 4.809977 5.814140 34 H 4.282784 2.642688 1.921561 2.497053 3.079463 35 H 4.889799 2.751740 2.170915 1.093524 2.159505 36 H 8.072197 5.684371 5.842806 4.953398 5.700128 37 H 8.499258 6.460315 6.755605 6.299393 7.056409 38 H 9.950476 8.249564 8.489072 8.260852 8.862823 39 H 8.485622 7.238704 6.889342 7.048741 7.169159 40 H 6.736915 5.109236 4.582937 4.582315 4.738397 41 H 3.799890 3.793034 2.719515 3.876423 3.841874 42 H 5.330248 6.088014 5.429666 6.191295 6.119745 43 H 4.920565 5.047144 4.693797 5.099734 5.388935 44 H 2.746484 1.091034 2.192448 2.825212 4.236736 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955926 4.204275 2.765976 2.164267 1.092166 47 H 6.773949 4.715866 3.508200 2.174454 1.093202 48 H 5.768582 4.234904 2.813304 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033788 2.501062 3.717870 1.402520 22 C 5.971983 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218086 5.720989 10.219633 6.713636 27 C 4.871667 7.220425 6.527388 10.446378 7.324445 28 C 6.132547 8.521007 7.886760 11.780868 8.709600 29 C 6.577332 8.975928 8.529583 12.832519 9.505161 30 C 5.863234 8.196127 7.934672 12.657104 9.049310 31 C 4.511317 6.823780 6.573837 11.418087 7.715333 32 H 6.709678 7.846641 6.941165 8.667615 6.993551 33 H 5.682930 7.575838 7.146220 11.145518 7.982336 34 H 2.442893 4.162621 3.138762 7.033585 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748475 2.727339 4.585742 2.161954 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893187 7.120242 6.251181 9.678277 6.859640 42 H 7.645711 10.047739 9.610021 13.848981 10.578390 43 H 6.506573 8.755411 8.635984 13.553258 9.826390 44 H 3.375482 5.095177 4.964209 9.808009 6.071044 45 H 2.547184 3.860310 3.476806 8.050773 4.410016 46 H 2.756531 4.804548 4.176143 8.526396 5.058108 47 H 2.705170 4.535823 4.423699 9.433453 5.598736 48 H 3.435112 5.728528 5.400642 10.196895 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974570 9.008741 8.963621 7.864563 6.662469 27 C 8.640955 9.537853 9.292104 8.082234 7.010780 28 C 10.027331 10.922810 10.652759 9.422814 8.377753 29 C 10.787122 11.783691 11.641015 10.465426 9.337201 30 C 10.268332 11.367647 11.388502 10.305486 9.085029 31 C 8.911251 10.036677 10.119137 9.086588 7.831760 32 H 7.742217 8.164400 7.888622 7.145687 6.668315 33 H 8.991497 9.939579 9.986734 9.087174 8.045997 34 H 5.048921 5.935823 5.782125 4.674039 3.489218 35 H 6.796923 8.063652 8.385671 7.525536 6.151839 36 H 2.940211 4.261085 5.278051 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973121 8.595517 7.334647 6.366728 42 H 11.866057 12.850363 12.678663 11.483585 10.378618 43 H 10.999378 12.151555 12.255777 11.218357 9.964476 44 H 7.016478 8.170922 8.492084 7.731297 6.503098 45 H 5.328559 6.429555 6.742471 6.043589 4.859877 46 H 6.422613 7.400997 7.263600 6.095660 4.868624 47 H 6.813661 7.961516 8.092947 7.108723 5.797771 48 H 7.822463 8.915002 8.895407 7.770300 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825887 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547456 5.460638 6.260305 7.057605 7.125591 33 H 3.000158 3.427917 3.797835 3.820747 3.430399 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758780 4.045721 5.007425 5.058570 4.098278 36 H 7.272196 8.295810 9.591887 10.016898 9.192571 37 H 8.274274 9.082185 10.454850 11.099908 10.456311 38 H 9.984010 10.556233 11.941830 12.773671 12.313382 39 H 8.093588 8.125616 9.411434 10.547146 10.529584 40 H 5.852816 6.089140 7.434656 8.441313 8.278014 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956232 4.883202 4.933519 4.008658 45 H 3.452445 4.467319 5.684741 6.103759 5.406181 46 H 3.330101 3.688409 4.793536 5.499656 5.265408 47 H 4.012440 4.753056 5.687577 6.012120 5.443941 48 H 2.666548 3.209197 3.973677 4.293687 3.897982 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888521 4.860051 0.000000 35 H 2.817957 7.099214 4.752654 3.499155 0.000000 36 H 7.822158 8.645567 8.506134 5.201009 5.216193 37 H 9.076270 8.204517 9.176002 5.577209 6.812326 38 H 10.968146 8.909808 10.780425 6.957718 8.937254 39 H 9.388487 7.201404 9.357822 4.970925 8.063243 40 H 7.082230 6.331542 7.461480 2.719869 5.603259 41 H 3.370755 5.081269 3.987885 3.169895 4.529553 42 H 3.392128 7.823615 4.583122 6.932386 6.068622 43 H 2.137027 7.935716 3.984636 6.554314 4.568293 44 H 2.780792 5.160712 2.713978 3.632720 2.584774 45 H 4.089255 4.593530 3.805506 2.543557 3.046167 46 H 4.263638 7.273939 6.122466 2.643131 3.063190 47 H 4.440393 8.506647 6.753645 3.897128 2.522330 48 H 3.087819 7.768081 5.614737 3.740217 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326691 0.000000 38 H 4.729050 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745237 10.012472 7.276022 5.403223 42 H 11.085210 12.184470 13.844621 11.523549 9.463369 43 H 9.702908 11.103605 13.066260 11.494720 9.198111 44 H 5.982676 7.017756 8.972891 8.257040 6.075997 45 H 4.760361 5.417577 7.242161 6.630635 4.570549 46 H 5.820724 6.868743 8.433163 6.315208 3.972634 47 H 5.435578 7.015752 8.903294 7.514029 5.114684 48 H 6.733532 8.114914 9.912834 8.025321 5.639174 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542299 7.158947 6.056915 1.774706 0.000000 46 H 3.526561 6.465195 6.100832 4.761354 4.391127 47 H 4.920722 6.937285 6.025598 4.930401 4.837825 48 H 3.563345 5.200207 4.599521 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922143421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378403668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000019 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1354 726. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2338 1309. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000003060 -0.000002143 2 9 -0.000000296 -0.000001472 -0.000000963 3 9 0.000002379 0.000002914 0.000001496 4 8 0.000000695 0.000000858 0.000000314 5 7 -0.000001995 0.000000731 0.000000888 6 7 -0.000002191 0.000001241 0.000001651 7 7 -0.000002923 0.000002217 0.000002296 8 7 0.000000332 -0.000000993 -0.000000835 9 7 -0.000000320 0.000001536 0.000001232 10 6 -0.000002653 0.000002314 0.000002168 11 6 -0.000001940 0.000001413 0.000001395 12 6 -0.000001461 -0.000000407 0.000000105 13 6 0.000000365 -0.000000076 -0.000000134 14 6 0.000000683 -0.000001316 -0.000001037 15 6 0.000002443 -0.000000998 -0.000001306 16 6 0.000000200 -0.000001501 -0.000001398 17 6 -0.000000555 -0.000002577 -0.000001756 18 6 -0.000000159 -0.000001570 -0.000000891 19 6 -0.000000278 0.000001098 0.000000835 20 6 -0.000000170 -0.000000831 -0.000000542 21 6 -0.000001003 -0.000001322 -0.000000703 22 6 -0.000001069 -0.000000652 -0.000000210 23 6 -0.000000288 0.000000396 0.000000343 24 6 0.000000544 0.000000858 0.000000461 25 6 0.000000588 0.000000275 0.000000084 26 6 0.000000645 0.000000355 0.000000062 27 6 0.000001368 0.000001454 0.000000656 28 6 0.000001856 0.000001755 0.000000847 29 6 0.000001380 0.000001159 0.000000481 30 6 0.000000744 0.000000024 -0.000000195 31 6 0.000000367 -0.000000385 -0.000000314 32 1 -0.000003036 0.000002945 0.000002850 33 1 -0.000002068 0.000000819 0.000001204 34 1 0.000000519 0.000000472 0.000000295 35 1 0.000000473 -0.000001907 -0.000001454 36 1 -0.000000901 -0.000003284 -0.000002144 37 1 -0.000001611 -0.000002140 -0.000001117 38 1 -0.000001658 -0.000001035 -0.000000322 39 1 0.000001132 0.000001712 0.000000964 40 1 0.000001194 0.000000584 0.000000122 41 1 0.000001632 0.000001982 0.000001035 42 1 0.000001750 0.000001462 0.000000609 43 1 0.000000484 -0.000000561 -0.000000518 44 1 -0.000001754 -0.000000979 -0.000000261 45 1 -0.000001734 -0.000000660 -0.000000000 46 1 0.000002785 -0.000000312 -0.000000926 47 1 0.000002845 -0.000001777 -0.000001993 48 1 0.000002781 -0.000000758 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000048 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 98 DE= 0.00D+00 DEPred=-1.54D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00287 0.00321 0.00452 0.00858 Eigenvalues --- 0.01011 0.01201 0.01353 0.01509 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02094 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02438 Eigenvalues --- 0.02488 0.02546 0.03230 0.03393 0.04533 Eigenvalues --- 0.04567 0.04781 0.05259 0.05498 0.05536 Eigenvalues --- 0.05663 0.06008 0.06418 0.06588 0.07151 Eigenvalues --- 0.07400 0.08234 0.09072 0.09363 0.12702 Eigenvalues --- 0.14816 0.15491 0.15840 0.15972 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.16900 0.18368 Eigenvalues --- 0.19354 0.21042 0.21213 0.22026 0.22175 Eigenvalues --- 0.22920 0.22952 0.23305 0.23543 0.23817 Eigenvalues --- 0.24114 0.24415 0.24757 0.24968 0.24978 Eigenvalues --- 0.25014 0.25163 0.25407 0.25882 0.26939 Eigenvalues --- 0.28568 0.29013 0.29719 0.30391 0.31604 Eigenvalues --- 0.32527 0.32732 0.33494 0.34428 0.34496 Eigenvalues --- 0.34653 0.34735 0.34898 0.35270 0.35334 Eigenvalues --- 0.35360 0.35391 0.35408 0.35441 0.35455 Eigenvalues --- 0.35679 0.35903 0.35987 0.36108 0.36511 Eigenvalues --- 0.39322 0.41123 0.41438 0.41849 0.42320 Eigenvalues --- 0.42934 0.44122 0.45390 0.46296 0.46541 Eigenvalues --- 0.46733 0.46923 0.47056 0.47268 0.47767 Eigenvalues --- 0.47865 0.48000 0.48700 0.51151 0.51643 Eigenvalues --- 0.52626 0.53231 0.54311 0.55590 0.58962 Eigenvalues --- 0.63888 0.65104 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.07779626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27577098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97661 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00001 0.00001 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02773 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33745 -0.00000 0.00000 -0.00004 -0.00004 2.33740 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81260 -0.00000 0.00000 -0.00004 -0.00004 -1.81265 D66 1.32958 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00004 -0.00004 0.27501 D68 -2.86595 -0.00000 0.00000 -0.00003 -0.00003 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28636 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84139 D77 3.13025 -0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.511290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972916 6.691894 2 9 0 -2.042501 10.785546 2.824366 3 9 0 2.437563 9.519138 0.032424 4 8 0 1.047526 8.397426 4.476820 5 7 0 1.088605 11.135386 5.110539 6 7 0 2.078635 10.843465 5.978893 7 7 0 2.756040 12.416637 4.498229 8 7 0 -0.525810 7.362368 6.471546 9 7 0 3.815695 4.289735 11.927146 10 6 0 3.051713 11.639119 5.571729 11 6 0 1.512220 12.064748 4.232921 12 6 0 -0.149030 10.399698 5.133795 13 6 0 -0.089732 9.166105 4.189699 14 6 0 -1.387736 8.311797 4.361174 15 6 0 -1.367141 7.088602 3.437486 16 6 0 -1.515315 7.866026 5.789414 17 6 0 -2.201012 7.294503 8.052838 18 6 0 -0.885713 7.039719 7.759749 19 6 0 3.020126 4.760521 11.221756 20 6 0 0.115653 6.462881 8.663408 21 6 0 -0.086649 6.433762 10.050956 22 6 0 0.860686 5.874085 10.893469 23 6 0 2.039612 5.337478 10.355800 24 6 0 2.257452 5.370816 8.971700 25 6 0 1.301092 5.929636 8.137430 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187294 9.343378 2.014962 28 6 0 1.327454 9.829056 0.722529 29 6 0 0.361943 10.624949 0.121475 30 6 0 -0.782143 10.938173 0.849590 31 6 0 -0.919448 10.450136 2.139856 32 1 0 4.009150 11.663312 6.073711 33 1 0 0.887991 12.447583 3.438014 34 1 0 0.883797 7.976148 5.342365 35 1 0 -2.247595 8.940678 4.114300 36 1 0 -2.738604 7.100013 8.970174 37 1 0 -0.983344 6.870298 10.480070 38 1 0 0.701974 5.856557 11.966866 39 1 0 3.172396 4.956716 8.560381 40 1 0 1.461707 5.952110 7.064900 41 1 0 1.964095 8.734176 2.460251 42 1 0 0.507703 10.988517 -0.889982 43 1 0 -1.569451 11.556186 0.430753 44 1 0 -0.968714 11.062310 4.851985 45 1 0 -0.299197 10.072556 6.164126 46 1 0 -0.480892 6.483534 3.640660 47 1 0 -2.257136 6.472961 3.592361 48 1 0 -1.339856 7.401342 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402617 3.892659 5.497199 2.810643 0.000000 6 N 5.873951 5.190198 6.102718 3.050003 1.348857 7 N 7.592637 5.337440 5.332949 4.367326 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323695 9 N 9.347558 12.624366 13.066381 8.946689 10.038231 10 C 7.160598 5.850436 5.962835 3.965371 2.078518 11 C 6.566301 4.031926 4.998056 3.704683 1.346617 12 C 4.052633 3.011241 5.787041 2.423315 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745305 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194404 7.176417 2.928044 4.234381 17 C 1.716066 6.288834 9.528506 4.955537 5.850734 18 C 2.542776 6.302966 8.769449 4.044553 5.262199 19 C 8.187576 11.508574 12.173125 7.912799 9.039726 20 C 3.981365 7.578751 9.445944 4.705143 5.949942 21 C 4.703010 8.659502 10.782494 6.017751 6.920564 22 C 6.077384 9.882376 11.564396 6.897503 7.821477 23 C 6.762400 10.152220 11.145257 6.701487 7.876097 24 C 6.290490 9.251952 9.856555 5.552318 7.035981 25 C 4.973135 7.936506 8.936846 4.422030 6.025534 26 C 5.250404 2.378007 3.626311 2.353176 2.973477 27 C 6.422946 3.628575 2.350430 2.641042 3.578215 28 C 7.600877 4.085240 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067478 30 C 6.915758 2.347666 3.612191 4.791646 4.657711 31 C 5.583095 1.357314 4.071554 3.680218 3.650589 32 H 7.942127 6.924680 6.600342 4.689061 3.120255 33 H 6.760031 3.424428 4.751316 4.184297 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174346 35 H 2.853261 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199908 10.607934 6.017333 6.769679 37 H 4.429221 8.663763 11.308062 6.518863 7.163505 38 H 6.780964 10.743016 12.603876 7.916832 8.661682 39 H 7.116278 9.699086 9.699574 5.747089 7.376961 40 H 4.908822 7.322821 7.945546 3.584589 5.552034 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030362 43 H 7.353746 2.558719 4.512692 5.761683 5.398401 44 H 4.128037 2.311029 6.100186 3.362675 2.074789 45 H 3.458518 3.834248 6.737500 2.732532 2.040991 46 H 4.225579 4.648900 5.545417 2.588090 5.124802 47 H 3.521835 4.385689 6.632688 3.925127 5.936080 48 H 4.644707 3.483514 4.930925 3.323389 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375372 6.341148 0.000000 9 N 9.019450 11.061565 7.619273 0.000000 10 C 1.321260 1.358072 5.647915 9.746202 0.000000 11 C 2.204717 1.319584 5.592619 11.178458 2.084132 12 C 2.423553 3.593246 3.340197 9.959935 3.460160 13 C 3.273617 4.331232 2.941166 9.944819 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160428 10.332946 6.692419 16 C 4.670923 6.373358 1.303110 8.881514 5.928015 17 C 5.933950 7.965166 2.304645 7.761421 7.254152 18 C 5.140749 7.267127 1.375899 6.858050 6.437798 19 C 8.085557 10.192727 6.473621 1.162818 8.901625 20 C 5.499949 7.730949 2.454549 5.391183 6.706144 21 C 6.380881 8.643405 3.723888 4.831690 7.550400 22 C 7.094448 9.343257 4.867315 3.508666 8.145989 23 C 7.033828 9.216230 5.076317 2.592560 7.976363 24 C 6.240093 8.360869 4.238349 3.511626 7.175116 25 C 5.423060 7.579040 2.857528 4.834713 6.499669 26 C 3.993679 4.247012 4.401536 11.272727 4.574375 27 C 4.330992 4.251176 5.169165 11.432375 4.625697 28 C 5.405798 4.795033 6.524594 12.744366 5.455652 29 C 6.107710 5.300738 7.194160 13.836083 6.161872 30 C 5.873905 5.293124 6.667719 13.713281 6.122775 31 C 4.886862 4.789391 5.334117 12.496526 5.381594 32 H 2.099530 2.149402 6.262768 9.416463 1.081321 33 H 3.232165 2.148167 6.087739 12.132077 3.144527 34 H 3.170854 4.892423 1.907556 8.095987 4.262608 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794630 8.857534 3.347899 7.720116 8.104363 37 H 6.739612 8.973700 4.064448 5.637740 7.944505 38 H 7.913298 10.150585 5.828676 3.485938 8.936279 39 H 6.520293 8.504402 4.881304 3.491963 7.321279 40 H 5.048304 7.074830 2.508211 5.652096 6.090957 41 H 4.104030 4.282646 4.916500 10.620903 4.393507 42 H 7.047716 6.010604 8.270986 14.835608 6.974882 43 H 6.678200 5.999551 7.427548 14.627650 6.913152 44 H 3.256402 3.979087 4.063092 10.900287 4.124873 45 H 2.506531 4.195760 2.736966 9.142525 3.746152 46 H 5.570235 6.812846 2.964504 9.588496 6.541284 47 H 6.602708 7.828142 3.475376 10.541081 7.667527 48 H 6.034199 6.809735 4.161721 11.278798 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150881 4.730083 4.783748 3.914677 4.694594 18 C 6.590867 4.327562 4.230882 3.663404 4.349266 19 C 10.221024 8.882969 8.861727 8.894290 9.233792 20 C 7.277399 5.294030 5.231030 4.918119 5.468132 21 C 8.253116 6.317516 6.466841 6.131351 6.768046 22 C 9.116562 7.394223 7.528693 7.325894 7.875909 23 C 9.111748 7.595101 7.563947 7.518566 7.907937 24 C 8.235298 6.768332 6.540721 6.572193 6.834910 25 C 7.275258 5.577287 5.290908 5.211967 5.527399 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165970 4.686673 3.803838 4.786863 4.705520 29 C 4.505568 5.043330 4.345421 5.136837 5.146981 30 C 4.240306 4.364080 3.843954 4.426715 4.675321 31 C 3.591783 3.091886 2.557151 3.118660 3.631003 32 H 3.127989 4.446417 5.156198 6.579651 7.535394 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282807 2.642693 1.921561 2.497051 3.079452 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072154 5.684331 5.842791 4.953398 5.700147 37 H 8.499237 6.460294 6.755593 6.299393 7.056411 38 H 9.950480 8.249558 8.489066 8.260851 8.862815 39 H 8.485707 7.238744 6.889361 7.048739 7.169127 40 H 6.736988 5.109274 4.582958 4.582312 4.738367 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330240 6.088013 5.429666 6.191297 6.119752 43 H 4.920550 5.047144 4.693797 5.099733 5.388940 44 H 2.746481 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720987 10.219639 6.713637 27 C 4.871668 7.220419 6.527387 10.446382 7.324446 28 C 6.132547 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832525 9.505161 30 C 5.863231 8.196115 7.934668 12.657110 9.049311 31 C 4.511314 6.823766 6.573833 11.418094 7.715333 32 H 6.709688 7.846627 6.941183 8.667703 6.993592 33 H 5.682924 7.575802 7.146217 11.145563 7.982350 34 H 2.442891 4.162613 3.138759 7.033590 3.729524 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024121 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848985 10.578391 43 H 6.506570 8.755398 8.635980 13.553266 9.826390 44 H 3.375467 5.095134 4.964194 9.808026 6.071042 45 H 2.547180 3.860274 3.476797 8.050791 4.410019 46 H 2.756530 4.804560 4.176136 8.526365 5.058092 47 H 2.705175 4.535850 4.423702 9.433430 5.598728 48 H 3.435112 5.728541 5.400639 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864574 6.662479 27 C 8.640948 9.537848 9.292107 8.082246 7.010792 28 C 10.027325 10.922805 10.652762 9.422824 8.377764 29 C 10.787116 11.783688 11.641019 10.465436 9.337211 30 C 10.268328 11.367645 11.388507 10.305497 9.085038 31 C 8.911246 10.036675 10.119142 9.086599 7.831770 32 H 7.742238 8.164438 7.888697 7.145789 6.668400 33 H 8.991494 9.939589 9.986770 9.087230 8.046043 34 H 5.048915 5.935819 5.782128 4.674051 3.489231 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973115 8.595519 7.334659 6.366740 42 H 11.866051 12.850359 12.678667 11.483595 10.378628 43 H 10.999374 12.151553 12.255783 11.218367 9.964485 44 H 7.016466 8.170918 8.492097 7.731320 6.503116 45 H 5.328550 6.429554 6.742486 6.043616 4.859902 46 H 6.422600 7.400979 7.263572 6.095626 4.868594 47 H 6.813662 7.961510 8.092927 7.108693 5.797744 48 H 7.822456 8.914989 8.895386 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460623 6.260282 7.057579 7.125570 33 H 3.000166 3.427936 3.797850 3.820752 3.430393 34 H 3.193587 3.610130 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272183 8.295803 9.591879 10.016888 9.192556 37 H 8.274262 9.082172 10.454838 11.099896 10.456301 38 H 9.984004 10.556223 11.941821 12.773663 12.313377 39 H 8.093606 8.125635 9.411452 10.547163 10.529601 40 H 5.852834 6.089160 7.434675 8.441330 8.278028 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330109 3.688421 4.793550 5.499669 5.265419 47 H 4.012442 4.753060 5.687582 6.012123 5.443942 48 H 2.666549 3.209198 3.973681 4.293692 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888546 4.860072 0.000000 35 H 2.817954 7.099217 4.752646 3.499154 0.000000 36 H 7.822142 8.645542 8.506086 5.201000 5.216191 37 H 9.076260 8.204510 9.175977 5.577197 6.812330 38 H 10.968141 8.909832 10.780425 6.957711 8.937257 39 H 9.388503 7.201536 9.357897 4.970943 8.063244 40 H 7.082245 6.331647 7.461543 2.719896 5.603258 41 H 3.370755 5.081258 3.987908 3.169895 4.529553 42 H 3.392128 7.823586 4.583125 6.932386 6.068620 43 H 2.137027 7.935694 3.984624 6.554314 4.568290 44 H 2.780797 5.160712 2.713973 3.632722 2.584771 45 H 4.089258 4.593531 3.805503 2.543560 3.046176 46 H 4.263646 7.273948 6.122482 2.643118 3.063190 47 H 4.440394 8.506655 6.753647 3.897120 2.522328 48 H 3.087824 7.768077 5.614743 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012461 7.276042 5.403247 42 H 11.085200 12.184459 13.844613 11.523566 9.463385 43 H 9.702892 11.103596 13.066256 11.494737 9.198124 44 H 5.982624 7.017729 8.972882 8.257074 6.076025 45 H 4.760318 5.417554 7.242154 6.630673 4.570586 46 H 5.820741 6.868739 8.433148 6.315167 3.972596 47 H 5.435612 7.015765 8.903293 7.513990 5.114645 48 H 6.733550 8.114914 9.912825 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761352 4.391125 47 H 4.920726 6.937289 6.025599 4.930397 4.837829 48 H 3.563343 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921399518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377659659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000021 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2577 476. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000358 -0.000003086 -0.000002081 2 9 -0.000000355 -0.000001422 -0.000000925 3 9 0.000002417 0.000002877 0.000001476 4 8 0.000000746 0.000000786 0.000000361 5 7 -0.000001969 0.000000526 0.000001145 6 7 -0.000002372 0.000001356 0.000001445 7 7 -0.000002485 0.000002164 0.000002349 8 7 0.000000503 -0.000000890 -0.000000768 9 7 -0.000000328 0.000001595 0.000001210 10 6 -0.000002693 0.000002394 0.000002185 11 6 -0.000002306 0.000001246 0.000001428 12 6 -0.000001268 -0.000000182 0.000000097 13 6 0.000000110 -0.000000179 -0.000000116 14 6 0.000000877 -0.000001120 -0.000001163 15 6 0.000002362 -0.000001051 -0.000001342 16 6 0.000000413 -0.000001635 -0.000001133 17 6 -0.000000566 -0.000002698 -0.000001796 18 6 -0.000000178 -0.000001454 -0.000001084 19 6 -0.000000367 0.000001066 0.000000777 20 6 -0.000000222 -0.000000862 -0.000000563 21 6 -0.000001004 -0.000001283 -0.000000606 22 6 -0.000001028 -0.000000714 -0.000000218 23 6 -0.000000228 0.000000408 0.000000381 24 6 0.000000595 0.000000867 0.000000563 25 6 0.000000576 0.000000228 -0.000000010 26 6 0.000000666 0.000000335 0.000000084 27 6 0.000001368 0.000001431 0.000000699 28 6 0.000001747 0.000001851 0.000000811 29 6 0.000001444 0.000001101 0.000000488 30 6 0.000000733 0.000000026 -0.000000171 31 6 0.000000438 -0.000000376 -0.000000411 32 1 -0.000003029 0.000002927 0.000002854 33 1 -0.000002118 0.000000915 0.000001081 34 1 0.000000518 0.000000459 0.000000271 35 1 0.000000462 -0.000001890 -0.000001447 36 1 -0.000000923 -0.000003305 -0.000002138 37 1 -0.000001636 -0.000002147 -0.000001149 38 1 -0.000001674 -0.000001043 -0.000000353 39 1 0.000001119 0.000001755 0.000000954 40 1 0.000001199 0.000000629 0.000000124 41 1 0.000001632 0.000001974 0.000001016 42 1 0.000001745 0.000001461 0.000000611 43 1 0.000000479 -0.000000550 -0.000000508 44 1 -0.000001773 -0.000000961 -0.000000260 45 1 -0.000001736 -0.000000711 -0.000000074 46 1 0.000002830 -0.000000309 -0.000000898 47 1 0.000002858 -0.000001758 -0.000001971 48 1 0.000002778 -0.000000752 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000036 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 99 DE= 3.96D-11 DEPred=-1.51D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00282 0.00324 0.00434 0.00858 Eigenvalues --- 0.01010 0.01215 0.01354 0.01490 0.01629 Eigenvalues --- 0.01826 0.01911 0.02058 0.02068 0.02090 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02183 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02264 0.02438 Eigenvalues --- 0.02488 0.02548 0.03230 0.03395 0.04521 Eigenvalues --- 0.04548 0.04782 0.05260 0.05497 0.05533 Eigenvalues --- 0.05662 0.06014 0.06386 0.06579 0.07162 Eigenvalues --- 0.07385 0.08234 0.09067 0.09362 0.12697 Eigenvalues --- 0.14846 0.15484 0.15839 0.15973 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.16929 0.18360 Eigenvalues --- 0.19349 0.21042 0.21205 0.22026 0.22178 Eigenvalues --- 0.22929 0.22951 0.23292 0.23540 0.23816 Eigenvalues --- 0.24123 0.24415 0.24759 0.24972 0.24978 Eigenvalues --- 0.25014 0.25160 0.25416 0.25882 0.26973 Eigenvalues --- 0.28595 0.29005 0.29711 0.30385 0.31584 Eigenvalues --- 0.32515 0.32735 0.33486 0.34431 0.34495 Eigenvalues --- 0.34651 0.34733 0.34900 0.35270 0.35342 Eigenvalues --- 0.35361 0.35391 0.35410 0.35440 0.35455 Eigenvalues --- 0.35677 0.35904 0.35989 0.36095 0.36508 Eigenvalues --- 0.39372 0.41138 0.41467 0.41860 0.42319 Eigenvalues --- 0.42939 0.44119 0.45390 0.46280 0.46533 Eigenvalues --- 0.46730 0.46922 0.47054 0.47258 0.47766 Eigenvalues --- 0.47871 0.47997 0.48699 0.51114 0.51765 Eigenvalues --- 0.52623 0.53210 0.54309 0.55575 0.58965 Eigenvalues --- 0.63880 0.64971 1.26121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.18354363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52918957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04712 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28636 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84139 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.799310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972877 6.691882 2 9 0 -2.042499 10.785559 2.824372 3 9 0 2.437550 9.519131 0.032416 4 8 0 1.047520 8.397421 4.476814 5 7 0 1.088617 11.135373 5.110545 6 7 0 2.078640 10.843444 5.978904 7 7 0 2.756071 12.416602 4.498239 8 7 0 -0.525811 7.362379 6.471547 9 7 0 3.815710 4.289781 11.927155 10 6 0 3.051729 11.639085 5.571743 11 6 0 1.512248 12.064727 4.232925 12 6 0 -0.149025 10.399698 5.133796 13 6 0 -0.089736 9.166106 4.189698 14 6 0 -1.387742 8.311804 4.361174 15 6 0 -1.367158 7.088613 3.437481 16 6 0 -1.515319 7.866025 5.789412 17 6 0 -2.201024 7.294465 8.052825 18 6 0 -0.885718 7.039710 7.759744 19 6 0 3.020137 4.760557 11.221762 20 6 0 0.115652 6.462884 8.663406 21 6 0 -0.086660 6.433750 10.050952 22 6 0 0.860679 5.874084 10.893468 23 6 0 2.039619 5.337503 10.355804 24 6 0 2.257470 5.370856 8.971706 25 6 0 1.301105 5.929664 8.137433 26 6 0 0.045825 9.650213 2.755025 27 6 0 1.187286 9.343375 2.014958 28 6 0 1.327444 9.829054 0.722525 29 6 0 0.361936 10.624953 0.121475 30 6 0 -0.782146 10.938182 0.849593 31 6 0 -0.919450 10.450144 2.139858 32 1 0 4.009163 11.663268 6.073730 33 1 0 0.888028 12.447566 3.438013 34 1 0 0.883794 7.976148 5.342363 35 1 0 -2.247599 8.940690 4.114307 36 1 0 -2.738620 7.099957 8.970155 37 1 0 -0.983366 6.870266 10.480063 38 1 0 0.701960 5.856544 11.966864 39 1 0 3.172424 4.956776 8.560390 40 1 0 1.461727 5.952149 7.064904 41 1 0 1.964084 8.734168 2.460243 42 1 0 0.507696 10.988522 -0.889983 43 1 0 -1.569452 11.556200 0.430759 44 1 0 -0.968702 11.062319 4.851984 45 1 0 -0.299199 10.072556 6.164125 46 1 0 -0.480909 6.483541 3.640647 47 1 0 -2.257153 6.472974 3.592359 48 1 0 -1.339879 7.401357 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630258 4.240517 4.789895 0.000000 5 N 5.402647 3.892665 5.497204 2.810638 0.000000 6 N 5.873973 5.190203 6.102733 3.050002 1.348857 7 N 7.592667 5.337453 5.332951 4.367313 2.190175 8 N 2.554329 5.226892 7.409150 2.743291 4.323678 9 N 9.347558 12.624358 13.066378 8.946684 10.038194 10 C 7.160622 5.850446 5.962849 3.965364 2.078518 11 C 6.566335 4.031937 4.998052 3.704671 1.346617 12 C 4.052665 3.011241 5.787041 2.423316 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901580 2.439509 3.829680 15 C 3.745286 3.807808 5.654882 2.936641 5.020582 16 C 1.737581 4.194409 7.176416 2.928044 4.234381 17 C 1.716066 6.288847 9.528509 4.955543 5.850754 18 C 2.542776 6.302970 8.769450 4.044554 5.262197 19 C 8.187576 11.508566 12.173122 7.912795 9.039692 20 C 3.981365 7.578751 9.445944 4.705143 5.949928 21 C 4.703010 8.659504 10.782499 6.017756 6.920561 22 C 6.077383 9.882375 11.564400 6.897506 7.821465 23 C 6.762400 10.152215 11.145254 6.701483 7.876068 24 C 6.290490 9.251943 9.856547 5.552308 7.035939 25 C 4.973135 7.936499 8.936838 4.422020 6.025497 26 C 5.250414 2.378007 3.626311 2.353176 2.973481 27 C 6.422952 3.628575 2.350430 2.641042 3.578219 28 C 7.600883 4.085240 1.343368 4.027731 4.584564 29 C 7.841017 3.621154 2.353497 4.939727 5.067486 30 C 6.915770 2.347666 3.612191 4.791646 4.657719 31 C 5.583108 1.357314 4.071554 3.680218 3.650595 32 H 7.942146 6.924689 6.600362 4.689054 3.120255 33 H 6.760070 3.424443 4.751299 4.184283 2.135287 34 H 4.108087 4.774543 5.743735 0.976449 3.174333 35 H 2.853264 2.260429 6.240757 3.359221 4.115758 36 H 2.453349 7.199924 10.607937 6.017341 6.769706 37 H 4.429220 8.663768 11.308071 6.518872 7.163517 38 H 6.780964 10.743016 12.603883 7.916838 8.661677 39 H 7.116278 9.699074 9.699560 5.747073 7.376906 40 H 4.908823 7.322811 7.945532 3.584568 5.551985 41 H 6.564433 4.515917 2.595127 2.240546 3.681891 42 H 8.880135 4.510113 2.595046 5.983955 6.030370 43 H 7.353759 2.558719 4.512693 5.761683 5.398409 44 H 4.128080 2.311027 6.100182 3.362675 2.074790 45 H 3.458549 3.834243 6.737502 2.732535 2.040991 46 H 4.225562 4.648896 5.545407 2.588089 5.124798 47 H 3.521803 4.385690 6.632684 3.925127 5.936079 48 H 4.644690 3.483509 4.930925 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375348 6.341125 0.000000 9 N 9.019401 11.061503 7.619273 0.000000 10 C 1.321260 1.358072 5.647890 9.746137 0.000000 11 C 2.204717 1.319584 5.592602 11.178412 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273618 4.331228 2.941161 9.944812 4.230186 14 C 4.587162 5.834324 2.469415 10.024802 5.678484 15 C 5.694832 6.820095 3.160438 10.332964 6.692416 16 C 4.670918 6.373355 1.303110 8.881513 5.928009 17 C 5.933963 7.965184 2.304645 7.761420 7.254165 18 C 5.140739 7.267118 1.375900 6.858050 6.437786 19 C 8.085511 10.192670 6.473621 1.162818 8.901565 20 C 5.499925 7.730924 2.454549 5.391183 6.706116 21 C 6.380869 8.643394 3.723888 4.831690 7.550385 22 C 7.094427 9.343233 4.867315 3.508665 8.145962 23 C 7.033786 9.216182 5.076317 2.592560 7.976311 24 C 6.240037 8.360804 4.238350 3.511626 7.175046 25 C 5.423010 7.578986 2.857528 4.834713 6.499610 26 C 3.993687 4.247015 4.401533 11.272720 4.574382 27 C 4.331004 4.251175 5.169163 11.432370 4.625706 28 C 5.405812 4.795038 6.524592 12.744361 5.455666 29 C 6.107724 5.300750 7.194158 13.836078 6.161889 30 C 5.873917 5.293138 6.667717 13.713274 6.122790 31 C 4.886870 4.789401 5.334114 12.496519 5.381605 32 H 2.099530 2.149401 6.262739 9.416385 1.081321 33 H 3.232166 2.148167 6.087726 12.132036 3.144527 34 H 3.170840 4.892402 1.907552 8.095982 4.262589 35 H 5.080703 6.104595 3.318464 10.928645 6.122772 36 H 6.794650 8.857561 3.347899 7.720115 8.104384 37 H 6.739617 8.973709 4.064447 5.637740 7.944509 38 H 7.913285 10.150571 5.828676 3.485938 8.936261 39 H 6.520222 8.504318 4.881304 3.491963 7.321190 40 H 5.048241 7.074761 2.508212 5.652096 6.090884 41 H 4.104040 4.282638 4.916497 10.620900 4.393512 42 H 7.047732 6.010618 8.270984 14.835602 6.974901 43 H 6.678212 5.999569 7.427547 14.627643 6.913169 44 H 3.256401 3.979089 4.063089 10.900271 4.124873 45 H 2.506529 4.195760 2.736955 9.142509 3.746151 46 H 5.570232 6.812834 2.964519 9.588521 6.541276 47 H 6.602704 7.828138 3.475387 10.541102 7.667522 48 H 6.034203 6.809734 4.161731 11.278818 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803914 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952303 2.506309 1.501619 2.481512 17 C 7.150904 4.730106 4.783757 3.914677 4.694583 18 C 6.590864 4.327568 4.230884 3.663404 4.349268 19 C 10.220982 8.882952 8.861721 8.894292 9.233809 20 C 7.277382 5.294026 5.231029 4.918120 5.468140 21 C 8.253111 6.317520 6.466845 6.131352 6.768051 22 C 9.116547 7.394221 7.528694 7.325895 7.875917 23 C 9.111712 7.595087 7.563942 7.518567 7.907952 24 C 8.235248 6.768310 6.540711 6.572195 6.834929 25 C 7.275215 5.577268 5.290898 5.211969 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004008 27 C 3.525724 3.553687 2.528182 3.633131 3.692250 28 C 4.165968 4.686673 3.803838 4.786862 4.705516 29 C 4.505573 5.043331 4.345421 5.136836 5.146977 30 C 4.240316 4.364080 3.843954 4.426715 4.675317 31 C 3.591791 3.091886 2.557151 3.118660 3.631000 32 H 3.127989 4.446416 5.156197 6.579646 7.535390 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282789 2.642689 1.921561 2.497053 3.079461 35 H 4.889798 2.751740 2.170915 1.093524 2.159505 36 H 8.072185 5.684360 5.842802 4.953398 5.700133 37 H 8.499250 6.460308 6.755601 6.299393 7.056411 38 H 9.950473 8.249560 8.489069 8.260852 8.862822 39 H 8.485641 7.238713 6.889347 7.048741 7.169151 40 H 6.736932 5.109246 4.582943 4.582314 4.738390 41 H 3.799892 3.793033 2.719514 3.876425 3.841877 42 H 5.330246 6.088013 5.429666 6.191296 6.119747 43 H 4.920563 5.047144 4.693797 5.099734 5.388937 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955930 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768583 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219633 6.713636 27 C 4.871668 7.220424 6.527388 10.446378 7.324445 28 C 6.132547 8.521005 7.886760 11.780868 8.709600 29 C 6.577332 8.975926 8.529582 12.832520 9.505161 30 C 5.863234 8.196124 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573836 11.418088 7.715333 32 H 6.709679 7.846635 6.941166 8.667631 6.993557 33 H 5.682929 7.575829 7.146219 11.145526 7.982338 34 H 2.442893 4.162619 3.138761 7.033585 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748475 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631217 2.672937 3.409227 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251181 9.678277 6.859640 42 H 7.645711 10.047738 9.610020 13.848981 10.578390 43 H 6.506573 8.755408 8.635983 13.553259 9.826389 44 H 3.375479 5.095167 4.964206 9.808013 6.071043 45 H 2.547182 3.860300 3.476803 8.050777 4.410016 46 H 2.756531 4.804552 4.176142 8.526389 5.058105 47 H 2.705171 4.535831 4.423700 9.433449 5.598735 48 H 3.435112 5.728532 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963622 7.864565 6.662471 27 C 8.640953 9.537851 9.292104 8.082237 7.010783 28 C 10.027329 10.922808 10.652759 9.422816 8.377756 29 C 10.787120 11.783690 11.641015 10.465428 9.337203 30 C 10.268331 11.367646 11.388503 10.305489 9.085031 31 C 8.911249 10.036676 10.119138 9.086591 7.831763 32 H 7.742217 8.164403 7.888635 7.145708 6.668333 33 H 8.991494 9.939579 9.986741 9.087186 8.046007 34 H 5.048919 5.935821 5.782125 4.674041 3.489221 35 H 6.796923 8.063653 8.385671 7.525536 6.151839 36 H 2.940212 4.261085 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595517 7.334650 6.366731 42 H 11.866055 12.850361 12.678664 11.483587 10.378621 43 H 10.999376 12.151553 12.255778 11.218359 9.964478 44 H 7.016475 8.170920 8.492087 7.731303 6.503103 45 H 5.328556 6.429554 6.742474 6.043595 4.859884 46 H 6.422610 7.400994 7.263594 6.095652 4.868618 47 H 6.813663 7.961516 8.092943 7.108717 5.797765 48 H 7.822462 8.914999 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460634 6.260300 7.057599 7.125587 33 H 3.000161 3.427921 3.797838 3.820748 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758780 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295808 9.591885 10.016896 9.192567 37 H 8.274270 9.082181 10.454847 11.099904 10.456308 38 H 9.984008 10.556229 11.941827 12.773668 12.313380 39 H 8.093592 8.125621 9.411439 10.547150 10.529588 40 H 5.852821 6.089145 7.434661 8.441318 8.278018 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684741 6.103759 5.406181 46 H 3.330103 3.688413 4.793541 5.499660 5.265411 47 H 4.012441 4.753058 5.687579 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888526 4.860056 0.000000 35 H 2.817957 7.099215 4.752653 3.499155 0.000000 36 H 7.822154 8.645557 8.506121 5.201006 5.216193 37 H 9.076267 8.204509 9.175993 5.577205 6.812327 38 H 10.968143 8.909807 10.780422 6.957715 8.937254 39 H 9.388491 7.201433 9.357839 4.970929 8.063243 40 H 7.082234 6.331566 7.461495 2.719876 5.603259 41 H 3.370755 5.081266 3.987889 3.169895 4.529553 42 H 3.392128 7.823609 4.583122 6.932386 6.068622 43 H 2.137027 7.935713 3.984635 6.554314 4.568293 44 H 2.780793 5.160712 2.713977 3.632721 2.584774 45 H 4.089255 4.593530 3.805505 2.543558 3.046168 46 H 4.263640 7.273941 6.122470 2.643129 3.063190 47 H 4.440393 8.506649 6.753646 3.897126 2.522329 48 H 3.087820 7.768080 5.614739 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745233 10.012468 7.276027 5.403229 42 H 11.085207 12.184467 13.844618 11.523553 9.463374 43 H 9.702904 11.103602 13.066258 11.494724 9.198114 44 H 5.982663 7.017748 8.972888 8.257049 6.076005 45 H 4.760349 5.417570 7.242158 6.630645 4.570559 46 H 5.820729 6.868743 8.433161 6.315198 3.972625 47 H 5.435587 7.015757 8.903295 7.514020 5.114675 48 H 6.733537 8.114914 9.912833 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526565 6.465198 6.100834 4.761353 4.391126 47 H 4.920724 6.937287 6.025598 4.930400 4.837826 48 H 3.563346 5.200210 4.599523 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922516108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378776327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000018 -0.000010 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3026 2454. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000204 -0.000003036 -0.000002147 2 9 -0.000000296 -0.000001464 -0.000000965 3 9 0.000002403 0.000002902 0.000001479 4 8 0.000000673 0.000000826 0.000000378 5 7 -0.000001898 0.000000812 0.000000886 6 7 -0.000002201 0.000001264 0.000001624 7 7 -0.000002910 0.000002271 0.000002191 8 7 0.000000308 -0.000000974 -0.000000744 9 7 -0.000000307 0.000001533 0.000001239 10 6 -0.000002691 0.000002197 0.000002300 11 6 -0.000002126 0.000001328 0.000001382 12 6 -0.000001467 -0.000000393 0.000000130 13 6 0.000000329 -0.000000070 -0.000000125 14 6 0.000000770 -0.000001283 -0.000001039 15 6 0.000002452 -0.000001006 -0.000001318 16 6 0.000000271 -0.000001564 -0.000001308 17 6 -0.000000465 -0.000002624 -0.000001775 18 6 -0.000000140 -0.000001546 -0.000000966 19 6 -0.000000316 0.000001105 0.000000810 20 6 -0.000000168 -0.000000835 -0.000000579 21 6 -0.000001001 -0.000001310 -0.000000725 22 6 -0.000001037 -0.000000669 -0.000000226 23 6 -0.000000279 0.000000402 0.000000353 24 6 0.000000509 0.000000882 0.000000469 25 6 0.000000560 0.000000269 0.000000078 26 6 0.000000670 0.000000329 0.000000057 27 6 0.000001377 0.000001440 0.000000672 28 6 0.000001800 0.000001775 0.000000870 29 6 0.000001413 0.000001151 0.000000455 30 6 0.000000740 0.000000026 -0.000000185 31 6 0.000000361 -0.000000375 -0.000000322 32 1 -0.000002977 0.000002955 0.000002869 33 1 -0.000002035 0.000000829 0.000001217 34 1 0.000000530 0.000000491 0.000000227 35 1 0.000000457 -0.000001889 -0.000001464 36 1 -0.000000905 -0.000003294 -0.000002138 37 1 -0.000001619 -0.000002141 -0.000001127 38 1 -0.000001665 -0.000001037 -0.000000327 39 1 0.000001125 0.000001722 0.000000964 40 1 0.000001187 0.000000594 0.000000161 41 1 0.000001617 0.000001991 0.000001023 42 1 0.000001745 0.000001461 0.000000611 43 1 0.000000479 -0.000000558 -0.000000518 44 1 -0.000001745 -0.000000982 -0.000000252 45 1 -0.000001715 -0.000000646 -0.000000055 46 1 0.000002778 -0.000000300 -0.000000922 47 1 0.000002828 -0.000001792 -0.000001986 48 1 0.000002782 -0.000000765 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001411 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 0.000000033 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 15 100 DE= -4.09D-12 DEPred=-8.80D-12 R= 4.65D-01 Trust test= 4.65D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00287 0.00321 0.00450 0.00859 Eigenvalues --- 0.01011 0.01203 0.01354 0.01509 0.01629 Eigenvalues --- 0.01826 0.01912 0.02058 0.02068 0.02094 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02439 Eigenvalues --- 0.02488 0.02547 0.03231 0.03395 0.04534 Eigenvalues --- 0.04563 0.04782 0.05260 0.05498 0.05535 Eigenvalues --- 0.05663 0.06010 0.06416 0.06589 0.07157 Eigenvalues --- 0.07400 0.08235 0.09070 0.09362 0.12703 Eigenvalues --- 0.14828 0.15489 0.15840 0.15973 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.16904 0.18363 Eigenvalues --- 0.19350 0.21044 0.21216 0.22026 0.22178 Eigenvalues --- 0.22918 0.22949 0.23305 0.23537 0.23818 Eigenvalues --- 0.24122 0.24422 0.24758 0.24971 0.24978 Eigenvalues --- 0.25014 0.25165 0.25416 0.25882 0.26956 Eigenvalues --- 0.28583 0.29014 0.29719 0.30389 0.31608 Eigenvalues --- 0.32525 0.32745 0.33494 0.34429 0.34496 Eigenvalues --- 0.34653 0.34736 0.34900 0.35270 0.35337 Eigenvalues --- 0.35360 0.35391 0.35407 0.35441 0.35455 Eigenvalues --- 0.35679 0.35903 0.35988 0.36113 0.36517 Eigenvalues --- 0.39347 0.41143 0.41441 0.41865 0.42320 Eigenvalues --- 0.42936 0.44122 0.45391 0.46265 0.46536 Eigenvalues --- 0.46734 0.46922 0.47059 0.47265 0.47769 Eigenvalues --- 0.47866 0.47999 0.48700 0.51151 0.51645 Eigenvalues --- 0.52627 0.53223 0.54325 0.55591 0.58967 Eigenvalues --- 0.63888 0.65104 1.26141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.94845570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28154062D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 -0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04712 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28636 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.650781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972914 6.691894 2 9 0 -2.042501 10.785546 2.824366 3 9 0 2.437563 9.519139 0.032424 4 8 0 1.047526 8.397426 4.476819 5 7 0 1.088605 11.135386 5.110538 6 7 0 2.078636 10.843465 5.978892 7 7 0 2.756040 12.416637 4.498228 8 7 0 -0.525810 7.362369 6.471547 9 7 0 3.815695 4.289735 11.927146 10 6 0 3.051714 11.639119 5.571728 11 6 0 1.512221 12.064748 4.232920 12 6 0 -0.149029 10.399698 5.133795 13 6 0 -0.089732 9.166105 4.189699 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367142 7.088603 3.437487 16 6 0 -1.515315 7.866027 5.789414 17 6 0 -2.201012 7.294501 8.052838 18 6 0 -0.885713 7.039718 7.759749 19 6 0 3.020125 4.760521 11.221756 20 6 0 0.115653 6.462881 8.663408 21 6 0 -0.086649 6.433762 10.050956 22 6 0 0.860686 5.874085 10.893469 23 6 0 2.039612 5.337479 10.355800 24 6 0 2.257453 5.370816 8.971701 25 6 0 1.301092 5.929636 8.137430 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187294 9.343379 2.014962 28 6 0 1.327454 9.829056 0.722530 29 6 0 0.361943 10.624950 0.121475 30 6 0 -0.782143 10.938173 0.849590 31 6 0 -0.919448 10.450136 2.139856 32 1 0 4.009150 11.663312 6.073710 33 1 0 0.887991 12.447582 3.438013 34 1 0 0.883798 7.976148 5.342366 35 1 0 -2.247595 8.940679 4.114301 36 1 0 -2.738605 7.100010 8.970173 37 1 0 -0.983344 6.870298 10.480070 38 1 0 0.701974 5.856557 11.966866 39 1 0 3.172397 4.956717 8.560382 40 1 0 1.461707 5.952110 7.064900 41 1 0 1.964095 8.734176 2.460251 42 1 0 0.507704 10.988517 -0.889982 43 1 0 -1.569451 11.556186 0.430753 44 1 0 -0.968713 11.062311 4.851985 45 1 0 -0.299196 10.072557 6.164126 46 1 0 -0.480893 6.483534 3.640660 47 1 0 -2.257136 6.472962 3.592361 48 1 0 -1.339858 7.401343 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402619 3.892659 5.497198 2.810643 0.000000 6 N 5.873953 5.190198 6.102717 3.050003 1.348857 7 N 7.592638 5.337440 5.332948 4.367326 2.190175 8 N 2.554329 5.226894 7.409152 2.743295 4.323695 9 N 9.347558 12.624366 13.066381 8.946689 10.038231 10 C 7.160600 5.850436 5.962834 3.965372 2.078518 11 C 6.566303 4.031926 4.998055 3.704684 1.346617 12 C 4.052635 3.011241 5.787040 2.423315 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745304 3.807810 5.654886 2.936640 5.020583 16 C 1.737580 4.194405 7.176417 2.928044 4.234381 17 C 1.716066 6.288835 9.528507 4.955538 5.850736 18 C 2.542776 6.302967 8.769450 4.044553 5.262199 19 C 8.187576 11.508574 12.173125 7.912799 9.039726 20 C 3.981365 7.578752 9.445944 4.705144 5.949943 21 C 4.703010 8.659502 10.782494 6.017751 6.920565 22 C 6.077384 9.882376 11.564396 6.897503 7.821478 23 C 6.762400 10.152221 11.145257 6.701487 7.876097 24 C 6.290490 9.251952 9.856555 5.552319 7.035981 25 C 4.973135 7.936506 8.936846 4.422030 6.025534 26 C 5.250405 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067478 30 C 6.915759 2.347666 3.612191 4.791646 4.657711 31 C 5.583095 1.357314 4.071554 3.680218 3.650589 32 H 7.942128 6.924680 6.600341 4.689061 3.120255 33 H 6.760033 3.424428 4.751315 4.184297 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174346 35 H 2.853261 2.260427 6.240756 3.359221 4.115757 36 H 2.453349 7.199909 10.607934 6.017334 6.769681 37 H 4.429221 8.663763 11.308062 6.518863 7.163506 38 H 6.780964 10.743016 12.603876 7.916832 8.661683 39 H 7.116278 9.699087 9.699574 5.747089 7.376961 40 H 4.908822 7.322821 7.945546 3.584588 5.552034 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030362 43 H 7.353746 2.558719 4.512692 5.761683 5.398401 44 H 4.128039 2.311029 6.100186 3.362675 2.074789 45 H 3.458520 3.834248 6.737499 2.732532 2.040991 46 H 4.225578 4.648899 5.545417 2.588090 5.124801 47 H 3.521833 4.385689 6.632688 3.925127 5.936080 48 H 4.644706 3.483513 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375372 6.341148 0.000000 9 N 9.019450 11.061565 7.619272 0.000000 10 C 1.321260 1.358072 5.647915 9.746202 0.000000 11 C 2.204717 1.319584 5.592619 11.178458 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273617 4.331232 2.941166 9.944819 4.230188 14 C 4.587165 5.834327 2.469414 10.024800 5.678488 15 C 5.694833 6.820099 3.160428 10.332946 6.692419 16 C 4.670923 6.373358 1.303110 8.881513 5.928015 17 C 5.933952 7.965168 2.304645 7.761420 7.254154 18 C 5.140750 7.267127 1.375899 6.858050 6.437799 19 C 8.085557 10.192727 6.473620 1.162818 8.901625 20 C 5.499949 7.730949 2.454549 5.391183 6.706145 21 C 6.380881 8.643406 3.723888 4.831690 7.550401 22 C 7.094449 9.343257 4.867315 3.508666 8.145990 23 C 7.033828 9.216230 5.076317 2.592560 7.976363 24 C 6.240093 8.360869 4.238349 3.511626 7.175116 25 C 5.423060 7.579040 2.857528 4.834713 6.499670 26 C 3.993679 4.247012 4.401536 11.272727 4.574375 27 C 4.330992 4.251175 5.169165 11.432375 4.625697 28 C 5.405798 4.795032 6.524594 12.744366 5.455651 29 C 6.107709 5.300737 7.194160 13.836083 6.161872 30 C 5.873905 5.293123 6.667719 13.713281 6.122774 31 C 4.886862 4.789390 5.334117 12.496526 5.381594 32 H 2.099530 2.149402 6.262767 9.416463 1.081321 33 H 3.232166 2.148167 6.087738 12.132077 3.144527 34 H 3.170854 4.892423 1.907555 8.095987 4.262608 35 H 5.080706 6.104592 3.318466 10.928647 6.122773 36 H 6.794633 8.857536 3.347899 7.720116 8.104365 37 H 6.739613 8.973701 4.064447 5.637740 7.944506 38 H 7.913298 10.150586 5.828676 3.485938 8.936280 39 H 6.520292 8.504402 4.881304 3.491963 7.321279 40 H 5.048304 7.074830 2.508211 5.652096 6.090957 41 H 4.104029 4.282645 4.916500 10.620903 4.393507 42 H 7.047716 6.010603 8.270986 14.835608 6.974881 43 H 6.678200 5.999551 7.427548 14.627650 6.913152 44 H 3.256402 3.979087 4.063092 10.900287 4.124872 45 H 2.506531 4.195760 2.736965 9.142525 3.746152 46 H 5.570235 6.812846 2.964505 9.588497 6.541284 47 H 6.602708 7.828142 3.475377 10.541081 7.667527 48 H 6.034200 6.809735 4.161722 11.278799 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150883 4.730084 4.783748 3.914677 4.694593 18 C 6.590867 4.327563 4.230882 3.663404 4.349266 19 C 10.221024 8.882968 8.861727 8.894290 9.233793 20 C 7.277399 5.294030 5.231030 4.918119 5.468132 21 C 8.253116 6.317516 6.466841 6.131351 6.768046 22 C 9.116563 7.394223 7.528693 7.325894 7.875909 23 C 9.111748 7.595101 7.563947 7.518566 7.907937 24 C 8.235298 6.768332 6.540721 6.572193 6.834910 25 C 7.275258 5.577287 5.290908 5.211967 5.527400 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803838 4.786863 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146981 30 C 4.240306 4.364080 3.843954 4.426715 4.675320 31 C 3.591782 3.091886 2.557151 3.118659 3.631003 32 H 3.127989 4.446416 5.156198 6.579651 7.535394 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282807 2.642693 1.921561 2.497051 3.079453 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072157 5.684333 5.842791 4.953398 5.700146 37 H 8.499238 6.460294 6.755593 6.299392 7.056411 38 H 9.950481 8.249558 8.489066 8.260851 8.862816 39 H 8.485707 7.238744 6.889361 7.048739 7.169128 40 H 6.736988 5.109274 4.582958 4.582312 4.738368 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191297 6.119752 43 H 4.920550 5.047144 4.693797 5.099733 5.388940 44 H 2.746480 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219639 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132548 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832525 9.505161 30 C 5.863232 8.196116 7.934669 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418094 7.715334 32 H 6.709688 7.846629 6.941184 8.667703 6.993593 33 H 5.682924 7.575804 7.146217 11.145563 7.982350 34 H 2.442891 4.162614 3.138760 7.033590 3.729524 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859641 42 H 7.645710 10.047732 9.610019 13.848985 10.578391 43 H 6.506570 8.755399 8.635980 13.553266 9.826390 44 H 3.375467 5.095136 4.964195 9.808026 6.071042 45 H 2.547180 3.860276 3.476798 8.050791 4.410019 46 H 2.756531 4.804560 4.176137 8.526366 5.058092 47 H 2.705175 4.535849 4.423701 9.433430 5.598728 48 H 3.435112 5.728541 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963626 7.864574 6.662480 27 C 8.640949 9.537848 9.292107 8.082246 7.010792 28 C 10.027325 10.922805 10.652762 9.422825 8.377764 29 C 10.787116 11.783688 11.641019 10.465436 9.337211 30 C 10.268328 11.367645 11.388507 10.305497 9.085038 31 C 8.911247 10.036675 10.119142 9.086599 7.831770 32 H 7.742238 8.164438 7.888698 7.145789 6.668401 33 H 8.991495 9.939589 9.986771 9.087230 8.046043 34 H 5.048915 5.935819 5.782128 4.674051 3.489231 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973115 8.595519 7.334659 6.366740 42 H 11.866051 12.850359 12.678667 11.483595 10.378628 43 H 10.999374 12.151553 12.255783 11.218368 9.964485 44 H 7.016466 8.170919 8.492097 7.731320 6.503116 45 H 5.328551 6.429555 6.742486 6.043616 4.859902 46 H 6.422601 7.400980 7.263573 6.095627 4.868595 47 H 6.813662 7.961510 8.092927 7.108694 5.797745 48 H 7.822456 8.914990 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460623 6.260282 7.057579 7.125570 33 H 3.000166 3.427935 3.797849 3.820751 3.430393 34 H 3.193587 3.610130 4.997298 5.877600 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016888 9.192557 37 H 8.274262 9.082172 10.454838 11.099896 10.456301 38 H 9.984004 10.556224 11.941821 12.773663 12.313377 39 H 8.093606 8.125635 9.411452 10.547163 10.529601 40 H 5.852834 6.089160 7.434675 8.441330 8.278029 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330109 3.688421 4.793550 5.499668 5.265418 47 H 4.012442 4.753060 5.687582 6.012124 5.443942 48 H 2.666549 3.209198 3.973681 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888545 4.860072 0.000000 35 H 2.817954 7.099217 4.752645 3.499155 0.000000 36 H 7.822142 8.645544 8.506088 5.201001 5.216191 37 H 9.076260 8.204511 9.175978 5.577197 6.812329 38 H 10.968141 8.909833 10.780425 6.957711 8.937257 39 H 9.388503 7.201536 9.357897 4.970943 8.063244 40 H 7.082245 6.331647 7.461543 2.719896 5.603258 41 H 3.370755 5.081258 3.987907 3.169895 4.529553 42 H 3.392128 7.823585 4.583124 6.932386 6.068620 43 H 2.137027 7.935694 3.984623 6.554314 4.568290 44 H 2.780797 5.160711 2.713972 3.632722 2.584770 45 H 4.089258 4.593531 3.805503 2.543559 3.046176 46 H 4.263645 7.273948 6.122482 2.643119 3.063190 47 H 4.440394 8.506655 6.753647 3.897120 2.522328 48 H 3.087824 7.768077 5.614742 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745223 10.012461 7.276042 5.403247 42 H 11.085200 12.184459 13.844613 11.523566 9.463385 43 H 9.702892 11.103596 13.066256 11.494737 9.198124 44 H 5.982626 7.017730 8.972882 8.257074 6.076026 45 H 4.760320 5.417554 7.242154 6.630673 4.570586 46 H 5.820741 6.868739 8.433148 6.315169 3.972597 47 H 5.435610 7.015764 8.903293 7.513990 5.114646 48 H 6.733549 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930396 4.837829 48 H 3.563344 5.200214 4.599528 4.427169 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921127767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377387907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000017 0.000010 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 365. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000337 -0.000003077 -0.000002099 2 9 -0.000000341 -0.000001426 -0.000000935 3 9 0.000002420 0.000002878 0.000001471 4 8 0.000000724 0.000000785 0.000000393 5 7 -0.000002030 0.000000549 0.000001106 6 7 -0.000002343 0.000001396 0.000001435 7 7 -0.000002503 0.000002192 0.000002340 8 7 0.000000450 -0.000000886 -0.000000781 9 7 -0.000000329 0.000001592 0.000001210 10 6 -0.000002659 0.000002357 0.000002205 11 6 -0.000002262 0.000001220 0.000001472 12 6 -0.000001298 -0.000000235 0.000000094 13 6 0.000000129 -0.000000144 -0.000000120 14 6 0.000000861 -0.000001136 -0.000001132 15 6 0.000002381 -0.000001040 -0.000001332 16 6 0.000000415 -0.000001636 -0.000001177 17 6 -0.000000568 -0.000002694 -0.000001774 18 6 -0.000000153 -0.000001468 -0.000001079 19 6 -0.000000338 0.000001055 0.000000801 20 6 -0.000000219 -0.000000863 -0.000000554 21 6 -0.000001008 -0.000001285 -0.000000629 22 6 -0.000001042 -0.000000704 -0.000000218 23 6 -0.000000233 0.000000408 0.000000380 24 6 0.000000580 0.000000871 0.000000534 25 6 0.000000569 0.000000237 0.000000002 26 6 0.000000669 0.000000330 0.000000067 27 6 0.000001360 0.000001433 0.000000699 28 6 0.000001751 0.000001838 0.000000828 29 6 0.000001443 0.000001108 0.000000473 30 6 0.000000729 0.000000025 -0.000000163 31 6 0.000000427 -0.000000378 -0.000000389 32 1 -0.000003031 0.000002938 0.000002844 33 1 -0.000002111 0.000000911 0.000001091 34 1 0.000000525 0.000000470 0.000000245 35 1 0.000000466 -0.000001892 -0.000001450 36 1 -0.000000921 -0.000003305 -0.000002134 37 1 -0.000001629 -0.000002145 -0.000001145 38 1 -0.000001672 -0.000001042 -0.000000342 39 1 0.000001128 0.000001750 0.000000957 40 1 0.000001198 0.000000627 0.000000127 41 1 0.000001631 0.000001978 0.000001016 42 1 0.000001746 0.000001463 0.000000610 43 1 0.000000478 -0.000000549 -0.000000510 44 1 -0.000001770 -0.000000963 -0.000000261 45 1 -0.000001734 -0.000000708 -0.000000074 46 1 0.000002820 -0.000000310 -0.000000904 47 1 0.000002851 -0.000001766 -0.000001972 48 1 0.000002777 -0.000000756 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000029 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 15 101 DE= -1.14D-11 DEPred=-7.65D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00250 0.00282 0.00324 0.00438 0.00859 Eigenvalues --- 0.01010 0.01213 0.01355 0.01494 0.01629 Eigenvalues --- 0.01826 0.01911 0.02059 0.02068 0.02092 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02183 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02439 Eigenvalues --- 0.02488 0.02548 0.03233 0.03396 0.04525 Eigenvalues --- 0.04550 0.04783 0.05261 0.05497 0.05533 Eigenvalues --- 0.05662 0.06015 0.06388 0.06580 0.07161 Eigenvalues --- 0.07388 0.08234 0.09065 0.09364 0.12700 Eigenvalues --- 0.14852 0.15484 0.15843 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16114 0.16929 0.18361 Eigenvalues --- 0.19347 0.21045 0.21211 0.22027 0.22178 Eigenvalues --- 0.22923 0.22948 0.23294 0.23544 0.23818 Eigenvalues --- 0.24122 0.24413 0.24757 0.24972 0.24977 Eigenvalues --- 0.25013 0.25163 0.25415 0.25882 0.26976 Eigenvalues --- 0.28598 0.29006 0.29707 0.30386 0.31569 Eigenvalues --- 0.32515 0.32737 0.33476 0.34430 0.34496 Eigenvalues --- 0.34652 0.34735 0.34901 0.35270 0.35342 Eigenvalues --- 0.35361 0.35391 0.35408 0.35440 0.35454 Eigenvalues --- 0.35677 0.35904 0.35987 0.36100 0.36511 Eigenvalues --- 0.39363 0.41149 0.41462 0.41863 0.42320 Eigenvalues --- 0.42940 0.44120 0.45391 0.46265 0.46537 Eigenvalues --- 0.46742 0.46923 0.47053 0.47256 0.47756 Eigenvalues --- 0.47873 0.48000 0.48679 0.51105 0.51742 Eigenvalues --- 0.52651 0.53214 0.54319 0.55576 0.58974 Eigenvalues --- 0.63881 0.64922 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.43969634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50276204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 -0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.028581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972881 6.691883 2 9 0 -2.042499 10.785557 2.824371 3 9 0 2.437552 9.519132 0.032417 4 8 0 1.047521 8.397421 4.476814 5 7 0 1.088616 11.135374 5.110544 6 7 0 2.078639 10.843445 5.978903 7 7 0 2.756067 12.416606 4.498238 8 7 0 -0.525811 7.362377 6.471547 9 7 0 3.815709 4.289776 11.927154 10 6 0 3.051727 11.639088 5.571742 11 6 0 1.512245 12.064729 4.232925 12 6 0 -0.149026 10.399698 5.133795 13 6 0 -0.089736 9.166105 4.189698 14 6 0 -1.387742 8.311803 4.361174 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866025 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885717 7.039711 7.759745 19 6 0 3.020136 4.760553 11.221762 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086658 6.433752 10.050952 22 6 0 0.860681 5.874085 10.893468 23 6 0 2.039618 5.337500 10.355803 24 6 0 2.257467 5.370850 8.971705 25 6 0 1.301103 5.929659 8.137432 26 6 0 0.045825 9.650212 2.755025 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829055 0.722525 29 6 0 0.361937 10.624953 0.121475 30 6 0 -0.782145 10.938181 0.849593 31 6 0 -0.919450 10.450143 2.139858 32 1 0 4.009162 11.663272 6.073729 33 1 0 0.888024 12.447569 3.438014 34 1 0 0.883794 7.976148 5.342363 35 1 0 -2.247599 8.940689 4.114306 36 1 0 -2.738618 7.099963 8.970157 37 1 0 -0.983362 6.870272 10.480064 38 1 0 0.701963 5.856548 11.966864 39 1 0 3.172420 4.956767 8.560389 40 1 0 1.461724 5.952142 7.064903 41 1 0 1.964085 8.734169 2.460244 42 1 0 0.507697 10.988522 -0.889982 43 1 0 -1.569452 11.556199 0.430759 44 1 0 -0.968703 11.062318 4.851984 45 1 0 -0.299199 10.072555 6.164125 46 1 0 -0.480907 6.483540 3.640648 47 1 0 -2.257151 6.472972 3.592359 48 1 0 -1.339877 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402644 3.892665 5.497203 2.810638 0.000000 6 N 5.873970 5.190203 6.102731 3.050002 1.348857 7 N 7.592663 5.337452 5.332951 4.367315 2.190175 8 N 2.554329 5.226892 7.409150 2.743291 4.323680 9 N 9.347558 12.624358 13.066379 8.946685 10.038198 10 C 7.160619 5.850445 5.962847 3.965365 2.078518 11 C 6.566331 4.031937 4.998052 3.704673 1.346617 12 C 4.052662 3.011241 5.787041 2.423316 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901580 2.439509 3.829681 15 C 3.745288 3.807808 5.654883 2.936641 5.020582 16 C 1.737581 4.194408 7.176416 2.928044 4.234381 17 C 1.716066 6.288845 9.528509 4.955542 5.850752 18 C 2.542776 6.302969 8.769450 4.044554 5.262196 19 C 8.187576 11.508567 12.173123 7.912795 9.039695 20 C 3.981365 7.578751 9.445944 4.705143 5.949929 21 C 4.703010 8.659503 10.782498 6.017755 6.920560 22 C 6.077383 9.882375 11.564399 6.897505 7.821465 23 C 6.762400 10.152215 11.145255 6.701484 7.876071 24 C 6.290490 9.251945 9.856549 5.552310 7.035945 25 C 4.973135 7.936501 8.936840 4.422022 6.025501 26 C 5.250413 2.378007 3.626311 2.353176 2.973480 27 C 6.422952 3.628575 2.350430 2.641042 3.578218 28 C 7.600882 4.085240 1.343368 4.027731 4.584563 29 C 7.841016 3.621154 2.353497 4.939727 5.067485 30 C 6.915768 2.347666 3.612191 4.791646 4.657718 31 C 5.583107 1.357314 4.071554 3.680218 3.650595 32 H 7.942144 6.924688 6.600359 4.689055 3.120255 33 H 6.760066 3.424442 4.751302 4.184285 2.135287 34 H 4.108086 4.774543 5.743735 0.976449 3.174335 35 H 2.853263 2.260429 6.240758 3.359221 4.115758 36 H 2.453349 7.199922 10.607937 6.017340 6.769703 37 H 4.429220 8.663767 11.308070 6.518871 7.163514 38 H 6.780964 10.743016 12.603882 7.916836 8.661676 39 H 7.116278 9.699076 9.699563 5.747076 7.376914 40 H 4.908823 7.322813 7.945535 3.584572 5.551992 41 H 6.564433 4.515917 2.595127 2.240546 3.681891 42 H 8.880134 4.510113 2.595046 5.983955 6.030369 43 H 7.353757 2.558719 4.512693 5.761683 5.398408 44 H 4.128076 2.311027 6.100182 3.362675 2.074790 45 H 3.458545 3.834244 6.737502 2.732535 2.040991 46 H 4.225564 4.648896 5.545408 2.588089 5.124798 47 H 3.521807 4.385690 6.632686 3.925127 5.936079 48 H 4.644691 3.483509 4.930925 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375351 6.341128 0.000000 9 N 9.019406 11.061509 7.619273 0.000000 10 C 1.321260 1.358072 5.647892 9.746144 0.000000 11 C 2.204717 1.319584 5.592604 11.178417 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273618 4.331229 2.941162 9.944813 4.230187 14 C 4.587162 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820096 3.160437 10.332962 6.692417 16 C 4.670918 6.373356 1.303110 8.881513 5.928010 17 C 5.933961 7.965182 2.304645 7.761420 7.254163 18 C 5.140740 7.267119 1.375900 6.858050 6.437787 19 C 8.085516 10.192676 6.473621 1.162818 8.901571 20 C 5.499927 7.730927 2.454549 5.391183 6.706118 21 C 6.380869 8.643394 3.723888 4.831690 7.550385 22 C 7.094428 9.343234 4.867315 3.508665 8.145963 23 C 7.033791 9.216187 5.076317 2.592560 7.976316 24 C 6.240044 8.360813 4.238350 3.511626 7.175055 25 C 5.423016 7.578993 2.857528 4.834713 6.499618 26 C 3.993686 4.247015 4.401533 11.272721 4.574382 27 C 4.331002 4.251176 5.169163 11.432371 4.625705 28 C 5.405810 4.795038 6.524592 12.744362 5.455664 29 C 6.107722 5.300749 7.194159 13.836078 6.161887 30 C 5.873915 5.293137 6.667717 13.713275 6.122788 31 C 4.886869 4.789401 5.334115 12.496520 5.381604 32 H 2.099530 2.149401 6.262742 9.416393 1.081321 33 H 3.232165 2.148167 6.087727 12.132041 3.144527 34 H 3.170841 4.892404 1.907553 8.095982 4.262591 35 H 5.080703 6.104595 3.318465 10.928645 6.122772 36 H 6.794647 8.857557 3.347899 7.720115 8.104381 37 H 6.739615 8.973705 4.064447 5.637740 7.944506 38 H 7.913284 10.150571 5.828676 3.485938 8.936261 39 H 6.520231 8.504329 4.881304 3.491963 7.321202 40 H 5.048250 7.074771 2.508212 5.652096 6.090894 41 H 4.104038 4.282639 4.916497 10.620900 4.393511 42 H 7.047730 6.010617 8.270984 14.835603 6.974898 43 H 6.678210 5.999567 7.427547 14.627644 6.913167 44 H 3.256401 3.979089 4.063090 10.900273 4.124873 45 H 2.506530 4.195760 2.736956 9.142510 3.746151 46 H 5.570233 6.812836 2.964517 9.588519 6.541277 47 H 6.602705 7.828139 3.475386 10.541099 7.667523 48 H 6.034203 6.809735 4.161730 11.278816 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730103 4.783756 3.914677 4.694585 18 C 6.590864 4.327567 4.230884 3.663404 4.349268 19 C 10.220986 8.882954 8.861722 8.894292 9.233808 20 C 7.277384 5.294026 5.231029 4.918120 5.468140 21 C 8.253111 6.317519 6.466844 6.131352 6.768051 22 C 9.116548 7.394221 7.528693 7.325895 7.875917 23 C 9.111716 7.595088 7.563942 7.518567 7.907950 24 C 8.235254 6.768313 6.540712 6.572195 6.834927 25 C 7.275221 5.577271 5.290900 5.211969 5.527415 26 C 3.188176 2.501648 1.520204 2.534989 3.004008 27 C 3.525725 3.553687 2.528182 3.633131 3.692251 28 C 4.165969 4.686673 3.803838 4.786863 4.705517 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426715 4.675318 31 C 3.591790 3.091886 2.557151 3.118660 3.631000 32 H 3.127989 4.446416 5.156198 6.579647 7.535391 33 H 1.080788 2.853931 3.505573 4.809978 5.814143 34 H 4.282791 2.642690 1.921561 2.497053 3.079460 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684357 5.842800 4.953398 5.700135 37 H 8.499246 6.460305 6.755599 6.299393 7.056411 38 H 9.950472 8.249559 8.489068 8.260852 8.862822 39 H 8.485650 7.238718 6.889349 7.048741 7.169149 40 H 6.736941 5.109250 4.582946 4.582314 4.738387 41 H 3.799893 3.793033 2.719514 3.876425 3.841877 42 H 5.330246 6.088013 5.429666 6.191296 6.119748 43 H 4.920562 5.047144 4.693797 5.099734 5.388937 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955932 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219634 6.713636 27 C 4.871668 7.220424 6.527388 10.446379 7.324446 28 C 6.132548 8.521005 7.886760 11.780869 8.709601 29 C 6.577332 8.975925 8.529582 12.832520 9.505161 30 C 5.863233 8.196123 7.934671 12.657105 9.049310 31 C 4.511316 6.823775 6.573835 11.418088 7.715333 32 H 6.709680 7.846633 6.941168 8.667638 6.993561 33 H 5.682928 7.575826 7.146218 11.145530 7.982339 34 H 2.442892 4.162618 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631217 2.672937 3.409227 40 H 3.761995 4.024121 2.678823 4.596521 2.151273 41 H 4.893188 7.120241 6.251182 9.678278 6.859640 42 H 7.645711 10.047737 9.610020 13.848981 10.578390 43 H 6.506572 8.755407 8.635982 13.553260 9.826389 44 H 3.375478 5.095163 4.964204 9.808014 6.071043 45 H 2.547182 3.860297 3.476802 8.050779 4.410016 46 H 2.756531 4.804553 4.176141 8.526387 5.058104 47 H 2.705172 4.535833 4.423701 9.433447 5.598734 48 H 3.435112 5.728533 5.400641 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008739 8.963622 7.864567 6.662473 27 C 8.640952 9.537850 9.292105 8.082238 7.010785 28 C 10.027328 10.922807 10.652760 9.422818 8.377757 29 C 10.787119 11.783689 11.641016 10.465429 9.337205 30 C 10.268330 11.367646 11.388503 10.305490 9.085033 31 C 8.911249 10.036675 10.119138 9.086592 7.831764 32 H 7.742217 8.164405 7.888641 7.145718 6.668341 33 H 8.991493 9.939579 9.986744 9.087192 8.046012 34 H 5.048918 5.935820 5.782125 4.674043 3.489222 35 H 6.796923 8.063653 8.385671 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595517 7.334651 6.366733 42 H 11.866054 12.850360 12.678664 11.483589 10.378622 43 H 10.999376 12.151553 12.255779 11.218361 9.964479 44 H 7.016473 8.170920 8.492088 7.731305 6.503105 45 H 5.328554 6.429553 6.742476 6.043598 4.859886 46 H 6.422610 7.400993 7.263592 6.095650 4.868615 47 H 6.813663 7.961516 8.092941 7.108714 5.797763 48 H 7.822461 8.914998 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547453 5.460633 6.260298 7.057597 7.125586 33 H 3.000162 3.427923 3.797839 3.820749 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591884 10.016895 9.192566 37 H 8.274268 9.082179 10.454845 11.099902 10.456306 38 H 9.984007 10.556228 11.941825 12.773667 12.313379 39 H 8.093595 8.125624 9.411441 10.547152 10.529591 40 H 5.852823 6.089148 7.434664 8.441320 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103759 5.406181 46 H 3.330104 3.688414 4.793542 5.499661 5.265412 47 H 4.012441 4.753058 5.687580 6.012122 5.443942 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888528 4.860058 0.000000 35 H 2.817956 7.099215 4.752653 3.499155 0.000000 36 H 7.822152 8.645555 8.506117 5.201006 5.216192 37 H 9.076265 8.204507 9.175989 5.577204 6.812326 38 H 10.968142 8.909807 10.780420 6.957714 8.937254 39 H 9.388493 7.201446 9.357847 4.970932 8.063243 40 H 7.082236 6.331577 7.461502 2.719880 5.603259 41 H 3.370755 5.081265 3.987892 3.169895 4.529554 42 H 3.392128 7.823606 4.583123 6.932386 6.068622 43 H 2.137027 7.935711 3.984634 6.554314 4.568293 44 H 2.780793 5.160712 2.713976 3.632721 2.584773 45 H 4.089255 4.593530 3.805505 2.543558 3.046169 46 H 4.263640 7.273942 6.122472 2.643128 3.063190 47 H 4.440393 8.506650 6.753647 3.897126 2.522329 48 H 3.087821 7.768080 5.614740 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745231 10.012467 7.276030 5.403233 42 H 11.085207 12.184465 13.844616 11.523556 9.463376 43 H 9.702903 11.103600 13.066257 11.494727 9.198116 44 H 5.982659 7.017745 8.972886 8.257053 6.076008 45 H 4.760346 5.417566 7.242156 6.630649 4.570564 46 H 5.820731 6.868743 8.433160 6.315195 3.972622 47 H 5.435590 7.015758 8.903296 7.514017 5.114671 48 H 6.733539 8.114915 9.912832 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526567 6.465200 6.100835 4.761353 4.391126 47 H 4.920725 6.937288 6.025599 4.930400 4.837826 48 H 3.563346 5.200211 4.599523 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922282518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378542747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000016 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000191 -0.000003025 -0.000002124 2 9 -0.000000306 -0.000001465 -0.000000967 3 9 0.000002409 0.000002900 0.000001477 4 8 0.000000697 0.000000837 0.000000360 5 7 -0.000001929 0.000000742 0.000000950 6 7 -0.000002239 0.000001281 0.000001587 7 7 -0.000002785 0.000002220 0.000002290 8 7 0.000000355 -0.000000973 -0.000000800 9 7 -0.000000313 0.000001544 0.000001232 10 6 -0.000002684 0.000002283 0.000002223 11 6 -0.000002169 0.000001298 0.000001400 12 6 -0.000001398 -0.000000358 0.000000103 13 6 0.000000293 -0.000000090 -0.000000139 14 6 0.000000779 -0.000001275 -0.000001048 15 6 0.000002421 -0.000000996 -0.000001316 16 6 0.000000252 -0.000001576 -0.000001301 17 6 -0.000000548 -0.000002613 -0.000001782 18 6 -0.000000151 -0.000001528 -0.000000973 19 6 -0.000000505 0.000001208 0.000000645 20 6 -0.000000162 -0.000000840 -0.000000555 21 6 -0.000000980 -0.000001326 -0.000000633 22 6 -0.000000884 -0.000000743 -0.000000287 23 6 -0.000000217 0.000000366 0.000000407 24 6 0.000000510 0.000000862 0.000000663 25 6 0.000000640 0.000000227 0.000000069 26 6 0.000000674 0.000000332 0.000000058 27 6 0.000001381 0.000001438 0.000000670 28 6 0.000001779 0.000001788 0.000000874 29 6 0.000001422 0.000001144 0.000000457 30 6 0.000000744 0.000000019 -0.000000179 31 6 0.000000368 -0.000000365 -0.000000332 32 1 -0.000003007 0.000002948 0.000002861 33 1 -0.000002071 0.000000859 0.000001168 34 1 0.000000522 0.000000472 0.000000248 35 1 0.000000463 -0.000001892 -0.000001461 36 1 -0.000000902 -0.000003294 -0.000002130 37 1 -0.000001632 -0.000002127 -0.000001134 38 1 -0.000001678 -0.000001022 -0.000000370 39 1 0.000001080 0.000001739 0.000000956 40 1 0.000001177 0.000000600 0.000000132 41 1 0.000001621 0.000001991 0.000001026 42 1 0.000001743 0.000001461 0.000000613 43 1 0.000000476 -0.000000558 -0.000000518 44 1 -0.000001759 -0.000000972 -0.000000252 45 1 -0.000001720 -0.000000661 -0.000000026 46 1 0.000002792 -0.000000308 -0.000000918 47 1 0.000002846 -0.000001782 -0.000001988 48 1 0.000002784 -0.000000769 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001411 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 0.000000040 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 15 102 DE= 2.41D-11 DEPred=-6.03D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00220 0.00286 0.00320 0.00456 0.00860 Eigenvalues --- 0.01013 0.01199 0.01356 0.01520 0.01629 Eigenvalues --- 0.01827 0.01912 0.02059 0.02068 0.02098 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02231 0.02238 0.02244 0.02266 0.02439 Eigenvalues --- 0.02488 0.02548 0.03235 0.03397 0.04535 Eigenvalues --- 0.04573 0.04782 0.05262 0.05499 0.05536 Eigenvalues --- 0.05662 0.06010 0.06421 0.06588 0.07161 Eigenvalues --- 0.07396 0.08236 0.09072 0.09365 0.12705 Eigenvalues --- 0.14844 0.15490 0.15847 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16044 0.16116 0.16908 0.18372 Eigenvalues --- 0.19346 0.21035 0.21222 0.22027 0.22181 Eigenvalues --- 0.22902 0.22949 0.23309 0.23540 0.23821 Eigenvalues --- 0.24126 0.24422 0.24756 0.24971 0.24977 Eigenvalues --- 0.25013 0.25164 0.25410 0.25883 0.26969 Eigenvalues --- 0.28588 0.29016 0.29702 0.30394 0.31596 Eigenvalues --- 0.32526 0.32766 0.33480 0.34433 0.34496 Eigenvalues --- 0.34656 0.34735 0.34902 0.35270 0.35344 Eigenvalues --- 0.35361 0.35390 0.35407 0.35439 0.35455 Eigenvalues --- 0.35677 0.35904 0.35987 0.36111 0.36521 Eigenvalues --- 0.39375 0.41213 0.41414 0.41898 0.42320 Eigenvalues --- 0.42939 0.44117 0.45391 0.46218 0.46527 Eigenvalues --- 0.46745 0.46922 0.47054 0.47266 0.47752 Eigenvalues --- 0.47869 0.48010 0.48687 0.51135 0.51693 Eigenvalues --- 0.52660 0.53244 0.54324 0.55593 0.58993 Eigenvalues --- 0.63887 0.64997 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.77425784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20367653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13319 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09088 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00004 -0.00004 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00004 -0.00004 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00004 -0.00004 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.080708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996287 7.972928 6.691898 2 9 0 -2.042503 10.785540 2.824362 3 9 0 2.437569 9.519142 0.032428 4 8 0 1.047528 8.397429 4.476822 5 7 0 1.088600 11.135389 5.110539 6 7 0 2.078630 10.843472 5.978894 7 7 0 2.756033 12.416644 4.498230 8 7 0 -0.525810 7.362366 6.471545 9 7 0 3.815692 4.289722 11.927141 10 6 0 3.051707 11.639128 5.571731 11 6 0 1.512215 12.064751 4.232920 12 6 0 -0.149033 10.399699 5.133794 13 6 0 -0.089732 9.166105 4.189699 14 6 0 -1.387735 8.311796 4.361173 15 6 0 -1.367136 7.088599 3.437488 16 6 0 -1.515314 7.866027 5.789414 17 6 0 -2.201008 7.294514 8.052842 18 6 0 -0.885712 7.039722 7.759750 19 6 0 3.020123 4.760511 11.221752 20 6 0 0.115654 6.462881 8.663408 21 6 0 -0.086644 6.433768 10.050957 22 6 0 0.860690 5.874088 10.893468 23 6 0 2.039611 5.337472 10.355798 24 6 0 2.257447 5.370803 8.971697 25 6 0 1.301088 5.929626 8.137428 26 6 0 0.045830 9.650210 2.755026 27 6 0 1.187297 9.343380 2.014964 28 6 0 1.327457 9.829057 0.722531 29 6 0 0.361945 10.624948 0.121475 30 6 0 -0.782142 10.938169 0.849588 31 6 0 -0.919448 10.450132 2.139854 32 1 0 4.009143 11.663323 6.073714 33 1 0 0.887986 12.447584 3.438011 34 1 0 0.883798 7.976149 5.342366 35 1 0 -2.247594 8.940675 4.114298 36 1 0 -2.738599 7.100030 8.970180 37 1 0 -0.983334 6.870312 10.480072 38 1 0 0.701982 5.856565 11.966866 39 1 0 3.172386 4.956695 8.560376 40 1 0 1.461699 5.952095 7.064897 41 1 0 1.964098 8.734180 2.460255 42 1 0 0.507706 10.988515 -0.889982 43 1 0 -1.569452 11.556179 0.430749 44 1 0 -0.968718 11.062310 4.851983 45 1 0 -0.299200 10.072558 6.164125 46 1 0 -0.480886 6.483532 3.640664 47 1 0 -2.257130 6.472957 3.592362 48 1 0 -1.339851 7.401338 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876303 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402607 3.892660 5.497198 2.810643 0.000000 6 N 5.873941 5.190199 6.102717 3.050004 1.348857 7 N 7.592626 5.337441 5.332947 4.367326 2.190175 8 N 2.554329 5.226895 7.409152 2.743296 4.323698 9 N 9.347558 12.624369 13.066379 8.946689 10.038240 10 C 7.160588 5.850437 5.962834 3.965372 2.078518 11 C 6.566291 4.031927 4.998054 3.704683 1.346617 12 C 4.052624 3.011242 5.787040 2.423315 1.439971 13 C 4.016557 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901582 2.439510 3.829682 15 C 3.745310 3.807810 5.654888 2.936639 5.020583 16 C 1.737580 4.194404 7.176417 2.928044 4.234379 17 C 1.716066 6.288831 9.528505 4.955535 5.850726 18 C 2.542776 6.302966 8.769449 4.044552 5.262197 19 C 8.187575 11.508576 12.173123 7.912799 9.039734 20 C 3.981366 7.578752 9.445944 4.705143 5.949944 21 C 4.703011 8.659502 10.782491 6.017748 6.920561 22 C 6.077384 9.882377 11.564392 6.897500 7.821477 23 C 6.762400 10.152223 11.145255 6.701487 7.876104 24 C 6.290490 9.251956 9.856557 5.552322 7.035994 25 C 4.973135 7.936509 8.936848 4.422034 6.025544 26 C 5.250401 2.378007 3.626311 2.353176 2.973477 27 C 6.422945 3.628575 2.350430 2.641042 3.578214 28 C 7.600876 4.085240 1.343368 4.027731 4.584557 29 C 7.841007 3.621154 2.353497 4.939728 5.067478 30 C 6.915755 2.347666 3.612191 4.791646 4.657711 31 C 5.583091 1.357314 4.071554 3.680218 3.650590 32 H 7.942116 6.924681 6.600341 4.689061 3.120255 33 H 6.760022 3.424429 4.751313 4.184297 2.135287 34 H 4.108077 4.774543 5.743734 0.976449 3.174349 35 H 2.853261 2.260426 6.240757 3.359221 4.115758 36 H 2.453349 7.199904 10.607933 6.017331 6.769669 37 H 4.429222 8.663761 11.308057 6.518858 7.163497 38 H 6.780964 10.743016 12.603871 7.916828 8.661679 39 H 7.116277 9.699091 9.699577 5.747094 7.376978 40 H 4.908821 7.322825 7.945551 3.584596 5.552050 41 H 6.564429 4.515917 2.595127 2.240546 3.681889 42 H 8.880126 4.510113 2.595046 5.983955 6.030362 43 H 7.353743 2.558719 4.512692 5.761683 5.398401 44 H 4.128026 2.311030 6.100186 3.362675 2.074789 45 H 3.458506 3.834249 6.737499 2.732532 2.040991 46 H 4.225584 4.648900 5.545420 2.588089 5.124802 47 H 3.521844 4.385689 6.632690 3.925127 5.936080 48 H 4.644712 3.483514 4.930927 3.323389 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375376 6.341151 0.000000 9 N 9.019460 11.061575 7.619272 0.000000 10 C 1.321260 1.358072 5.647919 9.746213 0.000000 11 C 2.204717 1.319584 5.592622 11.178467 2.084132 12 C 2.423553 3.593246 3.340200 9.959941 3.460160 13 C 3.273618 4.331232 2.941167 9.944821 4.230188 14 C 4.587166 5.834327 2.469413 10.024799 5.678488 15 C 5.694833 6.820100 3.160424 10.332939 6.692419 16 C 4.670922 6.373356 1.303110 8.881513 5.928014 17 C 5.933942 7.965158 2.304646 7.761420 7.254143 18 C 5.140747 7.267125 1.375900 6.858049 6.437797 19 C 8.085566 10.192736 6.473620 1.162818 8.901635 20 C 5.499951 7.730951 2.454549 5.391183 6.706147 21 C 6.380877 8.643401 3.723888 4.831690 7.550396 22 C 7.094448 9.343256 4.867315 3.508665 8.145988 23 C 7.033836 9.216238 5.076317 2.592560 7.976372 24 C 6.240109 8.360884 4.238349 3.511625 7.175132 25 C 5.423074 7.579052 2.857528 4.834712 6.499683 26 C 3.993679 4.247012 4.401536 11.272727 4.574375 27 C 4.330992 4.251175 5.169166 11.432374 4.625697 28 C 5.405798 4.795032 6.524595 12.744365 5.455651 29 C 6.107710 5.300737 7.194161 13.836083 6.161872 30 C 5.873905 5.293124 6.667719 13.713282 6.122775 31 C 4.886862 4.789391 5.334117 12.496528 5.381595 32 H 2.099530 2.149401 6.262771 9.416476 1.081321 33 H 3.232166 2.148167 6.087741 12.132085 3.144527 34 H 3.170857 4.892426 1.907556 8.095987 4.262611 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794619 8.857523 3.347899 7.720116 8.104352 37 H 6.739602 8.973690 4.064447 5.637739 7.944494 38 H 7.913293 10.150581 5.828676 3.485938 8.936274 39 H 6.520314 8.504424 4.881303 3.491962 7.321303 40 H 5.048324 7.074848 2.508211 5.652096 6.090978 41 H 4.104029 4.282644 4.916500 10.620901 4.393506 42 H 7.047716 6.010603 8.270986 14.835607 6.974881 43 H 6.678201 5.999551 7.427549 14.627652 6.913153 44 H 3.256401 3.979087 4.063095 10.900293 4.124873 45 H 2.506531 4.195760 2.736970 9.142531 3.746152 46 H 5.570235 6.812846 2.964499 9.588487 6.541284 47 H 6.602708 7.828142 3.475372 10.541073 7.667527 48 H 6.034200 6.809735 4.161718 11.278791 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952296 2.506307 1.501619 2.481513 17 C 7.150874 4.730076 4.783745 3.914677 4.694596 18 C 6.590865 4.327561 4.230881 3.663403 4.349265 19 C 10.221032 8.882974 8.861728 8.894289 9.233786 20 C 7.277401 5.294032 5.231030 4.918118 5.468129 21 C 8.253113 6.317514 6.466840 6.131350 6.768045 22 C 9.116562 7.394223 7.528692 7.325893 7.875906 23 C 9.111755 7.595105 7.563948 7.518565 7.907931 24 C 8.235310 6.768341 6.540725 6.572193 6.834903 25 C 7.275268 5.577295 5.290912 5.211967 5.527393 26 C 3.188175 2.501648 1.520204 2.534989 3.004011 27 C 3.525728 3.553686 2.528182 3.633133 3.692254 28 C 4.165968 4.686672 3.803838 4.786864 4.705522 29 C 4.505567 5.043330 4.345421 5.136837 5.146983 30 C 4.240306 4.364081 3.843954 4.426715 4.675322 31 C 3.591783 3.091887 2.557151 3.118660 3.631003 32 H 3.127989 4.446416 5.156198 6.579651 7.535394 33 H 1.080788 2.853931 3.505577 4.809977 5.814146 34 H 4.282809 2.642695 1.921562 2.497050 3.079450 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072144 5.684323 5.842787 4.953398 5.700151 37 H 8.499228 6.460288 6.755589 6.299392 7.056412 38 H 9.950477 8.249556 8.489063 8.260850 8.862813 39 H 8.485724 7.238756 6.889367 7.048738 7.169119 40 H 6.737004 5.109285 4.582965 4.582311 4.738359 41 H 3.799901 3.793032 2.719514 3.876427 3.841881 42 H 5.330239 6.088012 5.429666 6.191297 6.119753 43 H 4.920550 5.047145 4.693797 5.099733 5.388941 44 H 2.746481 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180795 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218074 5.720986 10.219639 6.713637 27 C 4.871668 7.220418 6.527386 10.446382 7.324446 28 C 6.132548 8.521000 7.886759 11.780871 8.709600 29 C 6.577331 8.975918 8.529580 12.832524 9.505161 30 C 5.863231 8.196113 7.934668 12.657111 9.049311 31 C 4.511313 6.823764 6.573833 11.418095 7.715334 32 H 6.709687 7.846618 6.941182 8.667714 6.993594 33 H 5.682922 7.575795 7.146216 11.145570 7.982352 34 H 2.442890 4.162611 3.138758 7.033590 3.729523 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120238 6.251181 9.678278 6.859640 42 H 7.645710 10.047731 9.610018 13.848985 10.578390 43 H 6.506569 8.755396 8.635980 13.553267 9.826390 44 H 3.375465 5.095127 4.964193 9.808032 6.071044 45 H 2.547178 3.860266 3.476796 8.050798 4.410021 46 H 2.756530 4.804563 4.176135 8.526357 5.058087 47 H 2.705176 4.535856 4.423701 9.433423 5.598724 48 H 3.435113 5.728544 5.400638 10.196865 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008736 8.963626 7.864577 6.662482 27 C 8.640946 9.537845 9.292107 8.082248 7.010794 28 C 10.027322 10.922802 10.652762 9.422826 8.377766 29 C 10.787114 11.783686 11.641019 10.465438 9.337213 30 C 10.268326 11.367644 11.388508 10.305500 9.085041 31 C 8.911245 10.036675 10.119143 9.086602 7.831772 32 H 7.742233 8.164436 7.888707 7.145807 6.668415 33 H 8.991492 9.939589 9.986777 9.087240 8.046052 34 H 5.048912 5.935817 5.782129 4.674054 3.489234 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595518 7.334661 6.366742 42 H 11.866049 12.850357 12.678667 11.483597 10.378630 43 H 10.999373 12.151553 12.255784 11.218370 9.964487 44 H 7.016465 8.170919 8.492102 7.731328 6.503123 45 H 5.328549 6.429555 6.742492 6.043625 4.859911 46 H 6.422597 7.400974 7.263565 6.095617 4.868586 47 H 6.813662 7.961507 8.092921 7.108684 5.797736 48 H 7.822454 8.914986 8.895381 7.770267 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460622 6.260282 7.057579 7.125570 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272180 8.295801 9.591878 10.016886 9.192554 37 H 8.274258 9.082167 10.454833 11.099892 10.456298 38 H 9.984001 10.556219 11.941817 12.773660 12.313375 39 H 8.093610 8.125639 9.411456 10.547167 10.529605 40 H 5.852839 6.089165 7.434680 8.441334 8.278032 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330110 3.688423 4.793552 5.499671 5.265420 47 H 4.012443 4.753061 5.687584 6.012125 5.443943 48 H 2.666550 3.209199 3.973683 4.293694 3.897990 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888548 4.860074 0.000000 35 H 2.817954 7.099217 4.752645 3.499154 0.000000 36 H 7.822139 8.645530 8.506077 5.200998 5.216191 37 H 9.076257 8.204497 9.175970 5.577193 6.812330 38 H 10.968139 8.909826 10.780422 6.957707 8.937257 39 H 9.388508 7.201563 9.357913 4.970948 8.063244 40 H 7.082249 6.331670 7.461556 2.719903 5.603258 41 H 3.370755 5.081257 3.987906 3.169894 4.529553 42 H 3.392128 7.823586 4.583124 6.932385 6.068620 43 H 2.137027 7.935695 3.984624 6.554314 4.568290 44 H 2.780797 5.160711 2.713973 3.632724 2.584770 45 H 4.089258 4.593531 3.805503 2.543561 3.046177 46 H 4.263647 7.273948 6.122482 2.643115 3.063190 47 H 4.440394 8.506655 6.753647 3.897118 2.522328 48 H 3.087825 7.768077 5.614743 3.740201 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745218 10.012456 7.276046 5.403252 42 H 11.085198 12.184455 13.844610 11.523570 9.463389 43 H 9.702889 11.103593 13.066255 11.494741 9.198128 44 H 5.982615 7.017724 8.972881 8.257086 6.076036 45 H 4.760308 5.417547 7.242152 6.630685 4.570599 46 H 5.820745 6.868738 8.433143 6.315157 3.972585 47 H 5.435619 7.015768 8.903292 7.513978 5.114634 48 H 6.733553 8.114914 9.912822 8.025280 5.639138 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489109 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526575 6.465210 6.100842 4.761352 4.391124 47 H 4.920728 6.937290 6.025599 4.930396 4.837828 48 H 3.563345 5.200215 4.599529 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922194245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378454331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000021 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000397 -0.000003080 -0.000002118 2 9 -0.000000339 -0.000001421 -0.000000927 3 9 0.000002412 0.000002878 0.000001476 4 8 0.000000703 0.000000773 0.000000406 5 7 -0.000001864 0.000000597 0.000001109 6 7 -0.000002376 0.000001353 0.000001429 7 7 -0.000002589 0.000002268 0.000002213 8 7 0.000000423 -0.000000883 -0.000000671 9 7 -0.000000292 0.000001567 0.000001245 10 6 -0.000002717 0.000002254 0.000002315 11 6 -0.000002329 0.000001235 0.000001415 12 6 -0.000001328 -0.000000195 0.000000140 13 6 0.000000156 -0.000000159 -0.000000113 14 6 0.000000858 -0.000001130 -0.000001157 15 6 0.000002401 -0.000001063 -0.000001344 16 6 0.000000473 -0.000001639 -0.000001135 17 6 -0.000000461 -0.000002731 -0.000001765 18 6 -0.000000139 -0.000001465 -0.000001128 19 6 -0.000000254 0.000001008 0.000000875 20 6 -0.000000235 -0.000000860 -0.000000586 21 6 -0.000001036 -0.000001254 -0.000000695 22 6 -0.000001155 -0.000000653 -0.000000166 23 6 -0.000000238 0.000000415 0.000000368 24 6 0.000000582 0.000000890 0.000000387 25 6 0.000000492 0.000000263 -0.000000011 26 6 0.000000663 0.000000332 0.000000079 27 6 0.000001360 0.000001434 0.000000705 28 6 0.000001776 0.000001831 0.000000810 29 6 0.000001432 0.000001111 0.000000482 30 6 0.000000721 0.000000036 -0.000000171 31 6 0.000000430 -0.000000387 -0.000000398 32 1 -0.000002984 0.000002942 0.000002859 33 1 -0.000002067 0.000000887 0.000001136 34 1 0.000000533 0.000000479 0.000000235 35 1 0.000000457 -0.000001887 -0.000001449 36 1 -0.000000924 -0.000003307 -0.000002143 37 1 -0.000001621 -0.000002156 -0.000001151 38 1 -0.000001670 -0.000001051 -0.000000314 39 1 0.000001154 0.000001741 0.000000956 40 1 0.000001201 0.000000626 0.000000164 41 1 0.000001625 0.000001975 0.000001009 42 1 0.000001747 0.000001463 0.000000607 43 1 0.000000483 -0.000000550 -0.000000508 44 1 -0.000001759 -0.000000976 -0.000000258 45 1 -0.000001732 -0.000000695 -0.000000113 46 1 0.000002811 -0.000000301 -0.000000904 47 1 0.000002839 -0.000001767 -0.000001969 48 1 0.000002774 -0.000000748 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 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 15 103 DE= -3.82D-11 DEPred=-1.08D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00251 0.00284 0.00324 0.00437 0.00859 Eigenvalues --- 0.01011 0.01213 0.01357 0.01496 0.01629 Eigenvalues --- 0.01826 0.01912 0.02059 0.02068 0.02089 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02183 Eigenvalues --- 0.02197 0.02200 0.02209 0.02212 0.02218 Eigenvalues --- 0.02230 0.02238 0.02244 0.02265 0.02438 Eigenvalues --- 0.02488 0.02549 0.03233 0.03399 0.04527 Eigenvalues --- 0.04549 0.04783 0.05260 0.05497 0.05532 Eigenvalues --- 0.05661 0.06016 0.06386 0.06574 0.07170 Eigenvalues --- 0.07383 0.08235 0.09065 0.09361 0.12701 Eigenvalues --- 0.14868 0.15476 0.15842 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16013 0.16043 0.16114 0.16957 0.18364 Eigenvalues --- 0.19345 0.21019 0.21215 0.22026 0.22177 Eigenvalues --- 0.22919 0.22948 0.23295 0.23539 0.23819 Eigenvalues --- 0.24126 0.24421 0.24757 0.24975 0.24980 Eigenvalues --- 0.25013 0.25165 0.25418 0.25883 0.26989 Eigenvalues --- 0.28619 0.29003 0.29702 0.30385 0.31581 Eigenvalues --- 0.32512 0.32772 0.33481 0.34430 0.34496 Eigenvalues --- 0.34652 0.34738 0.34903 0.35268 0.35339 Eigenvalues --- 0.35360 0.35391 0.35407 0.35440 0.35453 Eigenvalues --- 0.35677 0.35904 0.35988 0.36104 0.36522 Eigenvalues --- 0.39356 0.41161 0.41479 0.41909 0.42320 Eigenvalues --- 0.42943 0.44140 0.45393 0.46255 0.46545 Eigenvalues --- 0.46744 0.46926 0.47054 0.47253 0.47748 Eigenvalues --- 0.47867 0.48005 0.48682 0.51147 0.51754 Eigenvalues --- 0.52656 0.53210 0.54334 0.55565 0.58976 Eigenvalues --- 0.63875 0.64915 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.74924547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50714066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13319 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09088 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00001 -0.00001 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00004 0.00004 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00004 0.00004 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00004 0.00004 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.139053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691883 2 9 0 -2.042499 10.785557 2.824371 3 9 0 2.437553 9.519134 0.032417 4 8 0 1.047521 8.397421 4.476814 5 7 0 1.088616 11.135374 5.110544 6 7 0 2.078640 10.843446 5.978902 7 7 0 2.756066 12.416608 4.498238 8 7 0 -0.525811 7.362377 6.471547 9 7 0 3.815708 4.289776 11.927154 10 6 0 3.051727 11.639090 5.571740 11 6 0 1.512244 12.064730 4.232925 12 6 0 -0.149025 10.399697 5.133796 13 6 0 -0.089735 9.166105 4.189698 14 6 0 -1.387741 8.311803 4.361174 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866024 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885717 7.039711 7.759745 19 6 0 3.020135 4.760553 11.221762 20 6 0 0.115653 6.462883 8.663407 21 6 0 -0.086657 6.433754 10.050953 22 6 0 0.860681 5.874087 10.893468 23 6 0 2.039618 5.337500 10.355804 24 6 0 2.257466 5.370847 8.971705 25 6 0 1.301102 5.929657 8.137432 26 6 0 0.045826 9.650212 2.755025 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829055 0.722526 29 6 0 0.361938 10.624954 0.121475 30 6 0 -0.782145 10.938182 0.849593 31 6 0 -0.919450 10.450143 2.139858 32 1 0 4.009162 11.663274 6.073726 33 1 0 0.888021 12.447569 3.438014 34 1 0 0.883794 7.976148 5.342363 35 1 0 -2.247599 8.940688 4.114306 36 1 0 -2.738618 7.099962 8.970157 37 1 0 -0.983361 6.870276 10.480064 38 1 0 0.701964 5.856551 11.966865 39 1 0 3.172418 4.956763 8.560389 40 1 0 1.461722 5.952139 7.064903 41 1 0 1.964086 8.734169 2.460244 42 1 0 0.507697 10.988523 -0.889982 43 1 0 -1.569452 11.556199 0.430759 44 1 0 -0.968703 11.062317 4.851985 45 1 0 -0.299198 10.072555 6.164125 46 1 0 -0.480907 6.483540 3.640648 47 1 0 -2.257151 6.472972 3.592359 48 1 0 -1.339877 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402644 3.892664 5.497202 2.810639 0.000000 6 N 5.873971 5.190202 6.102729 3.050002 1.348857 7 N 7.592663 5.337451 5.332950 4.367316 2.190175 8 N 2.554329 5.226892 7.409151 2.743291 4.323680 9 N 9.347557 12.624358 13.066379 8.946685 10.038199 10 C 7.160620 5.850444 5.962845 3.965365 2.078518 11 C 6.566331 4.031935 4.998052 3.704674 1.346617 12 C 4.052662 3.011241 5.787041 2.423316 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901581 2.439509 3.829680 15 C 3.745288 3.807808 5.654883 2.936641 5.020582 16 C 1.737581 4.194408 7.176416 2.928044 4.234381 17 C 1.716066 6.288845 9.528509 4.955543 5.850752 18 C 2.542776 6.302969 8.769450 4.044554 5.262197 19 C 8.187575 11.508567 12.173123 7.912796 9.039696 20 C 3.981365 7.578751 9.445944 4.705143 5.949930 21 C 4.703010 8.659503 10.782497 6.017754 6.920559 22 C 6.077383 9.882374 11.564399 6.897505 7.821465 23 C 6.762400 10.152215 11.145255 6.701484 7.876072 24 C 6.290490 9.251945 9.856550 5.552311 7.035947 25 C 4.973135 7.936501 8.936841 4.422023 6.025504 26 C 5.250413 2.378007 3.626311 2.353176 2.973480 27 C 6.422952 3.628575 2.350430 2.641042 3.578217 28 C 7.600883 4.085240 1.343368 4.027731 4.584562 29 C 7.841016 3.621154 2.353497 4.939727 5.067484 30 C 6.915768 2.347666 3.612191 4.791646 4.657717 31 C 5.583106 1.357314 4.071554 3.680218 3.650594 32 H 7.942144 6.924687 6.600357 4.689055 3.120255 33 H 6.760065 3.424441 4.751303 4.184286 2.135287 34 H 4.108086 4.774543 5.743735 0.976449 3.174335 35 H 2.853263 2.260429 6.240758 3.359221 4.115758 36 H 2.453349 7.199922 10.607937 6.017340 6.769703 37 H 4.429220 8.663765 11.308069 6.518869 7.163512 38 H 6.780964 10.743015 12.603881 7.916836 8.661675 39 H 7.116278 9.699077 9.699565 5.747077 7.376917 40 H 4.908822 7.322814 7.945537 3.584574 5.551996 41 H 6.564433 4.515917 2.595127 2.240546 3.681891 42 H 8.880135 4.510113 2.595046 5.983955 6.030368 43 H 7.353757 2.558719 4.512693 5.761683 5.398407 44 H 4.128075 2.311028 6.100182 3.362675 2.074789 45 H 3.458546 3.834244 6.737501 2.732535 2.040991 46 H 4.225564 4.648896 5.545409 2.588089 5.124798 47 H 3.521806 4.385689 6.632686 3.925127 5.936079 48 H 4.644691 3.483509 4.930926 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375352 6.341129 0.000000 9 N 9.019407 11.061512 7.619272 0.000000 10 C 1.321260 1.358072 5.647893 9.746146 0.000000 11 C 2.204717 1.319584 5.592604 11.178418 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273618 4.331229 2.941162 9.944813 4.230187 14 C 4.587162 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820096 3.160438 10.332962 6.692417 16 C 4.670919 6.373356 1.303110 8.881513 5.928010 17 C 5.933962 7.965183 2.304645 7.761420 7.254164 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085517 10.192678 6.473620 1.162818 8.901574 20 C 5.499928 7.730928 2.454549 5.391183 6.706120 21 C 6.380869 8.643394 3.723888 4.831690 7.550385 22 C 7.094428 9.343235 4.867315 3.508665 8.145964 23 C 7.033792 9.216189 5.076317 2.592560 7.976319 24 C 6.240047 8.360816 4.238350 3.511626 7.175059 25 C 5.423019 7.578997 2.857529 4.834713 6.499622 26 C 3.993685 4.247015 4.401533 11.272721 4.574381 27 C 4.331001 4.251175 5.169163 11.432371 4.625704 28 C 5.405809 4.795037 6.524593 12.744362 5.455662 29 C 6.107721 5.300747 7.194159 13.836079 6.161885 30 C 5.873914 5.293135 6.667717 13.713275 6.122787 31 C 4.886868 4.789400 5.334115 12.496520 5.381603 32 H 2.099530 2.149402 6.262743 9.416396 1.081321 33 H 3.232166 2.148167 6.087727 12.132042 3.144527 34 H 3.170841 4.892406 1.907553 8.095982 4.262592 35 H 5.080703 6.104595 3.318465 10.928645 6.122772 36 H 6.794649 8.857558 3.347899 7.720115 8.104382 37 H 6.739613 8.973703 4.064446 5.637740 7.944505 38 H 7.913284 10.150570 5.828675 3.485938 8.936261 39 H 6.520235 8.504335 4.881305 3.491963 7.321207 40 H 5.048254 7.074776 2.508213 5.652096 6.090900 41 H 4.104037 4.282640 4.916498 10.620901 4.393510 42 H 7.047728 6.010615 8.270984 14.835603 6.974896 43 H 6.678209 5.999565 7.427547 14.627644 6.913165 44 H 3.256401 3.979088 4.063089 10.900272 4.124873 45 H 2.506530 4.195760 2.736956 9.142510 3.746151 46 H 5.570233 6.812837 2.964517 9.588519 6.541278 47 H 6.602705 7.828139 3.475386 10.541099 7.667523 48 H 6.034202 6.809735 4.161730 11.278816 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730103 4.783756 3.914677 4.694585 18 C 6.590865 4.327567 4.230884 3.663404 4.349268 19 C 10.220988 8.882953 8.861722 8.894292 9.233808 20 C 7.277385 5.294026 5.231029 4.918120 5.468140 21 C 8.253110 6.317518 6.466843 6.131351 6.768051 22 C 9.116547 7.394220 7.528693 7.325895 7.875917 23 C 9.111718 7.595088 7.563942 7.518567 7.907950 24 C 8.235257 6.768314 6.540713 6.572196 6.834927 25 C 7.275224 5.577272 5.290901 5.211969 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004008 27 C 3.525725 3.553687 2.528182 3.633131 3.692251 28 C 4.165968 4.686673 3.803838 4.786863 4.705518 29 C 4.505572 5.043330 4.345421 5.136837 5.146978 30 C 4.240314 4.364080 3.843954 4.426715 4.675318 31 C 3.591789 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156198 6.579647 7.535391 33 H 1.080788 2.853931 3.505573 4.809978 5.814143 34 H 4.282792 2.642690 1.921561 2.497053 3.079460 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072182 5.684357 5.842801 4.953398 5.700135 37 H 8.499244 6.460303 6.755598 6.299392 7.056411 38 H 9.950471 8.249557 8.489067 8.260851 8.862822 39 H 8.485654 7.238720 6.889350 7.048741 7.169149 40 H 6.736945 5.109252 4.582947 4.582315 4.738387 41 H 3.799894 3.793033 2.719514 3.876425 3.841878 42 H 5.330245 6.088012 5.429666 6.191297 6.119749 43 H 4.920560 5.047144 4.693797 5.099734 5.388937 44 H 2.746482 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955932 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219634 6.713636 27 C 4.871668 7.220424 6.527388 10.446379 7.324446 28 C 6.132548 8.521005 7.886760 11.780869 8.709601 29 C 6.577332 8.975925 8.529582 12.832521 9.505161 30 C 5.863233 8.196123 7.934671 12.657105 9.049310 31 C 4.511316 6.823775 6.573835 11.418088 7.715333 32 H 6.709681 7.846635 6.941170 8.667641 6.993563 33 H 5.682928 7.575825 7.146219 11.145531 7.982340 34 H 2.442893 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678278 6.859641 42 H 7.645711 10.047737 9.610020 13.848982 10.578390 43 H 6.506572 8.755406 8.635982 13.553260 9.826389 44 H 3.375477 5.095162 4.964204 9.808013 6.071042 45 H 2.547182 3.860297 3.476802 8.050778 4.410016 46 H 2.756531 4.804553 4.176142 8.526387 5.058104 47 H 2.705172 4.535833 4.423701 9.433447 5.598734 48 H 3.435112 5.728533 5.400642 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864568 6.662474 27 C 8.640951 9.537850 9.292105 8.082240 7.010786 28 C 10.027328 10.922807 10.652760 9.422819 8.377759 29 C 10.787118 11.783689 11.641016 10.465431 9.337206 30 C 10.268329 11.367645 11.388504 10.305491 9.085034 31 C 8.911248 10.036675 10.119138 9.086593 7.831765 32 H 7.742218 8.164406 7.888644 7.145722 6.668346 33 H 8.991492 9.939578 9.986745 9.087195 8.046014 34 H 5.048918 5.935820 5.782125 4.674044 3.489224 35 H 6.796923 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595518 7.334653 6.366734 42 H 11.866053 12.850360 12.678664 11.483590 10.378623 43 H 10.999375 12.151552 12.255779 11.218362 9.964480 44 H 7.016471 8.170918 8.492087 7.731306 6.503105 45 H 5.328552 6.429552 6.742475 6.043599 4.859887 46 H 6.422610 7.400993 7.263592 6.095650 4.868615 47 H 6.813664 7.961516 8.092941 7.108714 5.797762 48 H 7.822461 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460632 6.260296 7.057595 7.125584 33 H 3.000162 3.427924 3.797840 3.820749 3.430398 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192566 37 H 8.274267 9.082178 10.454844 11.099901 10.456305 38 H 9.984006 10.556227 11.941825 12.773666 12.313378 39 H 8.093596 8.125625 9.411443 10.547154 10.529592 40 H 5.852825 6.089150 7.434666 8.441322 8.278022 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406182 46 H 3.330104 3.688415 4.793543 5.499661 5.265412 47 H 4.012441 4.753059 5.687581 6.012122 5.443942 48 H 2.666549 3.209199 3.973681 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421699 0.000000 33 H 2.990296 4.159761 0.000000 34 H 4.430393 4.888529 4.860059 0.000000 35 H 2.817956 7.099215 4.752652 3.499155 0.000000 36 H 7.822152 8.645557 8.506117 5.201006 5.216192 37 H 9.076264 8.204506 9.175987 5.577203 6.812326 38 H 10.968141 8.909807 10.780419 6.957713 8.937254 39 H 9.388494 7.201453 9.357851 4.970933 8.063244 40 H 7.082238 6.331583 7.461506 2.719882 5.603259 41 H 3.370755 5.081264 3.987893 3.169895 4.529554 42 H 3.392128 7.823604 4.583123 6.932386 6.068623 43 H 2.137027 7.935709 3.984633 6.554315 4.568293 44 H 2.780793 5.160712 2.713975 3.632721 2.584773 45 H 4.089256 4.593530 3.805505 2.543558 3.046169 46 H 4.263641 7.273942 6.122473 2.643128 3.063190 47 H 4.440393 8.506650 6.753647 3.897126 2.522329 48 H 3.087821 7.768080 5.614740 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195427 8.745230 10.012466 7.276032 5.403235 42 H 11.085207 12.184464 13.844615 11.523557 9.463378 43 H 9.702902 11.103599 13.066256 11.494728 9.198118 44 H 5.982658 7.017742 8.972884 8.257054 6.076010 45 H 4.760346 5.417564 7.242154 6.630650 4.570566 46 H 5.820731 6.868744 8.433160 6.315195 3.972621 47 H 5.435590 7.015759 8.903296 7.514016 5.114670 48 H 6.733539 8.114915 9.912832 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526567 6.465200 6.100835 4.761353 4.391126 47 H 4.920725 6.937288 6.025599 4.930400 4.837826 48 H 3.563347 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922228850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378489069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000003051 -0.000002133 2 9 -0.000000303 -0.000001468 -0.000000967 3 9 0.000002402 0.000002904 0.000001480 4 8 0.000000705 0.000000852 0.000000333 5 7 -0.000002131 0.000000782 0.000000815 6 7 -0.000002117 0.000001239 0.000001736 7 7 -0.000002927 0.000002128 0.000002330 8 7 0.000000390 -0.000000965 -0.000000926 9 7 -0.000000375 0.000001574 0.000001177 10 6 -0.000002607 0.000002384 0.000002121 11 6 -0.000001923 0.000001405 0.000001402 12 6 -0.000001468 -0.000000453 0.000000072 13 6 0.000000299 -0.000000077 -0.000000131 14 6 0.000000756 -0.000001286 -0.000001000 15 6 0.000002418 -0.000000987 -0.000001311 16 6 0.000000140 -0.000001517 -0.000001378 17 6 -0.000000614 -0.000002572 -0.000001790 18 6 -0.000000196 -0.000001562 -0.000000836 19 6 -0.000000148 0.000001008 0.000000955 20 6 -0.000000164 -0.000000836 -0.000000556 21 6 -0.000001005 -0.000001314 -0.000000657 22 6 -0.000001075 -0.000000652 -0.000000218 23 6 -0.000000343 0.000000433 0.000000309 24 6 0.000000537 0.000000867 0.000000449 25 6 0.000000619 0.000000247 0.000000058 26 6 0.000000673 0.000000340 0.000000049 27 6 0.000001371 0.000001446 0.000000664 28 6 0.000001792 0.000001782 0.000000872 29 6 0.000001416 0.000001145 0.000000458 30 6 0.000000745 0.000000017 -0.000000180 31 6 0.000000368 -0.000000367 -0.000000320 32 1 -0.000003039 0.000002937 0.000002860 33 1 -0.000002073 0.000000829 0.000001199 34 1 0.000000523 0.000000461 0.000000278 35 1 0.000000479 -0.000001907 -0.000001458 36 1 -0.000000896 -0.000003295 -0.000002125 37 1 -0.000001627 -0.000002126 -0.000001122 38 1 -0.000001656 -0.000001036 -0.000000312 39 1 0.000001144 0.000001705 0.000000962 40 1 0.000001189 0.000000595 0.000000100 41 1 0.000001629 0.000001989 0.000001033 42 1 0.000001745 0.000001460 0.000000614 43 1 0.000000476 -0.000000559 -0.000000518 44 1 -0.000001753 -0.000000961 -0.000000255 45 1 -0.000001720 -0.000000668 0.000000011 46 1 0.000002797 -0.000000317 -0.000000922 47 1 0.000002850 -0.000001781 -0.000001990 48 1 0.000002785 -0.000000770 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001411 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 0.000000051 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 15 104 DE= 3.55D-11 DEPred=-1.14D-11 R=-3.11D+00 Trust test=-3.11D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00213 0.00287 0.00319 0.00458 0.00860 Eigenvalues --- 0.01014 0.01197 0.01358 0.01530 0.01629 Eigenvalues --- 0.01827 0.01913 0.02059 0.02068 0.02097 Eigenvalues --- 0.02127 0.02137 0.02171 0.02174 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02231 0.02238 0.02244 0.02268 0.02440 Eigenvalues --- 0.02488 0.02548 0.03234 0.03399 0.04536 Eigenvalues --- 0.04583 0.04782 0.05262 0.05497 0.05538 Eigenvalues --- 0.05662 0.06011 0.06434 0.06591 0.07171 Eigenvalues --- 0.07392 0.08237 0.09078 0.09366 0.12708 Eigenvalues --- 0.14885 0.15494 0.15840 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16016 0.16043 0.16114 0.16927 0.18366 Eigenvalues --- 0.19344 0.21012 0.21228 0.22026 0.22181 Eigenvalues --- 0.22906 0.22950 0.23314 0.23546 0.23819 Eigenvalues --- 0.24120 0.24419 0.24753 0.24964 0.24976 Eigenvalues --- 0.25013 0.25163 0.25415 0.25883 0.26984 Eigenvalues --- 0.28606 0.29020 0.29709 0.30402 0.31604 Eigenvalues --- 0.32532 0.32793 0.33486 0.34432 0.34496 Eigenvalues --- 0.34659 0.34737 0.34894 0.35269 0.35335 Eigenvalues --- 0.35360 0.35391 0.35408 0.35437 0.35454 Eigenvalues --- 0.35678 0.35904 0.35986 0.36124 0.36530 Eigenvalues --- 0.39317 0.41122 0.41456 0.41880 0.42320 Eigenvalues --- 0.42945 0.44131 0.45393 0.46297 0.46546 Eigenvalues --- 0.46737 0.46923 0.47055 0.47262 0.47738 Eigenvalues --- 0.47884 0.48022 0.48688 0.51175 0.51599 Eigenvalues --- 0.52657 0.53252 0.54353 0.55599 0.59043 Eigenvalues --- 0.63891 0.65048 1.26129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.16934781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13286650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14118 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23319 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98644 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13319 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90993 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97663 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00001 0.00001 1.09088 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00001 0.00001 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00001 0.00001 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00001 0.00001 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00005 -0.00005 2.33738 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00005 -0.00005 -1.81267 D66 1.32957 -0.00000 0.00000 -0.00004 -0.00004 1.32953 D67 0.27504 -0.00000 0.00000 -0.00005 -0.00005 0.27499 D68 -2.86596 -0.00000 0.00000 -0.00003 -0.00003 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.659890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996282 7.972942 6.691903 2 9 0 -2.042504 10.785536 2.824358 3 9 0 2.437574 9.519144 0.032431 4 8 0 1.047529 8.397433 4.476825 5 7 0 1.088594 11.135396 5.110537 6 7 0 2.078625 10.843484 5.978895 7 7 0 2.756025 12.416653 4.498226 8 7 0 -0.525810 7.362363 6.471545 9 7 0 3.815688 4.289704 11.927136 10 6 0 3.051700 11.639141 5.571730 11 6 0 1.512207 12.064756 4.232916 12 6 0 -0.149036 10.399701 5.133793 13 6 0 -0.089732 9.166107 4.189700 14 6 0 -1.387732 8.311794 4.361174 15 6 0 -1.367130 7.088596 3.437491 16 6 0 -1.515312 7.866029 5.789416 17 6 0 -2.201004 7.294527 8.052847 18 6 0 -0.885710 7.039726 7.759752 19 6 0 3.020120 4.760496 11.221748 20 6 0 0.115655 6.462881 8.663409 21 6 0 -0.086639 6.433772 10.050958 22 6 0 0.860694 5.874088 10.893468 23 6 0 2.039609 5.337462 10.355795 24 6 0 2.257441 5.370788 8.971694 25 6 0 1.301083 5.929616 8.137426 26 6 0 0.045832 9.650210 2.755026 27 6 0 1.187300 9.343382 2.014966 28 6 0 1.327461 9.829057 0.722533 29 6 0 0.361948 10.624945 0.121475 30 6 0 -0.782142 10.938164 0.849586 31 6 0 -0.919448 10.450129 2.139852 32 1 0 4.009135 11.663340 6.073714 33 1 0 0.887978 12.447585 3.438006 34 1 0 0.883799 7.976151 5.342368 35 1 0 -2.247593 8.940671 4.114296 36 1 0 -2.738594 7.100048 8.970186 37 1 0 -0.983325 6.870324 10.480075 38 1 0 0.701989 5.856569 11.966867 39 1 0 3.172376 4.956673 8.560371 40 1 0 1.461691 5.952081 7.064895 41 1 0 1.964102 8.734184 2.460259 42 1 0 0.507709 10.988511 -0.889983 43 1 0 -1.569452 11.556172 0.430745 44 1 0 -0.968724 11.062309 4.851981 45 1 0 -0.299203 10.072561 6.164125 46 1 0 -0.480879 6.483531 3.640670 47 1 0 -2.257123 6.472952 3.592365 48 1 0 -1.339842 7.401332 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876297 0.000000 3 F 8.733046 5.428600 0.000000 4 O 4.630245 4.240517 4.789895 0.000000 5 N 5.402596 3.892659 5.497197 2.810644 0.000000 6 N 5.873931 5.190198 6.102716 3.050006 1.348858 7 N 7.592616 5.337439 5.332944 4.367327 2.190175 8 N 2.554329 5.226896 7.409152 2.743297 4.323704 9 N 9.347558 12.624373 13.066379 8.946691 10.038254 10 C 7.160578 5.850436 5.962832 3.965373 2.078519 11 C 6.566280 4.031924 4.998051 3.704683 1.346617 12 C 4.052613 3.011242 5.787040 2.423315 1.439971 13 C 4.016553 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901582 2.439510 3.829682 15 C 3.745317 3.807811 5.654889 2.936639 5.020583 16 C 1.737580 4.194403 7.176417 2.928044 4.234379 17 C 1.716066 6.288828 9.528504 4.955533 5.850719 18 C 2.542776 6.302966 8.769448 4.044551 5.262198 19 C 8.187576 11.508580 12.173122 7.912801 9.039747 20 C 3.981366 7.578754 9.445943 4.705143 5.949950 21 C 4.703011 8.659503 10.782488 6.017745 6.920563 22 C 6.077384 9.882379 11.564390 6.897499 7.821482 23 C 6.762400 10.152226 11.145254 6.701488 7.876115 24 C 6.290489 9.251959 9.856557 5.552325 7.036010 25 C 4.973134 7.936512 8.936849 4.422037 6.025558 26 C 5.250398 2.378007 3.626311 2.353176 2.973476 27 C 6.422943 3.628575 2.350430 2.641042 3.578214 28 C 7.600874 4.085240 1.343368 4.027731 4.584557 29 C 7.841005 3.621154 2.353497 4.939728 5.067477 30 C 6.915752 2.347666 3.612191 4.791646 4.657710 31 C 5.583087 1.357314 4.071554 3.680218 3.650589 32 H 7.942107 6.924679 6.600339 4.689063 3.120255 33 H 6.760011 3.424427 4.751311 4.184296 2.135286 34 H 4.108075 4.774543 5.743734 0.976449 3.174353 35 H 2.853260 2.260426 6.240756 3.359221 4.115758 36 H 2.453349 7.199900 10.607931 6.017328 6.769660 37 H 4.429223 8.663761 11.308053 6.518853 7.163493 38 H 6.780965 10.743017 12.603867 7.916825 8.661682 39 H 7.116277 9.699096 9.699580 5.747100 7.376999 40 H 4.908821 7.322828 7.945554 3.584603 5.552068 41 H 6.564428 4.515917 2.595127 2.240546 3.681889 42 H 8.880124 4.510113 2.595046 5.983955 6.030360 43 H 7.353739 2.558719 4.512692 5.761683 5.398400 44 H 4.128013 2.311031 6.100187 3.362675 2.074789 45 H 3.458495 3.834250 6.737498 2.732531 2.040991 46 H 4.225590 4.648901 5.545422 2.588089 5.124802 47 H 3.521854 4.385689 6.632691 3.925127 5.936080 48 H 4.644718 3.483515 4.930927 3.323388 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375384 6.341157 0.000000 9 N 9.019479 11.061595 7.619272 0.000000 10 C 1.321260 1.358072 5.647926 9.746235 0.000000 11 C 2.204717 1.319584 5.592627 11.178483 2.084132 12 C 2.423554 3.593246 3.340204 9.959950 3.460160 13 C 3.273619 4.331231 2.941169 9.944824 4.230188 14 C 4.587167 5.834326 2.469413 10.024798 5.678489 15 C 5.694834 6.820099 3.160420 10.332931 6.692420 16 C 4.670923 6.373356 1.303110 8.881513 5.928014 17 C 5.933936 7.965151 2.304646 7.761421 7.254137 18 C 5.140750 7.267126 1.375900 6.858050 6.437799 19 C 8.085584 10.192754 6.473620 1.162818 8.901655 20 C 5.499959 7.730957 2.454549 5.391183 6.706154 21 C 6.380879 8.643403 3.723888 4.831691 7.550398 22 C 7.094454 9.343262 4.867315 3.508666 8.145995 23 C 7.033851 9.216252 5.076317 2.592560 7.976388 24 C 6.240130 8.360903 4.238349 3.511626 7.175155 25 C 5.423092 7.579069 2.857527 4.834713 6.499703 26 C 3.993679 4.247010 4.401537 11.272730 4.574375 27 C 4.330992 4.251173 5.169166 11.432375 4.625696 28 C 5.405797 4.795029 6.524595 12.744365 5.455649 29 C 6.107709 5.300733 7.194161 13.836085 6.161870 30 C 5.873905 5.293120 6.667720 13.713285 6.122773 31 C 4.886862 4.789389 5.334118 12.496531 5.381593 32 H 2.099530 2.149401 6.262778 9.416501 1.081321 33 H 3.232166 2.148167 6.087745 12.132099 3.144527 34 H 3.170863 4.892429 1.907556 8.095988 4.262616 35 H 5.080707 6.104592 3.318466 10.928648 6.122774 36 H 6.794610 8.857514 3.347899 7.720117 8.104343 37 H 6.739597 8.973685 4.064448 5.637740 7.944489 38 H 7.913296 10.150584 5.828676 3.485939 8.936278 39 H 6.520342 8.504450 4.881303 3.491962 7.321333 40 H 5.048348 7.074869 2.508210 5.652096 6.091003 41 H 4.104030 4.282642 4.916500 10.620901 4.393506 42 H 7.047715 6.010600 8.270986 14.835609 6.974879 43 H 6.678200 5.999548 7.427550 14.627655 6.913150 44 H 3.256401 3.979088 4.063097 10.900302 4.124873 45 H 2.506530 4.195760 2.736975 9.142541 3.746151 46 H 5.570237 6.812846 2.964493 9.588477 6.541285 47 H 6.602709 7.828142 3.475367 10.541063 7.667528 48 H 6.034200 6.809733 4.161714 11.278783 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563349 0.000000 15 C 5.803917 3.914666 2.552179 1.532915 0.000000 16 C 5.405356 2.952295 2.506306 1.501618 2.481513 17 C 7.150867 4.730069 4.783742 3.914677 4.694599 18 C 6.590866 4.327561 4.230881 3.663403 4.349264 19 C 10.221046 8.882983 8.861731 8.894288 9.233779 20 C 7.277406 5.294035 5.231031 4.918118 5.468125 21 C 8.253115 6.317515 6.466839 6.131350 6.768042 22 C 9.116567 7.394226 7.528692 7.325892 7.875901 23 C 9.111767 7.595113 7.563950 7.518564 7.907925 24 C 8.235326 6.768351 6.540728 6.572192 6.834894 25 C 7.275282 5.577304 5.290915 5.211966 5.527385 26 C 3.188174 2.501648 1.520204 2.534989 3.004011 27 C 3.525726 3.553687 2.528182 3.633133 3.692255 28 C 4.165966 4.686672 3.803838 4.786864 4.705523 29 C 4.505564 5.043330 4.345421 5.136837 5.146983 30 C 4.240303 4.364081 3.843954 4.426715 4.675322 31 C 3.591781 3.091887 2.557151 3.118659 3.631004 32 H 3.127989 4.446417 5.156199 6.579652 7.535395 33 H 1.080788 2.853931 3.505576 4.809975 5.814145 34 H 4.282812 2.642697 1.921562 2.497049 3.079446 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072135 5.684314 5.842784 4.953398 5.700155 37 H 8.499224 6.460284 6.755587 6.299392 7.056411 38 H 9.950479 8.249557 8.489063 8.260849 8.862810 39 H 8.485746 7.238769 6.889372 7.048737 7.169108 40 H 6.737021 5.109297 4.582970 4.582310 4.738349 41 H 3.799899 3.793032 2.719514 3.876427 3.841881 42 H 5.330236 6.088012 5.429666 6.191297 6.119754 43 H 4.920548 5.047145 4.693797 5.099733 5.388942 44 H 2.746482 1.091034 2.192448 2.825206 4.236733 45 H 3.313551 1.091400 2.182634 2.745146 4.180795 46 H 5.955940 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715865 3.508201 2.174453 1.093202 48 H 5.768583 4.234904 2.813301 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536007 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451730 2.423824 23 C 6.315294 5.207348 4.265516 1.429744 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218072 5.720986 10.219641 6.713637 27 C 4.871668 7.220416 6.527386 10.446382 7.324445 28 C 6.132547 8.520998 7.886758 11.780871 8.709600 29 C 6.577331 8.975916 8.529580 12.832526 9.505161 30 C 5.863230 8.196111 7.934668 12.657114 9.049311 31 C 4.511313 6.823762 6.573832 11.418098 7.715334 32 H 6.709688 7.846612 6.941184 8.667737 6.993603 33 H 5.682921 7.575789 7.146216 11.145582 7.982356 34 H 2.442890 4.162609 3.138757 7.033592 3.729523 35 H 2.120641 4.268975 4.331013 9.784608 5.693753 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120236 6.251180 9.678278 6.859639 42 H 7.645710 10.047729 9.610018 13.848986 10.578390 43 H 6.506569 8.755393 8.635979 13.553270 9.826391 44 H 3.375462 5.095119 4.964192 9.808040 6.071046 45 H 2.547177 3.860258 3.476795 8.050807 4.410025 46 H 2.756530 4.804565 4.176132 8.526347 5.058081 47 H 2.705176 4.535861 4.423700 9.433414 5.598720 48 H 3.435113 5.728546 5.400637 10.196857 6.507667 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974562 9.008736 8.963628 7.864580 6.662485 27 C 8.640944 9.537844 9.292107 8.082250 7.010796 28 C 10.027320 10.922801 10.652762 9.422828 8.377767 29 C 10.787112 11.783685 11.641020 10.465440 9.337214 30 C 10.268326 11.367645 11.388510 10.305502 9.085043 31 C 8.911245 10.036675 10.119146 9.086605 7.831775 32 H 7.742236 8.164444 7.888726 7.145833 6.668437 33 H 8.991493 9.939593 9.986787 9.087254 8.046063 34 H 5.048910 5.935816 5.782130 4.674057 3.489238 35 H 6.796927 8.063657 8.385674 7.525537 6.151840 36 H 2.940214 4.261087 5.278053 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192444 8.973109 8.595517 7.334662 6.366744 42 H 11.866048 12.850356 12.678667 11.483599 10.378631 43 H 10.999373 12.151554 12.255786 11.218373 9.964489 44 H 7.016465 8.170922 8.492108 7.731338 6.503131 45 H 5.328549 6.429558 6.742500 6.043636 4.859921 46 H 6.422592 7.400967 7.263555 6.095606 4.868575 47 H 6.813660 7.961503 8.092912 7.108673 5.797726 48 H 7.822451 8.914982 8.895374 7.770258 6.493741 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460622 6.260280 7.057577 7.125568 33 H 3.000163 3.427932 3.797845 3.820747 3.430389 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758778 4.045720 5.007424 5.058567 4.098275 36 H 7.272177 8.295799 9.591876 10.016884 9.192551 37 H 8.274256 9.082164 10.454830 11.099890 10.456296 38 H 9.984000 10.556217 11.941814 12.773659 12.313375 39 H 8.093615 8.125643 9.411459 10.547170 10.529609 40 H 5.852843 6.089169 7.434683 8.441337 8.278035 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724072 3.956236 4.883208 4.933525 4.008665 45 H 3.452446 4.467316 5.684738 6.103759 5.406184 46 H 3.330111 3.688425 4.793554 5.499673 5.265422 47 H 4.012443 4.753062 5.687584 6.012125 5.443944 48 H 2.666550 3.209199 3.973683 4.293695 3.897991 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990288 4.159761 0.000000 34 H 4.430393 4.888554 4.860076 0.000000 35 H 2.817953 7.099218 4.752644 3.499154 0.000000 36 H 7.822136 8.645521 8.506068 5.200995 5.216191 37 H 9.076256 8.204492 9.175966 5.577189 6.812332 38 H 10.968139 8.909830 10.780424 6.957705 8.937259 39 H 9.388512 7.201598 9.357931 4.970953 8.063244 40 H 7.082253 6.331697 7.461571 2.719910 5.603257 41 H 3.370755 5.081257 3.987904 3.169894 4.529553 42 H 3.392128 7.823583 4.583120 6.932385 6.068620 43 H 2.137027 7.935692 3.984620 6.554314 4.568289 44 H 2.780798 5.160712 2.713974 3.632725 2.584770 45 H 4.089259 4.593531 3.805504 2.543563 3.046178 46 H 4.263648 7.273950 6.122482 2.643111 3.063190 47 H 4.440394 8.506656 6.753645 3.897115 2.522328 48 H 3.087826 7.768077 5.614741 3.740198 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195420 8.745214 10.012452 7.276049 5.403257 42 H 11.085196 12.184452 13.844608 11.523573 9.463392 43 H 9.702886 11.103592 13.066255 11.494745 9.198130 44 H 5.982605 7.017720 8.972882 8.257098 6.076045 45 H 4.760299 5.417543 7.242154 6.630699 4.570611 46 H 5.820749 6.868735 8.433138 6.315143 3.972572 47 H 5.435626 7.015770 8.903289 7.513964 5.114620 48 H 6.733557 8.114914 9.912819 8.025270 5.639128 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929204 4.489110 0.000000 45 H 4.542293 7.158946 6.056920 1.774706 0.000000 46 H 3.526577 6.465212 6.100844 4.761352 4.391123 47 H 4.920729 6.937291 6.025600 4.930395 4.837828 48 H 3.563344 5.200217 4.599531 4.427170 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335679 0.0738940 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921540914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377800920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000030 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3070 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000465 -0.000003091 -0.000002116 2 9 -0.000000350 -0.000001416 -0.000000915 3 9 0.000002395 0.000002880 0.000001488 4 8 0.000000718 0.000000777 0.000000380 5 7 -0.000001756 0.000000502 0.000001196 6 7 -0.000002447 0.000001366 0.000001338 7 7 -0.000002514 0.000002314 0.000002219 8 7 0.000000470 -0.000000905 -0.000000570 9 7 -0.000000270 0.000001555 0.000001266 10 6 -0.000002774 0.000002218 0.000002343 11 6 -0.000002394 0.000001230 0.000001417 12 6 -0.000001283 -0.000000109 0.000000171 13 6 0.000000174 -0.000000171 -0.000000102 14 6 0.000000849 -0.000001117 -0.000001207 15 6 0.000002411 -0.000001091 -0.000001350 16 6 0.000000496 -0.000001649 -0.000001071 17 6 -0.000000406 -0.000002755 -0.000001778 18 6 -0.000000136 -0.000001449 -0.000001193 19 6 -0.000000394 0.000001093 0.000000749 20 6 -0.000000229 -0.000000861 -0.000000577 21 6 -0.000001010 -0.000001260 -0.000000719 22 6 -0.000001087 -0.000000690 -0.000000181 23 6 -0.000000227 0.000000412 0.000000365 24 6 0.000000591 0.000000878 0.000000475 25 6 0.000000466 0.000000266 0.000000016 26 6 0.000000639 0.000000341 0.000000093 27 6 0.000001360 0.000001436 0.000000705 28 6 0.000001813 0.000001827 0.000000775 29 6 0.000001409 0.000001112 0.000000509 30 6 0.000000721 0.000000042 -0.000000184 31 6 0.000000445 -0.000000397 -0.000000414 32 1 -0.000002981 0.000002938 0.000002859 33 1 -0.000002095 0.000000899 0.000001095 34 1 0.000000513 0.000000481 0.000000254 35 1 0.000000446 -0.000001878 -0.000001450 36 1 -0.000000928 -0.000003301 -0.000002152 37 1 -0.000001617 -0.000002163 -0.000001156 38 1 -0.000001668 -0.000001053 -0.000000339 39 1 0.000001131 0.000001759 0.000000965 40 1 0.000001205 0.000000625 0.000000186 41 1 0.000001627 0.000001966 0.000001008 42 1 0.000001750 0.000001463 0.000000603 43 1 0.000000490 -0.000000550 -0.000000507 44 1 -0.000001762 -0.000000986 -0.000000260 45 1 -0.000001734 -0.000000693 -0.000000141 46 1 0.000002806 -0.000000294 -0.000000901 47 1 0.000002831 -0.000001763 -0.000001965 48 1 0.000002769 -0.000000734 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001413 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 0.000000053 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 15 105 DE= -1.86D-11 DEPred=-1.66D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00253 0.00285 0.00325 0.00437 0.00857 Eigenvalues --- 0.01012 0.01214 0.01356 0.01499 0.01629 Eigenvalues --- 0.01827 0.01913 0.02059 0.02068 0.02086 Eigenvalues --- 0.02127 0.02138 0.02171 0.02174 0.02183 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02230 0.02239 0.02245 0.02266 0.02438 Eigenvalues --- 0.02488 0.02550 0.03231 0.03399 0.04531 Eigenvalues --- 0.04550 0.04781 0.05262 0.05498 0.05532 Eigenvalues --- 0.05661 0.06018 0.06385 0.06569 0.07170 Eigenvalues --- 0.07376 0.08234 0.09071 0.09361 0.12702 Eigenvalues --- 0.14895 0.15475 0.15836 0.15975 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16015 0.16042 0.16113 0.16995 0.18361 Eigenvalues --- 0.19342 0.21009 0.21218 0.22026 0.22176 Eigenvalues --- 0.22925 0.22950 0.23295 0.23535 0.23818 Eigenvalues --- 0.24127 0.24418 0.24756 0.24976 0.24980 Eigenvalues --- 0.25013 0.25166 0.25421 0.25883 0.27007 Eigenvalues --- 0.28624 0.29004 0.29693 0.30385 0.31595 Eigenvalues --- 0.32519 0.32823 0.33492 0.34429 0.34496 Eigenvalues --- 0.34652 0.34739 0.34903 0.35267 0.35336 Eigenvalues --- 0.35360 0.35392 0.35406 0.35439 0.35453 Eigenvalues --- 0.35677 0.35904 0.35990 0.36109 0.36540 Eigenvalues --- 0.39323 0.41136 0.41515 0.41883 0.42319 Eigenvalues --- 0.42949 0.44148 0.45392 0.46254 0.46540 Eigenvalues --- 0.46735 0.46928 0.47057 0.47244 0.47726 Eigenvalues --- 0.47868 0.48010 0.48696 0.51188 0.51724 Eigenvalues --- 0.52650 0.53171 0.54338 0.55559 0.59001 Eigenvalues --- 0.63886 0.64966 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.91519480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53323448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78388 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14118 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23319 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98644 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13319 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90993 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97663 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09088 -0.00000 0.00000 -0.00001 -0.00001 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00001 -0.00001 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00001 -0.00001 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00001 -0.00001 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00001 -0.00001 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00001 -0.00001 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33738 0.00000 0.00000 0.00005 0.00005 2.33743 D64 -0.80360 0.00000 0.00000 0.00004 0.00004 -0.80357 D65 -1.81267 0.00000 0.00000 0.00005 0.00005 -1.81262 D66 1.32953 0.00000 0.00000 0.00004 0.00004 1.32957 D67 0.27499 0.00000 0.00000 0.00005 0.00005 0.27504 D68 -2.86599 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.999773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972879 6.691882 2 9 0 -2.042499 10.785558 2.824372 3 9 0 2.437552 9.519134 0.032417 4 8 0 1.047521 8.397420 4.476814 5 7 0 1.088616 11.135373 5.110544 6 7 0 2.078640 10.843445 5.978902 7 7 0 2.756066 12.416607 4.498238 8 7 0 -0.525811 7.362377 6.471547 9 7 0 3.815709 4.289778 11.927155 10 6 0 3.051727 11.639089 5.571740 11 6 0 1.512244 12.064730 4.232925 12 6 0 -0.149025 10.399697 5.133796 13 6 0 -0.089735 9.166105 4.189698 14 6 0 -1.387741 8.311803 4.361174 15 6 0 -1.367157 7.088611 3.437481 16 6 0 -1.515319 7.866024 5.789412 17 6 0 -2.201023 7.294467 8.052826 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020135 4.760554 11.221763 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086657 6.433755 10.050953 22 6 0 0.860682 5.874089 10.893468 23 6 0 2.039618 5.337501 10.355804 24 6 0 2.257466 5.370847 8.971705 25 6 0 1.301102 5.929656 8.137432 26 6 0 0.045826 9.650212 2.755025 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829056 0.722526 29 6 0 0.361938 10.624955 0.121475 30 6 0 -0.782145 10.938183 0.849594 31 6 0 -0.919449 10.450143 2.139858 32 1 0 4.009162 11.663273 6.073726 33 1 0 0.888021 12.447570 3.438015 34 1 0 0.883794 7.976147 5.342363 35 1 0 -2.247599 8.940689 4.114306 36 1 0 -2.738619 7.099960 8.970156 37 1 0 -0.983360 6.870278 10.480064 38 1 0 0.701965 5.856554 11.966865 39 1 0 3.172418 4.956762 8.560389 40 1 0 1.461722 5.952137 7.064903 41 1 0 1.964085 8.734169 2.460244 42 1 0 0.507698 10.988524 -0.889981 43 1 0 -1.569451 11.556200 0.430760 44 1 0 -0.968703 11.062316 4.851985 45 1 0 -0.299197 10.072554 6.164126 46 1 0 -0.480907 6.483540 3.640647 47 1 0 -2.257152 6.472972 3.592359 48 1 0 -1.339878 7.401356 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892664 5.497202 2.810639 0.000000 6 N 5.873972 5.190202 6.102728 3.050002 1.348857 7 N 7.592665 5.337451 5.332950 4.367316 2.190175 8 N 2.554329 5.226892 7.409151 2.743291 4.323680 9 N 9.347558 12.624358 13.066380 8.946685 10.038197 10 C 7.160621 5.850444 5.962845 3.965365 2.078518 11 C 6.566332 4.031935 4.998052 3.704674 1.346617 12 C 4.052663 3.011241 5.787040 2.423316 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829680 15 C 3.745287 3.807808 5.654884 2.936641 5.020582 16 C 1.737581 4.194408 7.176417 2.928044 4.234381 17 C 1.716066 6.288845 9.528509 4.955543 5.850753 18 C 2.542776 6.302969 8.769450 4.044555 5.262197 19 C 8.187575 11.508567 12.173124 7.912796 9.039695 20 C 3.981365 7.578751 9.445944 4.705143 5.949929 21 C 4.703010 8.659502 10.782497 6.017754 6.920558 22 C 6.077383 9.882374 11.564398 6.897504 7.821463 23 C 6.762400 10.152215 11.145256 6.701484 7.876071 24 C 6.290490 9.251946 9.856551 5.552312 7.035947 25 C 4.973135 7.936502 8.936842 4.422023 6.025504 26 C 5.250413 2.378007 3.626311 2.353176 2.973480 27 C 6.422952 3.628575 2.350430 2.641042 3.578217 28 C 7.600883 4.085240 1.343368 4.027731 4.584562 29 C 7.841016 3.621154 2.353497 4.939727 5.067483 30 C 6.915769 2.347666 3.612191 4.791646 4.657717 31 C 5.583107 1.357314 4.071554 3.680218 3.650594 32 H 7.942146 6.924687 6.600356 4.689055 3.120255 33 H 6.760066 3.424440 4.751303 4.184287 2.135287 34 H 4.108087 4.774543 5.743735 0.976449 3.174335 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607937 6.017340 6.769704 37 H 4.429220 8.663764 11.308068 6.518869 7.163510 38 H 6.780964 10.743014 12.603881 7.916835 8.661673 39 H 7.116278 9.699078 9.699566 5.747078 7.376917 40 H 4.908822 7.322815 7.945538 3.584575 5.551997 41 H 6.564434 4.515917 2.595127 2.240546 3.681891 42 H 8.880135 4.510113 2.595046 5.983955 6.030367 43 H 7.353758 2.558719 4.512693 5.761683 5.398407 44 H 4.128076 2.311028 6.100182 3.362675 2.074790 45 H 3.458547 3.834245 6.737501 2.732534 2.040991 46 H 4.225563 4.648896 5.545409 2.588089 5.124798 47 H 3.521805 4.385690 6.632687 3.925127 5.936079 48 H 4.644691 3.483509 4.930927 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375351 6.341128 0.000000 9 N 9.019406 11.061511 7.619273 0.000000 10 C 1.321260 1.358072 5.647893 9.746145 0.000000 11 C 2.204717 1.319584 5.592604 11.178417 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273618 4.331230 2.941162 9.944813 4.230187 14 C 4.587162 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820096 3.160438 10.332963 6.692417 16 C 4.670919 6.373356 1.303110 8.881513 5.928011 17 C 5.933963 7.965183 2.304646 7.761420 7.254165 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085516 10.192677 6.473621 1.162818 8.901572 20 C 5.499928 7.730928 2.454549 5.391183 6.706120 21 C 6.380868 8.643392 3.723887 4.831690 7.550384 22 C 7.094427 9.343233 4.867315 3.508665 8.145962 23 C 7.033791 9.216188 5.076317 2.592560 7.976318 24 C 6.240046 8.360817 4.238350 3.511626 7.175059 25 C 5.423020 7.578997 2.857529 4.834713 6.499622 26 C 3.993685 4.247015 4.401533 11.272721 4.574381 27 C 4.331000 4.251176 5.169163 11.432371 4.625703 28 C 5.405808 4.795037 6.524593 12.744363 5.455662 29 C 6.107720 5.300747 7.194159 13.836079 6.161885 30 C 5.873914 5.293135 6.667717 13.713275 6.122786 31 C 4.886868 4.789399 5.334115 12.496520 5.381603 32 H 2.099530 2.149402 6.262743 9.416394 1.081321 33 H 3.232166 2.148167 6.087727 12.132041 3.144527 34 H 3.170841 4.892406 1.907553 8.095983 4.262592 35 H 5.080703 6.104594 3.318465 10.928645 6.122772 36 H 6.794650 8.857559 3.347899 7.720115 8.104383 37 H 6.739611 8.973701 4.064446 5.637740 7.944503 38 H 7.913281 10.150568 5.828675 3.485938 8.936259 39 H 6.520235 8.504335 4.881305 3.491963 7.321208 40 H 5.048255 7.074777 2.508213 5.652096 6.090901 41 H 4.104037 4.282640 4.916498 10.620901 4.393510 42 H 7.047727 6.010615 8.270985 14.835604 6.974896 43 H 6.678209 5.999565 7.427547 14.627644 6.913165 44 H 3.256401 3.979088 4.063088 10.900271 4.124873 45 H 2.506530 4.195760 2.736955 9.142509 3.746151 46 H 5.570233 6.812837 2.964518 9.588520 6.541278 47 H 6.602705 7.828139 3.475386 10.541101 7.667523 48 H 6.034203 6.809735 4.161731 11.278818 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150902 4.730104 4.783756 3.914677 4.694584 18 C 6.590865 4.327567 4.230884 3.663404 4.349269 19 C 10.220987 8.882953 8.861722 8.894292 9.233809 20 C 7.277384 5.294026 5.231029 4.918120 5.468140 21 C 8.253109 6.317516 6.466843 6.131351 6.768052 22 C 9.116546 7.394218 7.528692 7.325895 7.875918 23 C 9.111717 7.595087 7.563942 7.518567 7.907951 24 C 8.235257 6.768314 6.540714 6.572196 6.834928 25 C 7.275224 5.577272 5.290901 5.211970 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165968 4.686673 3.803838 4.786863 4.705518 29 C 4.505572 5.043330 4.345421 5.136837 5.146978 30 C 4.240314 4.364080 3.843954 4.426716 4.675318 31 C 3.591789 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579647 7.535391 33 H 1.080788 2.853931 3.505574 4.809978 5.814143 34 H 4.282792 2.642690 1.921561 2.497053 3.079460 35 H 4.889798 2.751740 2.170915 1.093524 2.159505 36 H 8.072183 5.684357 5.842801 4.953398 5.700135 37 H 8.499242 6.460301 6.755597 6.299391 7.056411 38 H 9.950469 8.249555 8.489067 8.260851 8.862823 39 H 8.485655 7.238720 6.889351 7.048742 7.169150 40 H 6.736946 5.109253 4.582948 4.582316 4.738388 41 H 3.799894 3.793033 2.719514 3.876425 3.841878 42 H 5.330244 6.088012 5.429666 6.191297 6.119749 43 H 4.920560 5.047144 4.693797 5.099734 5.388937 44 H 2.746482 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955932 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219634 6.713636 27 C 4.871668 7.220424 6.527388 10.446380 7.324446 28 C 6.132548 8.521005 7.886760 11.780869 8.709601 29 C 6.577332 8.975926 8.529583 12.832521 9.505161 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573836 11.418088 7.715333 32 H 6.709681 7.846636 6.941170 8.667640 6.993562 33 H 5.682928 7.575826 7.146219 11.145530 7.982339 34 H 2.442893 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678278 6.859641 42 H 7.645711 10.047738 9.610021 13.848982 10.578391 43 H 6.506573 8.755407 8.635983 13.553260 9.826389 44 H 3.375477 5.095163 4.964203 9.808012 6.071042 45 H 2.547182 3.860298 3.476802 8.050777 4.410015 46 H 2.756531 4.804553 4.176142 8.526388 5.058105 47 H 2.705171 4.535832 4.423701 9.433448 5.598734 48 H 3.435112 5.728533 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864568 6.662474 27 C 8.640951 9.537850 9.292105 8.082240 7.010787 28 C 10.027328 10.922807 10.652760 9.422820 8.377759 29 C 10.787118 11.783688 11.641016 10.465431 9.337206 30 C 10.268329 11.367645 11.388504 10.305492 9.085034 31 C 8.911247 10.036674 10.119138 9.086593 7.831765 32 H 7.742216 8.164404 7.888643 7.145722 6.668346 33 H 8.991490 9.939577 9.986744 9.087195 8.046015 34 H 5.048917 5.935820 5.782126 4.674044 3.489224 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973118 8.595518 7.334653 6.366735 42 H 11.866053 12.850359 12.678664 11.483591 10.378624 43 H 10.999374 12.151552 12.255779 11.218362 9.964481 44 H 7.016470 8.170916 8.492086 7.731306 6.503105 45 H 5.328551 6.429550 6.742474 6.043598 4.859887 46 H 6.422611 7.400994 7.263593 6.095651 4.868616 47 H 6.813664 7.961517 8.092942 7.108714 5.797763 48 H 7.822462 8.914999 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260295 7.057594 7.125583 33 H 3.000163 3.427925 3.797840 3.820749 3.430398 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295808 9.591885 10.016895 9.192567 37 H 8.274266 9.082177 10.454843 11.099900 10.456304 38 H 9.984005 10.556227 11.941824 12.773665 12.313377 39 H 8.093597 8.125626 9.411444 10.547155 10.529593 40 H 5.852826 6.089151 7.434667 8.441323 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406182 46 H 3.330104 3.688415 4.793543 5.499662 5.265412 47 H 4.012442 4.753059 5.687581 6.012123 5.443942 48 H 2.666549 3.209200 3.973681 4.293691 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888528 4.860059 0.000000 35 H 2.817956 7.099215 4.752652 3.499155 0.000000 36 H 7.822153 8.645558 8.506117 5.201006 5.216192 37 H 9.076263 8.204504 9.175985 5.577202 6.812325 38 H 10.968141 8.909805 10.780417 6.957713 8.937253 39 H 9.388495 7.201453 9.357852 4.970934 8.063244 40 H 7.082239 6.331584 7.461508 2.719883 5.603260 41 H 3.370755 5.081264 3.987894 3.169895 4.529554 42 H 3.392128 7.823603 4.583123 6.932386 6.068623 43 H 2.137027 7.935708 3.984633 6.554315 4.568293 44 H 2.780794 5.160712 2.713975 3.632720 2.584772 45 H 4.089256 4.593530 3.805504 2.543558 3.046169 46 H 4.263641 7.273942 6.122473 2.643128 3.063190 47 H 4.440394 8.506650 6.753647 3.897126 2.522329 48 H 3.087821 7.768080 5.614741 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745229 10.012466 7.276033 5.403236 42 H 11.085207 12.184463 13.844615 11.523558 9.463379 43 H 9.702903 11.103598 13.066255 11.494729 9.198119 44 H 5.982659 7.017740 8.972882 8.257054 6.076011 45 H 4.760347 5.417562 7.242152 6.630650 4.570566 46 H 5.820731 6.868744 8.433161 6.315196 3.972622 47 H 5.435589 7.015759 8.903297 7.514017 5.114670 48 H 6.733538 8.114915 9.912833 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526567 6.465200 6.100835 4.761353 4.391126 47 H 4.920725 6.937289 6.025599 4.930400 4.837826 48 H 3.563347 5.200212 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921886723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378146959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000033 -0.000016 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3116 1516. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 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 -0.000000215 -0.000003036 -0.000002150 2 9 -0.000000311 -0.000001466 -0.000000957 3 9 0.000002392 0.000002903 0.000001481 4 8 0.000000647 0.000000811 0.000000392 5 7 -0.000001964 0.000000800 0.000000866 6 7 -0.000002179 0.000001326 0.000001602 7 7 -0.000002896 0.000002292 0.000002143 8 7 0.000000280 -0.000000975 -0.000000769 9 7 -0.000000323 0.000001529 0.000001225 10 6 -0.000002682 0.000002141 0.000002366 11 6 -0.000002108 0.000001310 0.000001412 12 6 -0.000001482 -0.000000414 0.000000133 13 6 0.000000386 -0.000000016 -0.000000107 14 6 0.000000731 -0.000001310 -0.000001049 15 6 0.000002477 -0.000001000 -0.000001320 16 6 0.000000300 -0.000001542 -0.000001309 17 6 -0.000000486 -0.000002601 -0.000001734 18 6 -0.000000112 -0.000001541 -0.000001028 19 6 -0.000000309 0.000001119 0.000000811 20 6 -0.000000174 -0.000000842 -0.000000577 21 6 -0.000000996 -0.000001314 -0.000000706 22 6 -0.000001035 -0.000000673 -0.000000216 23 6 -0.000000279 0.000000396 0.000000366 24 6 0.000000505 0.000000884 0.000000454 25 6 0.000000583 0.000000264 0.000000079 26 6 0.000000690 0.000000322 0.000000051 27 6 0.000001352 0.000001446 0.000000677 28 6 0.000001805 0.000001769 0.000000878 29 6 0.000001411 0.000001143 0.000000455 30 6 0.000000745 0.000000026 -0.000000197 31 6 0.000000392 -0.000000389 -0.000000305 32 1 -0.000002983 0.000002967 0.000002856 33 1 -0.000002033 0.000000829 0.000001216 34 1 0.000000547 0.000000490 0.000000219 35 1 0.000000449 -0.000001900 -0.000001463 36 1 -0.000000915 -0.000003303 -0.000002131 37 1 -0.000001620 -0.000002140 -0.000001118 38 1 -0.000001663 -0.000001038 -0.000000334 39 1 0.000001126 0.000001722 0.000000970 40 1 0.000001188 0.000000594 0.000000160 41 1 0.000001614 0.000001998 0.000001026 42 1 0.000001745 0.000001462 0.000000611 43 1 0.000000471 -0.000000553 -0.000000519 44 1 -0.000001727 -0.000000984 -0.000000247 45 1 -0.000001720 -0.000000647 -0.000000069 46 1 0.000002772 -0.000000300 -0.000000927 47 1 0.000002823 -0.000001793 -0.000001986 48 1 0.000002781 -0.000000767 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001411 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 0.000000034 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 15 106 DE= 1.96D-11 DEPred=-2.00D-11 R=-9.78D-01 Trust test=-9.78D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 Eigenvalues --- 0.00225 0.00286 0.00320 0.00452 0.00859 Eigenvalues --- 0.01013 0.01202 0.01357 0.01521 0.01629 Eigenvalues --- 0.01827 0.01914 0.02059 0.02068 0.02095 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02244 0.02268 0.02441 Eigenvalues --- 0.02488 0.02550 0.03231 0.03399 0.04539 Eigenvalues --- 0.04569 0.04781 0.05263 0.05497 0.05538 Eigenvalues --- 0.05661 0.06014 0.06431 0.06590 0.07175 Eigenvalues --- 0.07387 0.08236 0.09075 0.09364 0.12714 Eigenvalues --- 0.14930 0.15493 0.15837 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16015 0.16042 0.16113 0.16994 0.18362 Eigenvalues --- 0.19345 0.20998 0.21248 0.22027 0.22182 Eigenvalues --- 0.22916 0.22947 0.23307 0.23543 0.23821 Eigenvalues --- 0.24130 0.24422 0.24754 0.24973 0.24978 Eigenvalues --- 0.25014 0.25168 0.25418 0.25883 0.27004 Eigenvalues --- 0.28618 0.29014 0.29704 0.30393 0.31641 Eigenvalues --- 0.32522 0.32817 0.33503 0.34428 0.34496 Eigenvalues --- 0.34654 0.34744 0.34905 0.35267 0.35330 Eigenvalues --- 0.35360 0.35390 0.35404 0.35440 0.35452 Eigenvalues --- 0.35678 0.35904 0.35987 0.36129 0.36537 Eigenvalues --- 0.39306 0.41146 0.41475 0.41875 0.42321 Eigenvalues --- 0.42938 0.44139 0.45392 0.46249 0.46547 Eigenvalues --- 0.46742 0.46927 0.47059 0.47257 0.47730 Eigenvalues --- 0.47863 0.48010 0.48684 0.51166 0.51666 Eigenvalues --- 0.52657 0.53196 0.54348 0.55582 0.59016 Eigenvalues --- 0.63885 0.65129 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.11764420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24591612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.805907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972923 6.691897 2 9 0 -2.042502 10.785542 2.824363 3 9 0 2.437567 9.519140 0.032427 4 8 0 1.047528 8.397430 4.476822 5 7 0 1.088601 11.135391 5.110538 6 7 0 2.078631 10.843474 5.978894 7 7 0 2.756035 12.416643 4.498227 8 7 0 -0.525809 7.362368 6.471547 9 7 0 3.815692 4.289721 11.927142 10 6 0 3.051708 11.639129 5.571730 11 6 0 1.512216 12.064751 4.232918 12 6 0 -0.149032 10.399701 5.133794 13 6 0 -0.089732 9.166107 4.189700 14 6 0 -1.387734 8.311797 4.361174 15 6 0 -1.367137 7.088601 3.437489 16 6 0 -1.515313 7.866028 5.789415 17 6 0 -2.201009 7.294509 8.052841 18 6 0 -0.885712 7.039721 7.759750 19 6 0 3.020123 4.760510 11.221753 20 6 0 0.115654 6.462881 8.663409 21 6 0 -0.086645 6.433767 10.050957 22 6 0 0.860689 5.874087 10.893469 23 6 0 2.039610 5.337471 10.355798 24 6 0 2.257448 5.370804 8.971698 25 6 0 1.301088 5.929627 8.137429 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187296 9.343380 2.014964 28 6 0 1.327456 9.829056 0.722531 29 6 0 0.361945 10.624947 0.121475 30 6 0 -0.782143 10.938169 0.849588 31 6 0 -0.919448 10.450133 2.139854 32 1 0 4.009143 11.663325 6.073714 33 1 0 0.887988 12.447582 3.438008 34 1 0 0.883798 7.976151 5.342367 35 1 0 -2.247594 8.940676 4.114299 36 1 0 -2.738601 7.100021 8.970178 37 1 0 -0.983336 6.870310 10.480072 38 1 0 0.701980 5.856563 11.966867 39 1 0 3.172388 4.956697 8.560377 40 1 0 1.461700 5.952097 7.064898 41 1 0 1.964097 8.734179 2.460254 42 1 0 0.507705 10.988514 -0.889983 43 1 0 -1.569452 11.556180 0.430749 44 1 0 -0.968717 11.062311 4.851983 45 1 0 -0.299200 10.072560 6.164125 46 1 0 -0.480887 6.483534 3.640664 47 1 0 -2.257130 6.472958 3.592364 48 1 0 -1.339852 7.401339 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876305 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402612 3.892659 5.497198 2.810643 0.000000 6 N 5.873946 5.190198 6.102719 3.050005 1.348857 7 N 7.592631 5.337440 5.332947 4.367325 2.190175 8 N 2.554329 5.226895 7.409152 2.743295 4.323698 9 N 9.347558 12.624370 13.066381 8.946690 10.038242 10 C 7.160593 5.850437 5.962835 3.965372 2.078518 11 C 6.566296 4.031926 4.998053 3.704682 1.346617 12 C 4.052629 3.011241 5.787040 2.423315 1.439971 13 C 4.016559 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829682 15 C 3.745308 3.807810 5.654887 2.936640 5.020583 16 C 1.737580 4.194404 7.176417 2.928044 4.234380 17 C 1.716066 6.288833 9.528506 4.955536 5.850731 18 C 2.542776 6.302967 8.769449 4.044553 5.262200 19 C 8.187576 11.508577 12.173124 7.912800 9.039736 20 C 3.981365 7.578753 9.445944 4.705143 5.949946 21 C 4.703011 8.659503 10.782491 6.017748 6.920564 22 C 6.077384 9.882377 11.564393 6.897501 7.821480 23 C 6.762400 10.152223 11.145256 6.701487 7.876106 24 C 6.290489 9.251956 9.856556 5.552322 7.035994 25 C 4.973134 7.936509 8.936848 4.422034 6.025545 26 C 5.250403 2.378007 3.626311 2.353176 2.973477 27 C 6.422946 3.628575 2.350430 2.641042 3.578215 28 C 7.600877 4.085240 1.343368 4.027731 4.584558 29 C 7.841008 3.621154 2.353497 4.939728 5.067478 30 C 6.915757 2.347666 3.612191 4.791646 4.657711 31 C 5.583093 1.357314 4.071554 3.680218 3.650589 32 H 7.942121 6.924680 6.600343 4.689062 3.120255 33 H 6.760027 3.424428 4.751311 4.184295 2.135286 34 H 4.108079 4.774543 5.743734 0.976449 3.174348 35 H 2.853261 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199907 10.607933 6.017332 6.769675 37 H 4.429222 8.663761 11.308058 6.518858 7.163500 38 H 6.780964 10.743016 12.603872 7.916829 8.661683 39 H 7.116277 9.699091 9.699577 5.747094 7.376979 40 H 4.908821 7.322825 7.945550 3.584596 5.552050 41 H 6.564429 4.515917 2.595127 2.240546 3.681890 42 H 8.880127 4.510113 2.595046 5.983955 6.030362 43 H 7.353744 2.558719 4.512692 5.761683 5.398401 44 H 4.128032 2.311029 6.100186 3.362675 2.074789 45 H 3.458512 3.834248 6.737499 2.732532 2.040991 46 H 4.225582 4.648899 5.545417 2.588089 5.124801 47 H 3.521839 4.385689 6.632688 3.925127 5.936080 48 H 4.644709 3.483513 4.930926 3.323389 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375376 6.341150 0.000000 9 N 9.019463 11.061578 7.619272 0.000000 10 C 1.321260 1.358072 5.647918 9.746216 0.000000 11 C 2.204717 1.319584 5.592621 11.178469 2.084132 12 C 2.423553 3.593246 3.340199 9.959943 3.460160 13 C 3.273618 4.331231 2.941167 9.944822 4.230188 14 C 4.587166 5.834326 2.469413 10.024800 5.678488 15 C 5.694834 6.820099 3.160425 10.332940 6.692420 16 C 4.670923 6.373357 1.303110 8.881513 5.928015 17 C 5.933947 7.965163 2.304645 7.761420 7.254148 18 C 5.140750 7.267127 1.375900 6.858050 6.437799 19 C 8.085569 10.192738 6.473620 1.162818 8.901638 20 C 5.499954 7.730953 2.454549 5.391183 6.706149 21 C 6.380880 8.643404 3.723888 4.831690 7.550399 22 C 7.094451 9.343259 4.867315 3.508666 8.145991 23 C 7.033838 9.216240 5.076317 2.592560 7.976374 24 C 6.240110 8.360884 4.238349 3.511626 7.175133 25 C 5.423075 7.579052 2.857528 4.834713 6.499684 26 C 3.993680 4.247011 4.401536 11.272728 4.574376 27 C 4.330993 4.251174 5.169165 11.432375 4.625697 28 C 5.405799 4.795031 6.524594 12.744366 5.455652 29 C 6.107711 5.300736 7.194160 13.836085 6.161873 30 C 5.873906 5.293123 6.667719 13.713283 6.122775 31 C 4.886862 4.789390 5.334117 12.496529 5.381595 32 H 2.099530 2.149402 6.262771 9.416479 1.081321 33 H 3.232166 2.148167 6.087740 12.132087 3.144527 34 H 3.170857 4.892424 1.907556 8.095988 4.262611 35 H 5.080706 6.104592 3.318466 10.928647 6.122773 36 H 6.794626 8.857530 3.347899 7.720115 8.104358 37 H 6.739605 8.973693 4.064447 5.637740 7.944497 38 H 7.913297 10.150585 5.828676 3.485939 8.936278 39 H 6.520315 8.504423 4.881304 3.491962 7.321303 40 H 5.048324 7.074847 2.508211 5.652096 6.090977 41 H 4.104031 4.282644 4.916500 10.620903 4.393507 42 H 7.047717 6.010603 8.270986 14.835609 6.974882 43 H 6.678201 5.999551 7.427549 14.627653 6.913153 44 H 3.256401 3.979087 4.063094 10.900295 4.124873 45 H 2.506531 4.195760 2.736969 9.142533 3.746151 46 H 5.570236 6.812845 2.964501 9.588489 6.541284 47 H 6.602709 7.828141 3.475373 10.541073 7.667527 48 H 6.034201 6.809734 4.161719 11.278793 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914666 2.552179 1.532915 0.000000 16 C 5.405358 2.952297 2.506307 1.501619 2.481513 17 C 7.150879 4.730080 4.783746 3.914677 4.694595 18 C 6.590867 4.327563 4.230882 3.663403 4.349265 19 C 10.221034 8.882976 8.861730 8.894289 9.233787 20 C 7.277402 5.294033 5.231031 4.918118 5.468129 21 C 8.253116 6.317516 6.466840 6.131350 6.768044 22 C 9.116565 7.394225 7.528693 7.325893 7.875906 23 C 9.111756 7.595107 7.563949 7.518565 7.907932 24 C 8.235310 6.768342 6.540725 6.572193 6.834904 25 C 7.275268 5.577296 5.290912 5.211967 5.527394 26 C 3.188174 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136837 5.146981 30 C 4.240305 4.364080 3.843954 4.426715 4.675321 31 C 3.591782 3.091886 2.557151 3.118659 3.631003 32 H 3.127989 4.446416 5.156199 6.579652 7.535395 33 H 1.080788 2.853931 3.505575 4.809976 5.814144 34 H 4.282808 2.642695 1.921562 2.497050 3.079451 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072151 5.684328 5.842789 4.953398 5.700148 37 H 8.499232 6.460290 6.755590 6.299392 7.056411 38 H 9.950480 8.249558 8.489065 8.260850 8.862813 39 H 8.485724 7.238756 6.889367 7.048739 7.169120 40 H 6.737002 5.109285 4.582964 4.582312 4.738360 41 H 3.799900 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191297 6.119752 43 H 4.920550 5.047144 4.693797 5.099733 5.388940 44 H 2.746481 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180795 46 H 5.955939 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218075 5.720987 10.219640 6.713637 27 C 4.871668 7.220419 6.527387 10.446383 7.324446 28 C 6.132547 8.521000 7.886759 11.780872 8.709601 29 C 6.577331 8.975919 8.529581 12.832526 9.505161 30 C 5.863231 8.196114 7.934668 12.657112 9.049311 31 C 4.511314 6.823766 6.573833 11.418096 7.715334 32 H 6.709688 7.846623 6.941184 8.667717 6.993596 33 H 5.682923 7.575800 7.146218 11.145571 7.982353 34 H 2.442891 4.162612 3.138759 7.033591 3.729523 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120238 6.251181 9.678280 6.859640 42 H 7.645710 10.047731 9.610019 13.848986 10.578391 43 H 6.506570 8.755397 8.635980 13.553268 9.826391 44 H 3.375466 5.095132 4.964195 9.808033 6.071045 45 H 2.547180 3.860271 3.476798 8.050800 4.410023 46 H 2.756530 4.804561 4.176135 8.526359 5.058088 47 H 2.705175 4.535852 4.423700 9.433423 5.598724 48 H 3.435112 5.728542 5.400638 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963627 7.864577 6.662482 27 C 8.640946 9.537846 9.292107 8.082248 7.010794 28 C 10.027323 10.922803 10.652762 9.422826 8.377766 29 C 10.787114 11.783687 11.641020 10.465438 9.337213 30 C 10.268327 11.367645 11.388509 10.305500 9.085041 31 C 8.911246 10.036676 10.119144 9.086602 7.831772 32 H 7.742236 8.164440 7.888709 7.145808 6.668416 33 H 8.991494 9.939591 9.986778 9.087240 8.046052 34 H 5.048913 5.935818 5.782129 4.674054 3.489234 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973112 8.595519 7.334661 6.366742 42 H 11.866049 12.850358 12.678667 11.483597 10.378630 43 H 10.999374 12.151554 12.255785 11.218370 9.964487 44 H 7.016467 8.170921 8.492103 7.731329 6.503124 45 H 5.328551 6.429557 6.742493 6.043626 4.859912 46 H 6.422597 7.400975 7.263566 6.095619 4.868587 47 H 6.813660 7.961506 8.092920 7.108685 5.797736 48 H 7.822454 8.914987 8.895382 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460624 6.260283 7.057580 7.125571 33 H 3.000164 3.427932 3.797846 3.820748 3.430391 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758778 4.045720 5.007424 5.058568 4.098276 36 H 7.272182 8.295802 9.591879 10.016887 9.192556 37 H 8.274259 9.082168 10.454834 11.099893 10.456298 38 H 9.984002 10.556221 11.941818 12.773662 12.313376 39 H 8.093610 8.125639 9.411456 10.547167 10.529605 40 H 5.852839 6.089165 7.434679 8.441334 8.278032 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330109 3.688422 4.793550 5.499669 5.265418 47 H 4.012442 4.753061 5.687582 6.012124 5.443942 48 H 2.666550 3.209199 3.973681 4.293693 3.897989 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888548 4.860072 0.000000 35 H 2.817954 7.099217 4.752645 3.499154 0.000000 36 H 7.822141 8.645536 8.506083 5.200999 5.216191 37 H 9.076258 8.204501 9.175973 5.577193 6.812329 38 H 10.968140 8.909830 10.780425 6.957708 8.937257 39 H 9.388508 7.201563 9.357912 4.970948 8.063244 40 H 7.082249 6.331669 7.461555 2.719903 5.603258 41 H 3.370755 5.081259 3.987904 3.169894 4.529553 42 H 3.392128 7.823587 4.583122 6.932386 6.068620 43 H 2.137027 7.935695 3.984623 6.554314 4.568290 44 H 2.780797 5.160711 2.713974 3.632724 2.584770 45 H 4.089258 4.593531 3.805504 2.543561 3.046176 46 H 4.263646 7.273949 6.122480 2.643116 3.063190 47 H 4.440394 8.506655 6.753645 3.897119 2.522328 48 H 3.087824 7.768078 5.614741 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745219 10.012457 7.276046 5.403251 42 H 11.085199 12.184456 13.844611 11.523570 9.463389 43 H 9.702891 11.103594 13.066256 11.494741 9.198127 44 H 5.982621 7.017726 8.972883 8.257086 6.076036 45 H 4.760315 5.417550 7.242155 6.630686 4.570599 46 H 5.820743 6.868737 8.433144 6.315159 3.972587 47 H 5.435614 7.015766 8.903291 7.513979 5.114635 48 H 6.733551 8.114914 9.912822 8.025282 5.639139 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526573 6.465208 6.100841 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930396 4.837828 48 H 3.563345 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920659440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376919535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3343 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1492. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000003082 -0.000002101 2 9 -0.000000328 -0.000001426 -0.000000943 3 9 0.000002413 0.000002881 0.000001475 4 8 0.000000727 0.000000808 0.000000381 5 7 -0.000001938 0.000000515 0.000001163 6 7 -0.000002377 0.000001395 0.000001386 7 7 -0.000002492 0.000002231 0.000002344 8 7 0.000000447 -0.000000898 -0.000000726 9 7 -0.000000325 0.000001596 0.000001215 10 6 -0.000002699 0.000002319 0.000002213 11 6 -0.000002272 0.000001216 0.000001477 12 6 -0.000001274 -0.000000214 0.000000101 13 6 0.000000143 -0.000000157 -0.000000125 14 6 0.000000848 -0.000001139 -0.000001136 15 6 0.000002382 -0.000001039 -0.000001318 16 6 0.000000415 -0.000001648 -0.000001194 17 6 -0.000000562 -0.000002709 -0.000001771 18 6 -0.000000141 -0.000001463 -0.000001107 19 6 -0.000000348 0.000001057 0.000000790 20 6 -0.000000226 -0.000000855 -0.000000529 21 6 -0.000001010 -0.000001292 -0.000000647 22 6 -0.000001037 -0.000000706 -0.000000227 23 6 -0.000000228 0.000000407 0.000000375 24 6 0.000000589 0.000000864 0.000000552 25 6 0.000000561 0.000000245 0.000000010 26 6 0.000000644 0.000000338 0.000000076 27 6 0.000001378 0.000001427 0.000000683 28 6 0.000001777 0.000001826 0.000000813 29 6 0.000001426 0.000001120 0.000000481 30 6 0.000000727 0.000000025 -0.000000159 31 6 0.000000399 -0.000000366 -0.000000396 32 1 -0.000003028 0.000002939 0.000002837 33 1 -0.000002124 0.000000916 0.000001070 34 1 0.000000508 0.000000475 0.000000254 35 1 0.000000469 -0.000001882 -0.000001455 36 1 -0.000000919 -0.000003298 -0.000002142 37 1 -0.000001626 -0.000002148 -0.000001147 38 1 -0.000001671 -0.000001043 -0.000000341 39 1 0.000001125 0.000001755 0.000000959 40 1 0.000001200 0.000000626 0.000000125 41 1 0.000001637 0.000001968 0.000001019 42 1 0.000001748 0.000001462 0.000000608 43 1 0.000000487 -0.000000552 -0.000000507 44 1 -0.000001785 -0.000000965 -0.000000268 45 1 -0.000001735 -0.000000707 -0.000000062 46 1 0.000002818 -0.000000310 -0.000000902 47 1 0.000002849 -0.000001765 -0.000001973 48 1 0.000002775 -0.000000750 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 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 0.000000035 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 15 107 DE= -1.00D-11 DEPred=-8.81D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 Eigenvalues --- 0.00252 0.00285 0.00324 0.00439 0.00859 Eigenvalues --- 0.01013 0.01213 0.01356 0.01501 0.01629 Eigenvalues --- 0.01827 0.01914 0.02059 0.02068 0.02088 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02183 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02230 0.02239 0.02245 0.02266 0.02438 Eigenvalues --- 0.02488 0.02553 0.03231 0.03400 0.04532 Eigenvalues --- 0.04551 0.04781 0.05263 0.05500 0.05534 Eigenvalues --- 0.05661 0.06018 0.06383 0.06573 0.07179 Eigenvalues --- 0.07391 0.08233 0.09075 0.09364 0.12711 Eigenvalues --- 0.14940 0.15478 0.15838 0.15974 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16014 0.16042 0.16114 0.17037 0.18360 Eigenvalues --- 0.19350 0.20994 0.21231 0.22025 0.22173 Eigenvalues --- 0.22927 0.22955 0.23294 0.23544 0.23820 Eigenvalues --- 0.24133 0.24413 0.24756 0.24975 0.24980 Eigenvalues --- 0.25013 0.25168 0.25419 0.25882 0.26990 Eigenvalues --- 0.28619 0.29004 0.29705 0.30389 0.31644 Eigenvalues --- 0.32516 0.32766 0.33496 0.34429 0.34496 Eigenvalues --- 0.34654 0.34739 0.34899 0.35268 0.35341 Eigenvalues --- 0.35360 0.35391 0.35408 0.35439 0.35454 Eigenvalues --- 0.35677 0.35904 0.35988 0.36115 0.36519 Eigenvalues --- 0.39316 0.41151 0.41529 0.41883 0.42320 Eigenvalues --- 0.42948 0.44152 0.45392 0.46255 0.46542 Eigenvalues --- 0.46733 0.46929 0.47057 0.47251 0.47744 Eigenvalues --- 0.47869 0.48003 0.48706 0.51170 0.51765 Eigenvalues --- 0.52657 0.53177 0.54325 0.55563 0.59010 Eigenvalues --- 0.63879 0.64993 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.28745261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52210123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.286663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972880 6.691882 2 9 0 -2.042499 10.785557 2.824372 3 9 0 2.437553 9.519135 0.032417 4 8 0 1.047521 8.397420 4.476814 5 7 0 1.088616 11.135373 5.110544 6 7 0 2.078640 10.843445 5.978902 7 7 0 2.756065 12.416608 4.498239 8 7 0 -0.525811 7.362376 6.471547 9 7 0 3.815708 4.289777 11.927155 10 6 0 3.051727 11.639089 5.571741 11 6 0 1.512243 12.064730 4.232926 12 6 0 -0.149025 10.399696 5.133796 13 6 0 -0.089735 9.166105 4.189697 14 6 0 -1.387741 8.311802 4.361173 15 6 0 -1.367156 7.088611 3.437481 16 6 0 -1.515319 7.866024 5.789412 17 6 0 -2.201022 7.294468 8.052826 18 6 0 -0.885717 7.039710 7.759744 19 6 0 3.020135 4.760554 11.221763 20 6 0 0.115653 6.462883 8.663406 21 6 0 -0.086656 6.433756 10.050953 22 6 0 0.860682 5.874089 10.893468 23 6 0 2.039618 5.337500 10.355804 24 6 0 2.257465 5.370846 8.971705 25 6 0 1.301101 5.929655 8.137432 26 6 0 0.045826 9.650212 2.755025 27 6 0 1.187287 9.343377 2.014958 28 6 0 1.327446 9.829056 0.722526 29 6 0 0.361938 10.624955 0.121475 30 6 0 -0.782145 10.938182 0.849594 31 6 0 -0.919450 10.450143 2.139858 32 1 0 4.009162 11.663273 6.073726 33 1 0 0.888021 12.447570 3.438016 34 1 0 0.883794 7.976147 5.342363 35 1 0 -2.247599 8.940688 4.114306 36 1 0 -2.738618 7.099962 8.970157 37 1 0 -0.983359 6.870279 10.480064 38 1 0 0.701965 5.856555 11.966865 39 1 0 3.172417 4.956760 8.560389 40 1 0 1.461721 5.952135 7.064903 41 1 0 1.964086 8.734169 2.460244 42 1 0 0.507698 10.988524 -0.889981 43 1 0 -1.569452 11.556200 0.430759 44 1 0 -0.968703 11.062316 4.851985 45 1 0 -0.299198 10.072554 6.164126 46 1 0 -0.480907 6.483539 3.640647 47 1 0 -2.257151 6.472972 3.592358 48 1 0 -1.339877 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892664 5.497202 2.810639 0.000000 6 N 5.873971 5.190202 6.102728 3.050002 1.348857 7 N 7.592664 5.337451 5.332951 4.367317 2.190175 8 N 2.554329 5.226892 7.409151 2.743291 4.323680 9 N 9.347558 12.624358 13.066380 8.946685 10.038198 10 C 7.160620 5.850444 5.962845 3.965365 2.078518 11 C 6.566331 4.031936 4.998053 3.704674 1.346617 12 C 4.052662 3.011241 5.787041 2.423316 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745288 3.807808 5.654884 2.936641 5.020582 16 C 1.737581 4.194408 7.176417 2.928044 4.234381 17 C 1.716066 6.288845 9.528509 4.955543 5.850752 18 C 2.542776 6.302969 8.769450 4.044554 5.262196 19 C 8.187575 11.508567 12.173124 7.912796 9.039695 20 C 3.981365 7.578751 9.445944 4.705143 5.949929 21 C 4.703010 8.659502 10.782497 6.017754 6.920557 22 C 6.077383 9.882373 11.564398 6.897504 7.821463 23 C 6.762400 10.152215 11.145256 6.701484 7.876071 24 C 6.290490 9.251946 9.856551 5.552312 7.035947 25 C 4.973135 7.936502 8.936842 4.422024 6.025505 26 C 5.250413 2.378007 3.626311 2.353176 2.973480 27 C 6.422952 3.628575 2.350430 2.641042 3.578217 28 C 7.600883 4.085240 1.343368 4.027731 4.584562 29 C 7.841016 3.621154 2.353497 4.939727 5.067484 30 C 6.915768 2.347666 3.612191 4.791646 4.657717 31 C 5.583106 1.357314 4.071554 3.680218 3.650594 32 H 7.942145 6.924687 6.600356 4.689055 3.120255 33 H 6.760065 3.424441 4.751304 4.184287 2.135287 34 H 4.108086 4.774543 5.743735 0.976449 3.174335 35 H 2.853263 2.260429 6.240758 3.359221 4.115758 36 H 2.453349 7.199922 10.607937 6.017340 6.769703 37 H 4.429220 8.663764 11.308067 6.518868 7.163508 38 H 6.780964 10.743013 12.603880 7.916835 8.661672 39 H 7.116278 9.699079 9.699567 5.747079 7.376918 40 H 4.908822 7.322816 7.945538 3.584576 5.551998 41 H 6.564433 4.515917 2.595127 2.240546 3.681890 42 H 8.880135 4.510113 2.595046 5.983955 6.030368 43 H 7.353757 2.558719 4.512693 5.761683 5.398407 44 H 4.128075 2.311028 6.100182 3.362675 2.074789 45 H 3.458546 3.834244 6.737501 2.732534 2.040991 46 H 4.225564 4.648896 5.545409 2.588089 5.124798 47 H 3.521806 4.385690 6.632687 3.925127 5.936079 48 H 4.644691 3.483509 4.930926 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375351 6.341129 0.000000 9 N 9.019406 11.061511 7.619273 0.000000 10 C 1.321260 1.358072 5.647893 9.746145 0.000000 11 C 2.204717 1.319584 5.592604 11.178417 2.084132 12 C 2.423553 3.593246 3.340188 9.959918 3.460160 13 C 3.273618 4.331230 2.941162 9.944813 4.230187 14 C 4.587162 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820097 3.160438 10.332963 6.692417 16 C 4.670919 6.373356 1.303110 8.881513 5.928011 17 C 5.933962 7.965182 2.304646 7.761420 7.254164 18 C 5.140740 7.267120 1.375900 6.858050 6.437788 19 C 8.085516 10.192678 6.473621 1.162818 8.901573 20 C 5.499928 7.730928 2.454549 5.391183 6.706120 21 C 6.380867 8.643391 3.723888 4.831690 7.550383 22 C 7.094426 9.343232 4.867315 3.508665 8.145961 23 C 7.033791 9.216189 5.076317 2.592560 7.976318 24 C 6.240047 8.360817 4.238350 3.511626 7.175060 25 C 5.423020 7.578998 2.857529 4.834713 6.499623 26 C 3.993685 4.247015 4.401533 11.272722 4.574381 27 C 4.331000 4.251176 5.169163 11.432371 4.625704 28 C 5.405808 4.795038 6.524593 12.744363 5.455662 29 C 6.107720 5.300747 7.194159 13.836079 6.161885 30 C 5.873914 5.293136 6.667717 13.713275 6.122787 31 C 4.886868 4.789400 5.334115 12.496520 5.381603 32 H 2.099530 2.149401 6.262743 9.416395 1.081321 33 H 3.232165 2.148167 6.087727 12.132041 3.144527 34 H 3.170841 4.892406 1.907553 8.095983 4.262592 35 H 5.080703 6.104595 3.318465 10.928645 6.122772 36 H 6.794649 8.857558 3.347899 7.720115 8.104382 37 H 6.739610 8.973700 4.064446 5.637740 7.944501 38 H 7.913280 10.150567 5.828675 3.485938 8.936257 39 H 6.520236 8.504337 4.881305 3.491963 7.321209 40 H 5.048256 7.074779 2.508213 5.652096 6.090902 41 H 4.104037 4.282641 4.916498 10.620901 4.393510 42 H 7.047727 6.010615 8.270984 14.835604 6.974896 43 H 6.678209 5.999565 7.427547 14.627644 6.913165 44 H 3.256401 3.979088 4.063089 10.900271 4.124873 45 H 2.506530 4.195760 2.736955 9.142509 3.746151 46 H 5.570232 6.812838 2.964518 9.588520 6.541278 47 H 6.602705 7.828140 3.475386 10.541101 7.667523 48 H 6.034202 6.809736 4.161730 11.278817 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730103 4.783756 3.914677 4.694585 18 C 6.590864 4.327566 4.230884 3.663404 4.349269 19 C 10.220987 8.882953 8.861722 8.894292 9.233809 20 C 7.277384 5.294025 5.231029 4.918120 5.468140 21 C 8.253108 6.317516 6.466842 6.131351 6.768052 22 C 9.116545 7.394218 7.528692 7.325895 7.875918 23 C 9.111717 7.595087 7.563942 7.518567 7.907951 24 C 8.235258 6.768315 6.540714 6.572196 6.834928 25 C 7.275225 5.577272 5.290902 5.211970 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004008 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165969 4.686673 3.803839 4.786863 4.705518 29 C 4.505572 5.043330 4.345421 5.136837 5.146978 30 C 4.240314 4.364080 3.843954 4.426716 4.675318 31 C 3.591790 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579647 7.535391 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282793 2.642690 1.921561 2.497053 3.079460 35 H 4.889798 2.751740 2.170915 1.093524 2.159505 36 H 8.072181 5.684356 5.842800 4.953398 5.700135 37 H 8.499240 6.460300 6.755597 6.299391 7.056412 38 H 9.950468 8.249555 8.489066 8.260851 8.862823 39 H 8.485656 7.238721 6.889352 7.048742 7.169149 40 H 6.736948 5.109254 4.582949 4.582316 4.738387 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330245 6.088012 5.429666 6.191297 6.119749 43 H 4.920561 5.047144 4.693797 5.099734 5.388937 44 H 2.746482 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955933 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219634 6.713636 27 C 4.871668 7.220424 6.527388 10.446380 7.324446 28 C 6.132548 8.521005 7.886760 11.780869 8.709601 29 C 6.577332 8.975925 8.529583 12.832521 9.505161 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511316 6.823775 6.573835 11.418088 7.715333 32 H 6.709681 7.846635 6.941169 8.667640 6.993562 33 H 5.682928 7.575825 7.146218 11.145530 7.982339 34 H 2.442893 4.162619 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678278 6.859641 42 H 7.645711 10.047737 9.610021 13.848982 10.578391 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375477 5.095162 4.964203 9.808013 6.071042 45 H 2.547182 3.860297 3.476801 8.050777 4.410015 46 H 2.756531 4.804553 4.176142 8.526388 5.058105 47 H 2.705172 4.535833 4.423701 9.433448 5.598735 48 H 3.435112 5.728533 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864569 6.662475 27 C 8.640951 9.537849 9.292105 8.082240 7.010787 28 C 10.027327 10.922807 10.652760 9.422820 8.377760 29 C 10.787117 11.783688 11.641016 10.465431 9.337207 30 C 10.268328 11.367644 11.388504 10.305492 9.085034 31 C 8.911247 10.036674 10.119138 9.086593 7.831765 32 H 7.742216 8.164404 7.888643 7.145723 6.668347 33 H 8.991490 9.939576 9.986744 9.087196 8.046016 34 H 5.048917 5.935820 5.782126 4.674045 3.489224 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973117 8.595518 7.334654 6.366735 42 H 11.866053 12.850359 12.678664 11.483591 10.378624 43 H 10.999374 12.151552 12.255779 11.218362 9.964481 44 H 7.016469 8.170916 8.492086 7.731306 6.503106 45 H 5.328550 6.429550 6.742474 6.043599 4.859887 46 H 6.422611 7.400994 7.263593 6.095650 4.868616 47 H 6.813665 7.961517 8.092942 7.108714 5.797762 48 H 7.822462 8.914999 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260295 7.057594 7.125584 33 H 3.000163 3.427926 3.797841 3.820750 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192566 37 H 8.274266 9.082176 10.454842 11.099899 10.456303 38 H 9.984005 10.556226 11.941824 12.773665 12.313377 39 H 8.093597 8.125627 9.411445 10.547156 10.529594 40 H 5.852827 6.089152 7.434668 8.441324 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406182 46 H 3.330104 3.688415 4.793543 5.499662 5.265412 47 H 4.012442 4.753059 5.687581 6.012123 5.443942 48 H 2.666549 3.209199 3.973681 4.293691 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421699 0.000000 33 H 2.990297 4.159761 0.000000 34 H 4.430393 4.888529 4.860060 0.000000 35 H 2.817956 7.099215 4.752652 3.499155 0.000000 36 H 7.822152 8.645557 8.506116 5.201006 5.216192 37 H 9.076262 8.204503 9.175984 5.577202 6.812325 38 H 10.968140 8.909804 10.780416 6.957713 8.937253 39 H 9.388495 7.201455 9.357853 4.970934 8.063244 40 H 7.082239 6.331586 7.461509 2.719884 5.603260 41 H 3.370755 5.081264 3.987894 3.169895 4.529554 42 H 3.392128 7.823603 4.583124 6.932386 6.068623 43 H 2.137027 7.935709 3.984633 6.554314 4.568293 44 H 2.780794 5.160712 2.713975 3.632720 2.584773 45 H 4.089256 4.593530 3.805504 2.543558 3.046169 46 H 4.263641 7.273942 6.122474 2.643128 3.063190 47 H 4.440394 8.506650 6.753648 3.897126 2.522329 48 H 3.087821 7.768080 5.614741 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745229 10.012465 7.276033 5.403237 42 H 11.085207 12.184462 13.844614 11.523559 9.463380 43 H 9.702902 11.103597 13.066255 11.494729 9.198119 44 H 5.982657 7.017739 8.972881 8.257055 6.076011 45 H 4.760345 5.417561 7.242152 6.630651 4.570567 46 H 5.820731 6.868744 8.433161 6.315196 3.972622 47 H 5.435591 7.015760 8.903298 7.514016 5.114670 48 H 6.733539 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526567 6.465201 6.100835 4.761353 4.391126 47 H 4.920725 6.937288 6.025599 4.930400 4.837826 48 H 3.563347 5.200212 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921903025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378163274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3590 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000235 -0.000003036 -0.000002127 2 9 -0.000000311 -0.000001464 -0.000000955 3 9 0.000002398 0.000002899 0.000001479 4 8 0.000000675 0.000000805 0.000000375 5 7 -0.000001917 0.000000805 0.000000895 6 7 -0.000002193 0.000001294 0.000001610 7 7 -0.000002865 0.000002257 0.000002151 8 7 0.000000334 -0.000000981 -0.000000743 9 7 -0.000000319 0.000001539 0.000001227 10 6 -0.000002711 0.000002175 0.000002357 11 6 -0.000002171 0.000001314 0.000001386 12 6 -0.000001451 -0.000000382 0.000000122 13 6 0.000000355 -0.000000046 -0.000000107 14 6 0.000000758 -0.000001299 -0.000001069 15 6 0.000002455 -0.000000997 -0.000001324 16 6 0.000000292 -0.000001549 -0.000001272 17 6 -0.000000480 -0.000002611 -0.000001766 18 6 -0.000000131 -0.000001528 -0.000001021 19 6 -0.000000310 0.000001100 0.000000815 20 6 -0.000000179 -0.000000837 -0.000000584 21 6 -0.000001000 -0.000001311 -0.000000704 22 6 -0.000001040 -0.000000671 -0.000000225 23 6 -0.000000278 0.000000402 0.000000364 24 6 0.000000509 0.000000890 0.000000461 25 6 0.000000580 0.000000263 0.000000066 26 6 0.000000684 0.000000323 0.000000063 27 6 0.000001369 0.000001438 0.000000677 28 6 0.000001786 0.000001785 0.000000874 29 6 0.000001416 0.000001141 0.000000459 30 6 0.000000754 0.000000023 -0.000000198 31 6 0.000000379 -0.000000375 -0.000000321 32 1 -0.000002977 0.000002959 0.000002865 33 1 -0.000002040 0.000000842 0.000001204 34 1 0.000000541 0.000000479 0.000000231 35 1 0.000000444 -0.000001895 -0.000001461 36 1 -0.000000911 -0.000003303 -0.000002141 37 1 -0.000001622 -0.000002146 -0.000001123 38 1 -0.000001669 -0.000001039 -0.000000332 39 1 0.000001127 0.000001723 0.000000962 40 1 0.000001187 0.000000596 0.000000161 41 1 0.000001614 0.000001995 0.000001026 42 1 0.000001743 0.000001460 0.000000615 43 1 0.000000473 -0.000000554 -0.000000518 44 1 -0.000001738 -0.000000977 -0.000000247 45 1 -0.000001719 -0.000000652 -0.000000062 46 1 0.000002783 -0.000000301 -0.000000921 47 1 0.000002830 -0.000001789 -0.000001984 48 1 0.000002783 -0.000000768 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001411 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 0.000000028 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 15 108 DE= -1.27D-11 DEPred=-9.29D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00231 0.00287 0.00321 0.00450 0.00859 Eigenvalues --- 0.01013 0.01205 0.01356 0.01519 0.01629 Eigenvalues --- 0.01827 0.01914 0.02060 0.02068 0.02094 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02231 0.02238 0.02245 0.02267 0.02441 Eigenvalues --- 0.02488 0.02552 0.03232 0.03400 0.04542 Eigenvalues --- 0.04565 0.04783 0.05266 0.05500 0.05538 Eigenvalues --- 0.05662 0.06014 0.06434 0.06585 0.07175 Eigenvalues --- 0.07382 0.08242 0.09079 0.09364 0.12716 Eigenvalues --- 0.14957 0.15495 0.15838 0.15974 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16015 0.16042 0.16114 0.17028 0.18360 Eigenvalues --- 0.19347 0.20982 0.21229 0.22027 0.22181 Eigenvalues --- 0.22922 0.22950 0.23310 0.23541 0.23820 Eigenvalues --- 0.24138 0.24433 0.24757 0.24974 0.24980 Eigenvalues --- 0.25014 0.25168 0.25420 0.25883 0.26981 Eigenvalues --- 0.28610 0.29020 0.29718 0.30396 0.31653 Eigenvalues --- 0.32526 0.32770 0.33504 0.34429 0.34497 Eigenvalues --- 0.34653 0.34739 0.34899 0.35268 0.35335 Eigenvalues --- 0.35360 0.35391 0.35407 0.35441 0.35454 Eigenvalues --- 0.35678 0.35903 0.35988 0.36128 0.36525 Eigenvalues --- 0.39323 0.41155 0.41505 0.41888 0.42321 Eigenvalues --- 0.42945 0.44150 0.45392 0.46258 0.46549 Eigenvalues --- 0.46741 0.46929 0.47062 0.47256 0.47743 Eigenvalues --- 0.47863 0.47999 0.48692 0.51167 0.51662 Eigenvalues --- 0.52659 0.53170 0.54331 0.55581 0.59006 Eigenvalues --- 0.63882 0.65124 1.26147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.35219333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30702047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 -0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 -0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 -0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.503865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972914 6.691894 2 9 0 -2.042501 10.785545 2.824365 3 9 0 2.437564 9.519139 0.032425 4 8 0 1.047527 8.397427 4.476820 5 7 0 1.088604 11.135387 5.110539 6 7 0 2.078633 10.843469 5.978895 7 7 0 2.756040 12.416637 4.498228 8 7 0 -0.525809 7.362370 6.471547 9 7 0 3.815694 4.289732 11.927145 10 6 0 3.051712 11.639122 5.571731 11 6 0 1.512221 12.064748 4.232919 12 6 0 -0.149030 10.399700 5.133795 13 6 0 -0.089732 9.166106 4.189699 14 6 0 -1.387736 8.311798 4.361174 15 6 0 -1.367141 7.088603 3.437487 16 6 0 -1.515314 7.866027 5.789415 17 6 0 -2.201012 7.294501 8.052838 18 6 0 -0.885713 7.039719 7.759749 19 6 0 3.020125 4.760518 11.221755 20 6 0 0.115654 6.462881 8.663408 21 6 0 -0.086647 6.433764 10.050956 22 6 0 0.860687 5.874087 10.893469 23 6 0 2.039612 5.337477 10.355800 24 6 0 2.257451 5.370813 8.971700 25 6 0 1.301091 5.929633 8.137429 26 6 0 0.045830 9.650211 2.755026 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327454 9.829056 0.722530 29 6 0 0.361943 10.624948 0.121475 30 6 0 -0.782143 10.938172 0.849590 31 6 0 -0.919448 10.450135 2.139855 32 1 0 4.009148 11.663315 6.073714 33 1 0 0.887993 12.447581 3.438010 34 1 0 0.883798 7.976150 5.342367 35 1 0 -2.247595 8.940679 4.114301 36 1 0 -2.738605 7.100009 8.970173 37 1 0 -0.983341 6.870303 10.480071 38 1 0 0.701977 5.856560 11.966866 39 1 0 3.172394 4.956710 8.560380 40 1 0 1.461705 5.952105 7.064899 41 1 0 1.964095 8.734177 2.460252 42 1 0 0.507704 10.988515 -0.889983 43 1 0 -1.569452 11.556184 0.430752 44 1 0 -0.968714 11.062312 4.851984 45 1 0 -0.299198 10.072559 6.164126 46 1 0 -0.480891 6.483535 3.640661 47 1 0 -2.257135 6.472961 3.592362 48 1 0 -1.339857 7.401343 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402619 3.892660 5.497199 2.810642 0.000000 6 N 5.873952 5.190199 6.102720 3.050004 1.348857 7 N 7.592638 5.337441 5.332947 4.367324 2.190175 8 N 2.554329 5.226894 7.409152 2.743294 4.323695 9 N 9.347558 12.624367 13.066381 8.946689 10.038234 10 C 7.160599 5.850438 5.962836 3.965371 2.078518 11 C 6.566303 4.031927 4.998053 3.704682 1.346617 12 C 4.052635 3.011241 5.787040 2.423316 1.439971 13 C 4.016562 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829681 15 C 3.745304 3.807809 5.654886 2.936640 5.020582 16 C 1.737580 4.194405 7.176417 2.928044 4.234381 17 C 1.716066 6.288835 9.528506 4.955537 5.850736 18 C 2.542776 6.302967 8.769449 4.044553 5.262200 19 C 8.187575 11.508575 12.173125 7.912799 9.039729 20 C 3.981365 7.578752 9.445944 4.705143 5.949944 21 C 4.703010 8.659502 10.782493 6.017750 6.920564 22 C 6.077384 9.882376 11.564395 6.897502 7.821478 23 C 6.762400 10.152221 11.145256 6.701487 7.876099 24 C 6.290489 9.251954 9.856555 5.552320 7.035985 25 C 4.973134 7.936507 8.936847 4.422032 6.025537 26 C 5.250405 2.378007 3.626311 2.353176 2.973477 27 C 6.422947 3.628575 2.350430 2.641042 3.578215 28 C 7.600878 4.085240 1.343368 4.027731 4.584558 29 C 7.841009 3.621154 2.353497 4.939728 5.067479 30 C 6.915759 2.347666 3.612191 4.791646 4.657711 31 C 5.583096 1.357314 4.071554 3.680218 3.650590 32 H 7.942127 6.924681 6.600344 4.689061 3.120255 33 H 6.760034 3.424430 4.751311 4.184294 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174346 35 H 2.853261 2.260427 6.240757 3.359221 4.115758 36 H 2.453349 7.199909 10.607934 6.017334 6.769681 37 H 4.429221 8.663762 11.308060 6.518861 7.163503 38 H 6.780964 10.743016 12.603874 7.916830 8.661682 39 H 7.116277 9.699088 9.699575 5.747091 7.376967 40 H 4.908821 7.322822 7.945547 3.584591 5.552039 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030362 43 H 7.353747 2.558719 4.512692 5.761683 5.398401 44 H 4.128040 2.311029 6.100186 3.362675 2.074789 45 H 3.458519 3.834248 6.737499 2.732532 2.040991 46 H 4.225578 4.648898 5.545416 2.588089 5.124801 47 H 3.521833 4.385689 6.632688 3.925127 5.936080 48 H 4.644706 3.483512 4.930926 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375372 6.341147 0.000000 9 N 9.019453 11.061567 7.619272 0.000000 10 C 1.321260 1.358072 5.647914 9.746204 0.000000 11 C 2.204717 1.319584 5.592618 11.178460 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273618 4.331231 2.941166 9.944820 4.230188 14 C 4.587165 5.834326 2.469414 10.024800 5.678488 15 C 5.694833 6.820098 3.160428 10.332945 6.692419 16 C 4.670923 6.373357 1.303110 8.881513 5.928014 17 C 5.933951 7.965168 2.304645 7.761420 7.254153 18 C 5.140749 7.267127 1.375899 6.858050 6.437798 19 C 8.085560 10.192728 6.473620 1.162818 8.901627 20 C 5.499950 7.730949 2.454549 5.391183 6.706144 21 C 6.380879 8.643404 3.723888 4.831690 7.550398 22 C 7.094448 9.343256 4.867315 3.508666 8.145988 23 C 7.033830 9.216231 5.076317 2.592560 7.976364 24 C 6.240098 8.360872 4.238349 3.511626 7.175119 25 C 5.423065 7.579043 2.857528 4.834713 6.499673 26 C 3.993680 4.247012 4.401535 11.272727 4.574376 27 C 4.330994 4.251175 5.169165 11.432375 4.625698 28 C 5.405800 4.795032 6.524594 12.744366 5.455653 29 C 6.107712 5.300738 7.194160 13.836084 6.161874 30 C 5.873907 5.293124 6.667719 13.713282 6.122776 31 C 4.886863 4.789391 5.334117 12.496527 5.381596 32 H 2.099530 2.149402 6.262766 9.416465 1.081321 33 H 3.232166 2.148167 6.087738 12.132079 3.144527 34 H 3.170855 4.892422 1.907555 8.095987 4.262608 35 H 5.080706 6.104593 3.318466 10.928647 6.122773 36 H 6.794632 8.857536 3.347899 7.720115 8.104364 37 H 6.739608 8.973697 4.064447 5.637740 7.944500 38 H 7.913296 10.150583 5.828676 3.485938 8.936277 39 H 6.520299 8.504407 4.881304 3.491962 7.321285 40 H 5.048311 7.074834 2.508211 5.652096 6.090963 41 H 4.104031 4.282643 4.916499 10.620903 4.393508 42 H 7.047718 6.010604 8.270985 14.835608 6.974884 43 H 6.678202 5.999552 7.427548 14.627651 6.913154 44 H 3.256401 3.979087 4.063093 10.900290 4.124872 45 H 2.506531 4.195760 2.736966 9.142528 3.746151 46 H 5.570235 6.812844 2.964504 9.588495 6.541283 47 H 6.602708 7.828141 3.475376 10.541079 7.667526 48 H 6.034201 6.809734 4.161722 11.278798 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952298 2.506308 1.501619 2.481513 17 C 7.150884 4.730085 4.783748 3.914677 4.694593 18 C 6.590867 4.327564 4.230882 3.663403 4.349266 19 C 10.221026 8.882971 8.861728 8.894290 9.233791 20 C 7.277399 5.294032 5.231030 4.918119 5.468131 21 C 8.253115 6.317516 6.466841 6.131350 6.768046 22 C 9.116562 7.394224 7.528693 7.325893 7.875908 23 C 9.111750 7.595103 7.563947 7.518566 7.907936 24 C 8.235301 6.768336 6.540722 6.572194 6.834909 25 C 7.275260 5.577291 5.290909 5.211967 5.527398 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686673 3.803838 4.786863 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240306 4.364080 3.843954 4.426715 4.675320 31 C 3.591783 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156199 6.579651 7.535394 33 H 1.080788 2.853930 3.505575 4.809976 5.814144 34 H 4.282806 2.642694 1.921562 2.497051 3.079453 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072158 5.684334 5.842791 4.953398 5.700146 37 H 8.499235 6.460293 6.755592 6.299392 7.056411 38 H 9.950479 8.249558 8.489065 8.260850 8.862815 39 H 8.485711 7.238749 6.889364 7.048739 7.169126 40 H 6.736992 5.109278 4.582961 4.582312 4.738366 41 H 3.799899 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920551 5.047144 4.693797 5.099733 5.388939 44 H 2.746481 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219639 6.713637 27 C 4.871668 7.220420 6.527387 10.446382 7.324446 28 C 6.132547 8.521001 7.886759 11.780872 8.709601 29 C 6.577331 8.975920 8.529581 12.832525 9.505161 30 C 5.863231 8.196116 7.934669 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709687 7.846627 6.941183 8.667704 6.993592 33 H 5.682924 7.575805 7.146218 11.145564 7.982351 34 H 2.442891 4.162613 3.138759 7.033590 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678280 6.859640 42 H 7.645710 10.047732 9.610019 13.848985 10.578390 43 H 6.506570 8.755399 8.635980 13.553267 9.826390 44 H 3.375468 5.095138 4.964196 9.808029 6.071044 45 H 2.547180 3.860277 3.476799 8.050795 4.410021 46 H 2.756531 4.804559 4.176136 8.526364 5.058091 47 H 2.705174 4.535848 4.423700 9.433428 5.598726 48 H 3.435112 5.728540 5.400639 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662481 27 C 8.640947 9.537847 9.292107 8.082246 7.010792 28 C 10.027324 10.922804 10.652762 9.422825 8.377764 29 C 10.787115 11.783687 11.641019 10.465437 9.337211 30 C 10.268327 11.367645 11.388508 10.305498 9.085039 31 C 8.911246 10.036675 10.119143 9.086600 7.831771 32 H 7.742235 8.164435 7.888698 7.145793 6.668404 33 H 8.991494 9.939589 9.986772 9.087232 8.046045 34 H 5.048914 5.935818 5.782128 4.674052 3.489232 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595519 7.334659 6.366741 42 H 11.866050 12.850358 12.678667 11.483596 10.378628 43 H 10.999374 12.151553 12.255783 11.218369 9.964486 44 H 7.016467 8.170920 8.492099 7.731324 6.503120 45 H 5.328551 6.429556 6.742489 6.043620 4.859906 46 H 6.422600 7.400979 7.263572 6.095625 4.868593 47 H 6.813661 7.961508 8.092925 7.108691 5.797742 48 H 7.822456 8.914989 8.895386 7.770273 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547447 5.460624 6.260284 7.057582 7.125572 33 H 3.000164 3.427931 3.797846 3.820749 3.430392 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007425 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274261 9.082170 10.454836 11.099894 10.456300 38 H 9.984003 10.556222 11.941820 12.773662 12.313376 39 H 8.093608 8.125636 9.411453 10.547164 10.529603 40 H 5.852836 6.089162 7.434677 8.441331 8.278030 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330108 3.688420 4.793549 5.499667 5.265417 47 H 4.012442 4.753060 5.687582 6.012123 5.443942 48 H 2.666549 3.209199 3.973681 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421691 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888545 4.860071 0.000000 35 H 2.817954 7.099217 4.752646 3.499155 0.000000 36 H 7.822143 8.645542 8.506090 5.201000 5.216192 37 H 9.076259 8.204504 9.175976 5.577195 6.812329 38 H 10.968140 8.909828 10.780424 6.957709 8.937256 39 H 9.388505 7.201543 9.357901 4.970945 8.063244 40 H 7.082247 6.331653 7.461546 2.719899 5.603258 41 H 3.370755 5.081259 3.987903 3.169895 4.529553 42 H 3.392128 7.823588 4.583122 6.932386 6.068621 43 H 2.137027 7.935696 3.984624 6.554314 4.568290 44 H 2.780796 5.160711 2.713974 3.632723 2.584771 45 H 4.089257 4.593531 3.805504 2.543560 3.046175 46 H 4.263645 7.273948 6.122479 2.643119 3.063190 47 H 4.440393 8.506655 6.753645 3.897120 2.522328 48 H 3.087823 7.768078 5.614741 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012459 7.276043 5.403248 42 H 11.085201 12.184457 13.844612 11.523567 9.463387 43 H 9.702893 11.103595 13.066256 11.494738 9.198126 44 H 5.982628 7.017729 8.972883 8.257079 6.076030 45 H 4.760321 5.417553 7.242154 6.630678 4.570592 46 H 5.820740 6.868739 8.433147 6.315166 3.972594 47 H 5.435610 7.015765 8.903292 7.513987 5.114642 48 H 6.733548 8.114914 9.912824 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526572 6.465207 6.100840 4.761352 4.391125 47 H 4.920727 6.937289 6.025599 4.930397 4.837828 48 H 3.563345 5.200213 4.599527 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920873372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377133486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000020 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3343 633. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2941 2765. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000326 -0.000003089 -0.000002123 2 9 -0.000000324 -0.000001424 -0.000000943 3 9 0.000002415 0.000002880 0.000001471 4 8 0.000000696 0.000000791 0.000000412 5 7 -0.000001965 0.000000614 0.000001076 6 7 -0.000002298 0.000001392 0.000001442 7 7 -0.000002612 0.000002262 0.000002252 8 7 0.000000394 -0.000000882 -0.000000745 9 7 -0.000000302 0.000001576 0.000001238 10 6 -0.000002687 0.000002235 0.000002296 11 6 -0.000002246 0.000001229 0.000001461 12 6 -0.000001359 -0.000000281 0.000000113 13 6 0.000000175 -0.000000115 -0.000000108 14 6 0.000000864 -0.000001152 -0.000001104 15 6 0.000002412 -0.000001039 -0.000001319 16 6 0.000000410 -0.000001639 -0.000001211 17 6 -0.000000536 -0.000002699 -0.000001765 18 6 -0.000000149 -0.000001480 -0.000001082 19 6 -0.000000542 0.000001178 0.000000615 20 6 -0.000000204 -0.000000858 -0.000000558 21 6 -0.000000982 -0.000001321 -0.000000598 22 6 -0.000000894 -0.000000768 -0.000000277 23 6 -0.000000184 0.000000383 0.000000427 24 6 0.000000546 0.000000870 0.000000687 25 6 0.000000615 0.000000222 0.000000039 26 6 0.000000664 0.000000321 0.000000065 27 6 0.000001374 0.000001426 0.000000687 28 6 0.000001758 0.000001825 0.000000829 29 6 0.000001438 0.000001120 0.000000469 30 6 0.000000734 0.000000027 -0.000000164 31 6 0.000000396 -0.000000372 -0.000000385 32 1 -0.000003000 0.000002948 0.000002843 33 1 -0.000002083 0.000000892 0.000001125 34 1 0.000000522 0.000000499 0.000000214 35 1 0.000000464 -0.000001879 -0.000001459 36 1 -0.000000923 -0.000003305 -0.000002135 37 1 -0.000001639 -0.000002147 -0.000001149 38 1 -0.000001684 -0.000001036 -0.000000384 39 1 0.000001091 0.000001776 0.000000959 40 1 0.000001191 0.000000629 0.000000134 41 1 0.000001626 0.000001976 0.000001015 42 1 0.000001746 0.000001462 0.000000613 43 1 0.000000484 -0.000000550 -0.000000507 44 1 -0.000001763 -0.000000973 -0.000000262 45 1 -0.000001723 -0.000000689 -0.000000090 46 1 0.000002802 -0.000000301 -0.000000907 47 1 0.000002832 -0.000001781 -0.000001972 48 1 0.000002775 -0.000000754 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000040 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 15 109 DE= -4.09D-12 DEPred=-5.50D-12 R= 7.44D-01 Trust test= 7.44D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00258 0.00289 0.00327 0.00435 0.00858 Eigenvalues --- 0.01013 0.01221 0.01355 0.01494 0.01629 Eigenvalues --- 0.01827 0.01915 0.02060 0.02068 0.02086 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02230 0.02239 0.02245 0.02266 0.02439 Eigenvalues --- 0.02488 0.02554 0.03231 0.03401 0.04531 Eigenvalues --- 0.04549 0.04781 0.05263 0.05499 0.05534 Eigenvalues --- 0.05661 0.06021 0.06389 0.06573 0.07174 Eigenvalues --- 0.07380 0.08251 0.09076 0.09361 0.12713 Eigenvalues --- 0.14937 0.15479 0.15838 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16042 0.16114 0.17044 0.18366 Eigenvalues --- 0.19349 0.20980 0.21223 0.22026 0.22172 Eigenvalues --- 0.22929 0.22960 0.23295 0.23542 0.23820 Eigenvalues --- 0.24134 0.24419 0.24757 0.24975 0.24979 Eigenvalues --- 0.25013 0.25168 0.25417 0.25885 0.26972 Eigenvalues --- 0.28624 0.29007 0.29717 0.30388 0.31640 Eigenvalues --- 0.32517 0.32732 0.33495 0.34426 0.34496 Eigenvalues --- 0.34652 0.34739 0.34899 0.35269 0.35344 Eigenvalues --- 0.35361 0.35390 0.35407 0.35439 0.35455 Eigenvalues --- 0.35677 0.35904 0.35986 0.36121 0.36514 Eigenvalues --- 0.39325 0.41212 0.41505 0.41911 0.42321 Eigenvalues --- 0.42944 0.44142 0.45391 0.46201 0.46529 Eigenvalues --- 0.46742 0.46929 0.47060 0.47252 0.47753 Eigenvalues --- 0.47861 0.48001 0.48693 0.51156 0.51687 Eigenvalues --- 0.52660 0.53162 0.54320 0.55558 0.58986 Eigenvalues --- 0.63877 0.65029 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.79904884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57921422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 -0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.944529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972872 6.691880 2 9 0 -2.042497 10.785561 2.824375 3 9 0 2.437549 9.519131 0.032415 4 8 0 1.047521 8.397419 4.476813 5 7 0 1.088619 11.135372 5.110543 6 7 0 2.078644 10.843442 5.978900 7 7 0 2.756069 12.416605 4.498236 8 7 0 -0.525811 7.362379 6.471548 9 7 0 3.815709 4.289784 11.927158 10 6 0 3.051732 11.639085 5.571737 11 6 0 1.512246 12.064729 4.232925 12 6 0 -0.149023 10.399696 5.133797 13 6 0 -0.089735 9.166105 4.189698 14 6 0 -1.387742 8.311804 4.361174 15 6 0 -1.367159 7.088613 3.437480 16 6 0 -1.515319 7.866024 5.789412 17 6 0 -2.201025 7.294460 8.052824 18 6 0 -0.885718 7.039708 7.759744 19 6 0 3.020136 4.760559 11.221765 20 6 0 0.115652 6.462883 8.663407 21 6 0 -0.086660 6.433751 10.050952 22 6 0 0.860679 5.874086 10.893469 23 6 0 2.039618 5.337504 10.355805 24 6 0 2.257469 5.370855 8.971708 25 6 0 1.301104 5.929662 8.137434 26 6 0 0.045825 9.650213 2.755026 27 6 0 1.187286 9.343375 2.014957 28 6 0 1.327444 9.829054 0.722525 29 6 0 0.361937 10.624955 0.121476 30 6 0 -0.782145 10.938185 0.849595 31 6 0 -0.919449 10.450146 2.139860 32 1 0 4.009167 11.663268 6.073722 33 1 0 0.888023 12.447569 3.438016 34 1 0 0.883795 7.976147 5.342362 35 1 0 -2.247599 8.940691 4.114308 36 1 0 -2.738622 7.099949 8.970153 37 1 0 -0.983366 6.870269 10.480062 38 1 0 0.701959 5.856548 11.966865 39 1 0 3.172423 4.956774 8.560393 40 1 0 1.461727 5.952146 7.064905 41 1 0 1.964083 8.734166 2.460242 42 1 0 0.507696 10.988524 -0.889981 43 1 0 -1.569451 11.556204 0.430762 44 1 0 -0.968701 11.062317 4.851987 45 1 0 -0.299194 10.072553 6.164127 46 1 0 -0.480910 6.483541 3.640645 47 1 0 -2.257154 6.472975 3.592358 48 1 0 -1.339881 7.401358 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876328 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402652 3.892663 5.497203 2.810639 0.000000 6 N 5.873980 5.190201 6.102729 3.050002 1.348857 7 N 7.592671 5.337448 5.332951 4.367316 2.190175 8 N 2.554329 5.226891 7.409151 2.743291 4.323678 9 N 9.347557 12.624356 13.066381 8.946685 10.038193 10 C 7.160629 5.850442 5.962845 3.965365 2.078518 11 C 6.566338 4.031933 4.998054 3.704674 1.346617 12 C 4.052669 3.011241 5.787041 2.423316 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901580 2.439509 3.829680 15 C 3.745284 3.807809 5.654882 2.936641 5.020582 16 C 1.737581 4.194409 7.176416 2.928045 4.234383 17 C 1.716066 6.288847 9.528509 4.955545 5.850759 18 C 2.542776 6.302970 8.769450 4.044555 5.262199 19 C 8.187575 11.508565 12.173125 7.912796 9.039691 20 C 3.981365 7.578750 9.445945 4.705144 5.949929 21 C 4.703010 8.659502 10.782499 6.017756 6.920561 22 C 6.077383 9.882373 11.564401 6.897506 7.821465 23 C 6.762400 10.152214 11.145257 6.701484 7.876068 24 C 6.290490 9.251944 9.856550 5.552310 7.035941 25 C 4.973135 7.936500 8.936841 4.422021 6.025499 26 C 5.250415 2.378007 3.626311 2.353176 2.973480 27 C 6.422953 3.628575 2.350430 2.641042 3.578218 28 C 7.600883 4.085240 1.343368 4.027731 4.584562 29 C 7.841017 3.621154 2.353497 4.939727 5.067484 30 C 6.915770 2.347666 3.612191 4.791646 4.657716 31 C 5.583109 1.357314 4.071554 3.680218 3.650593 32 H 7.942154 6.924686 6.600356 4.689055 3.120255 33 H 6.760071 3.424438 4.751305 4.184287 2.135286 34 H 4.108088 4.774543 5.743735 0.976449 3.174334 35 H 2.853264 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199925 10.607938 6.017342 6.769711 37 H 4.429220 8.663766 11.308071 6.518872 7.163516 38 H 6.780963 10.743014 12.603884 7.916838 8.661676 39 H 7.116278 9.699075 9.699564 5.747075 7.376908 40 H 4.908823 7.322813 7.945535 3.584571 5.551988 41 H 6.564434 4.515917 2.595127 2.240546 3.681892 42 H 8.880136 4.510113 2.595046 5.983955 6.030368 43 H 7.353760 2.558719 4.512693 5.761683 5.398406 44 H 4.128082 2.311027 6.100184 3.362675 2.074789 45 H 3.458555 3.834245 6.737502 2.732534 2.040991 46 H 4.225560 4.648896 5.545407 2.588089 5.124798 47 H 3.521799 4.385690 6.632684 3.925127 5.936079 48 H 4.644688 3.483509 4.930925 3.323395 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375350 6.341127 0.000000 9 N 9.019401 11.061507 7.619272 0.000000 10 C 1.321260 1.358072 5.647892 9.746141 0.000000 11 C 2.204717 1.319584 5.592603 11.178413 2.084132 12 C 2.423553 3.593246 3.340186 9.959914 3.460160 13 C 3.273618 4.331229 2.941161 9.944812 4.230187 14 C 4.587162 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820096 3.160440 10.332966 6.692417 16 C 4.670921 6.373357 1.303110 8.881513 5.928012 17 C 5.933970 7.965190 2.304645 7.761419 7.254172 18 C 5.140744 7.267123 1.375900 6.858049 6.437791 19 C 8.085512 10.192674 6.473620 1.162818 8.901569 20 C 5.499929 7.730929 2.454549 5.391183 6.706121 21 C 6.380872 8.643397 3.723888 4.831690 7.550389 22 C 7.094429 9.343236 4.867315 3.508665 8.145966 23 C 7.033788 9.216186 5.076317 2.592560 7.976315 24 C 6.240039 8.360810 4.238350 3.511625 7.175052 25 C 5.423013 7.578992 2.857529 4.834712 6.499616 26 C 3.993684 4.247014 4.401533 11.272721 4.574380 27 C 4.331000 4.251176 5.169163 11.432371 4.625703 28 C 5.405808 4.795037 6.524592 12.744363 5.455662 29 C 6.107720 5.300746 7.194159 13.836079 6.161884 30 C 5.873913 5.293133 6.667717 13.713274 6.122785 31 C 4.886867 4.789398 5.334114 12.496519 5.381602 32 H 2.099530 2.149402 6.262742 9.416390 1.081321 33 H 3.232165 2.148167 6.087726 12.132038 3.144527 34 H 3.170840 4.892405 1.907553 8.095982 4.262591 35 H 5.080703 6.104594 3.318464 10.928644 6.122772 36 H 6.794659 8.857567 3.347899 7.720114 8.104392 37 H 6.739620 8.973710 4.064446 5.637740 7.944513 38 H 7.913286 10.150573 5.828675 3.485938 8.936265 39 H 6.520224 8.504325 4.881305 3.491962 7.321196 40 H 5.048245 7.074768 2.508213 5.652095 6.090890 41 H 4.104037 4.282641 4.916498 10.620902 4.393511 42 H 7.047727 6.010614 8.270984 14.835603 6.974895 43 H 6.678208 5.999563 7.427546 14.627642 6.913163 44 H 3.256401 3.979088 4.063086 10.900267 4.124873 45 H 2.506530 4.195760 2.736953 9.142504 3.746151 46 H 5.570233 6.812837 2.964521 9.588524 6.541278 47 H 6.602705 7.828139 3.475388 10.541104 7.667523 48 H 6.034203 6.809735 4.161732 11.278821 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563347 0.000000 15 C 5.803915 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952303 2.506309 1.501619 2.481512 17 C 7.150907 4.730108 4.783758 3.914677 4.694582 18 C 6.590866 4.327568 4.230884 3.663405 4.349269 19 C 10.220984 8.882949 8.861721 8.894292 9.233811 20 C 7.277384 5.294025 5.231029 4.918120 5.468142 21 C 8.253112 6.317518 6.466844 6.131352 6.768052 22 C 9.116548 7.394218 7.528693 7.325895 7.875919 23 C 9.111714 7.595085 7.563941 7.518568 7.907954 24 C 8.235252 6.768309 6.540712 6.572196 6.834932 25 C 7.275219 5.577267 5.290899 5.211970 5.527419 26 C 3.188176 2.501648 1.520205 2.534988 3.004008 27 C 3.525726 3.553688 2.528182 3.633131 3.692250 28 C 4.165969 4.686673 3.803839 4.786862 4.705516 29 C 4.505572 5.043331 4.345421 5.136836 5.146977 30 C 4.240313 4.364080 3.843954 4.426715 4.675317 31 C 3.591788 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156197 6.579647 7.535391 33 H 1.080788 2.853931 3.505574 4.809977 5.814143 34 H 4.282792 2.642689 1.921561 2.497053 3.079462 35 H 4.889797 2.751740 2.170915 1.093524 2.159505 36 H 8.072189 5.684363 5.842803 4.953398 5.700132 37 H 8.499248 6.460305 6.755600 6.299392 7.056411 38 H 9.950472 8.249557 8.489068 8.260851 8.862823 39 H 8.485646 7.238713 6.889348 7.048742 7.169154 40 H 6.736938 5.109246 4.582945 4.582316 4.738392 41 H 3.799896 3.793034 2.719514 3.876424 3.841876 42 H 5.330244 6.088013 5.429666 6.191296 6.119748 43 H 4.920559 5.047144 4.693797 5.099734 5.388937 44 H 2.746482 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955932 4.204275 2.765977 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813303 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219633 6.713637 27 C 4.871668 7.220425 6.527389 10.446380 7.324446 28 C 6.132548 8.521006 7.886761 11.780870 8.709601 29 C 6.577332 8.975927 8.529583 12.832521 9.505161 30 C 5.863234 8.196124 7.934671 12.657104 9.049310 31 C 4.511317 6.823777 6.573836 11.418087 7.715333 32 H 6.709683 7.846644 6.941173 8.667636 6.993564 33 H 5.682929 7.575830 7.146220 11.145527 7.982339 34 H 2.442893 4.162621 3.138762 7.033586 3.729524 35 H 2.120641 4.268976 4.331012 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670263 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120243 6.251182 9.678279 6.859641 42 H 7.645711 10.047738 9.610021 13.848982 10.578391 43 H 6.506573 8.755408 8.635983 13.553259 9.826389 44 H 3.375477 5.095167 4.964204 9.808008 6.071040 45 H 2.547184 3.860303 3.476803 8.050772 4.410014 46 H 2.756531 4.804551 4.176143 8.526392 5.058107 47 H 2.705171 4.535828 4.423700 9.433451 5.598736 48 H 3.435112 5.728531 5.400642 10.196892 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963622 7.864567 6.662473 27 C 8.640953 9.537851 9.292105 8.082239 7.010785 28 C 10.027329 10.922808 10.652761 9.422819 8.377758 29 C 10.787119 11.783690 11.641016 10.465430 9.337205 30 C 10.268330 11.367645 11.388503 10.305490 9.085033 31 C 8.911248 10.036675 10.119137 9.086592 7.831764 32 H 7.742223 8.164409 7.888641 7.145715 6.668340 33 H 8.991493 9.939578 9.986742 9.087190 8.046010 34 H 5.048919 5.935821 5.782125 4.674043 3.489222 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595519 7.334652 6.366733 42 H 11.866054 12.850361 12.678665 11.483590 10.378623 43 H 10.999375 12.151552 12.255778 11.218360 9.964479 44 H 7.016470 8.170916 8.492083 7.731300 6.503101 45 H 5.328552 6.429550 6.742470 6.043592 4.859881 46 H 6.422612 7.400996 7.263597 6.095656 4.868620 47 H 6.813664 7.961517 8.092945 7.108719 5.797767 48 H 7.822463 8.915001 8.895405 7.770297 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547451 5.460631 6.260295 7.057593 7.125582 33 H 3.000163 3.427926 3.797842 3.820750 3.430397 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058570 4.098278 36 H 7.272193 8.295809 9.591886 10.016897 9.192568 37 H 8.274269 9.082180 10.454846 11.099902 10.456306 38 H 9.984007 10.556229 11.941827 12.773667 12.313378 39 H 8.093594 8.125624 9.411442 10.547153 10.529591 40 H 5.852823 6.089148 7.434665 8.441321 8.278020 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933520 4.008660 45 H 3.452445 4.467318 5.684740 6.103759 5.406182 46 H 3.330103 3.688413 4.793540 5.499660 5.265411 47 H 4.012441 4.753058 5.687579 6.012122 5.443942 48 H 2.666549 3.209198 3.973679 4.293689 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888528 4.860059 0.000000 35 H 2.817956 7.099215 4.752651 3.499155 0.000000 36 H 7.822155 8.645568 8.506123 5.201008 5.216193 37 H 9.076265 8.204515 9.175990 5.577205 6.812325 38 H 10.968142 8.909813 10.780420 6.957715 8.937253 39 H 9.388492 7.201440 9.357844 4.970931 8.063244 40 H 7.082236 6.331573 7.461500 2.719878 5.603260 41 H 3.370755 5.081264 3.987896 3.169895 4.529553 42 H 3.392128 7.823602 4.583124 6.932386 6.068622 43 H 2.137027 7.935706 3.984631 6.554314 4.568293 44 H 2.780794 5.160712 2.713975 3.632719 2.584772 45 H 4.089256 4.593531 3.805504 2.543556 3.046170 46 H 4.263640 7.273942 6.122473 2.643130 3.063190 47 H 4.440394 8.506650 6.753647 3.897127 2.522330 48 H 3.087821 7.768080 5.614740 3.740215 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745233 10.012469 7.276030 5.403232 42 H 11.085208 12.184465 13.844617 11.523556 9.463377 43 H 9.702905 11.103599 13.066256 11.494726 9.198117 44 H 5.982664 7.017743 8.972882 8.257047 6.076004 45 H 4.760354 5.417566 7.242153 6.630642 4.570558 46 H 5.820728 6.868745 8.433163 6.315202 3.972628 47 H 5.435585 7.015757 8.903297 7.514023 5.114677 48 H 6.733536 8.114915 9.912834 8.025317 5.639170 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929199 4.489104 0.000000 45 H 4.542297 7.158946 6.056917 1.774706 0.000000 46 H 3.526565 6.465199 6.100834 4.761353 4.391126 47 H 4.920724 6.937287 6.025599 4.930400 4.837827 48 H 3.563346 5.200210 4.599523 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921507360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377767629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000021 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1323 702. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000196 -0.000003051 -0.000002117 2 9 -0.000000304 -0.000001469 -0.000000960 3 9 0.000002396 0.000002901 0.000001482 4 8 0.000000702 0.000000820 0.000000352 5 7 -0.000002011 0.000000728 0.000000928 6 7 -0.000002208 0.000001313 0.000001585 7 7 -0.000002785 0.000002208 0.000002269 8 7 0.000000380 -0.000000999 -0.000000803 9 7 -0.000000338 0.000001555 0.000001212 10 6 -0.000002683 0.000002274 0.000002242 11 6 -0.000002084 0.000001317 0.000001433 12 6 -0.000001399 -0.000000381 0.000000099 13 6 0.000000335 -0.000000047 -0.000000123 14 6 0.000000716 -0.000001307 -0.000001069 15 6 0.000002443 -0.000000987 -0.000001314 16 6 0.000000251 -0.000001531 -0.000001290 17 6 -0.000000540 -0.000002581 -0.000001778 18 6 -0.000000139 -0.000001537 -0.000000975 19 6 -0.000000184 0.000001025 0.000000919 20 6 -0.000000194 -0.000000828 -0.000000564 21 6 -0.000001033 -0.000001298 -0.000000705 22 6 -0.000001130 -0.000000628 -0.000000200 23 6 -0.000000281 0.000000400 0.000000352 24 6 0.000000541 0.000000880 0.000000388 25 6 0.000000582 0.000000275 0.000000034 26 6 0.000000667 0.000000340 0.000000061 27 6 0.000001362 0.000001444 0.000000674 28 6 0.000001815 0.000001773 0.000000871 29 6 0.000001401 0.000001148 0.000000464 30 6 0.000000744 0.000000022 -0.000000191 31 6 0.000000377 -0.000000379 -0.000000307 32 1 -0.000003020 0.000002951 0.000002853 33 1 -0.000002089 0.000000860 0.000001157 34 1 0.000000531 0.000000468 0.000000265 35 1 0.000000455 -0.000001905 -0.000001459 36 1 -0.000000907 -0.000003297 -0.000002140 37 1 -0.000001612 -0.000002149 -0.000001123 38 1 -0.000001668 -0.000001039 -0.000000303 39 1 0.000001148 0.000001711 0.000000954 40 1 0.000001189 0.000000594 0.000000142 41 1 0.000001626 0.000001989 0.000001031 42 1 0.000001746 0.000001463 0.000000607 43 1 0.000000474 -0.000000554 -0.000000520 44 1 -0.000001753 -0.000000971 -0.000000258 45 1 -0.000001732 -0.000000666 -0.000000032 46 1 0.000002789 -0.000000310 -0.000000921 47 1 0.000002842 -0.000001779 -0.000001987 48 1 0.000002783 -0.000000765 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000033 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 15 110 DE= -3.46D-11 DEPred=-9.94D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00236 0.00286 0.00322 0.00452 0.00859 Eigenvalues --- 0.01014 0.01208 0.01355 0.01519 0.01629 Eigenvalues --- 0.01828 0.01915 0.02060 0.02068 0.02093 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02231 0.02238 0.02245 0.02267 0.02441 Eigenvalues --- 0.02488 0.02554 0.03232 0.03401 0.04543 Eigenvalues --- 0.04571 0.04784 0.05267 0.05501 0.05538 Eigenvalues --- 0.05662 0.06017 0.06442 0.06581 0.07165 Eigenvalues --- 0.07402 0.08254 0.09080 0.09370 0.12717 Eigenvalues --- 0.14975 0.15499 0.15839 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16042 0.16115 0.17039 0.18369 Eigenvalues --- 0.19353 0.20969 0.21233 0.22026 0.22183 Eigenvalues --- 0.22923 0.22954 0.23314 0.23546 0.23820 Eigenvalues --- 0.24131 0.24427 0.24756 0.24971 0.24977 Eigenvalues --- 0.25014 0.25166 0.25419 0.25885 0.26988 Eigenvalues --- 0.28628 0.29025 0.29725 0.30402 0.31642 Eigenvalues --- 0.32528 0.32786 0.33501 0.34429 0.34497 Eigenvalues --- 0.34658 0.34740 0.34896 0.35270 0.35338 Eigenvalues --- 0.35360 0.35391 0.35411 0.35440 0.35457 Eigenvalues --- 0.35678 0.35904 0.35988 0.36124 0.36521 Eigenvalues --- 0.39316 0.41179 0.41512 0.41922 0.42321 Eigenvalues --- 0.42946 0.44161 0.45392 0.46272 0.46547 Eigenvalues --- 0.46741 0.46928 0.47058 0.47263 0.47754 Eigenvalues --- 0.47870 0.48004 0.48706 0.51170 0.51674 Eigenvalues --- 0.52664 0.53211 0.54328 0.55585 0.59004 Eigenvalues --- 0.63885 0.65126 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.90415673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35808151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 -0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 -0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 -0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.325616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972911 6.691892 2 9 0 -2.042501 10.785547 2.824366 3 9 0 2.437562 9.519138 0.032423 4 8 0 1.047526 8.397426 4.476819 5 7 0 1.088606 11.135385 5.110540 6 7 0 2.078634 10.843465 5.978896 7 7 0 2.756044 12.416632 4.498231 8 7 0 -0.525810 7.362370 6.471547 9 7 0 3.815697 4.289738 11.927146 10 6 0 3.051714 11.639116 5.571733 11 6 0 1.512224 12.064745 4.232920 12 6 0 -0.149030 10.399699 5.133795 13 6 0 -0.089733 9.166106 4.189699 14 6 0 -1.387737 8.311799 4.361174 15 6 0 -1.367143 7.088604 3.437486 16 6 0 -1.515315 7.866027 5.789414 17 6 0 -2.201013 7.294498 8.052837 18 6 0 -0.885714 7.039718 7.759749 19 6 0 3.020127 4.760524 11.221756 20 6 0 0.115654 6.462882 8.663408 21 6 0 -0.086649 6.433762 10.050955 22 6 0 0.860686 5.874086 10.893468 23 6 0 2.039613 5.337481 10.355800 24 6 0 2.257454 5.370819 8.971700 25 6 0 1.301093 5.929637 8.137430 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187293 9.343378 2.014962 28 6 0 1.327453 9.829056 0.722529 29 6 0 0.361942 10.624949 0.121475 30 6 0 -0.782143 10.938173 0.849590 31 6 0 -0.919448 10.450136 2.139856 32 1 0 4.009150 11.663308 6.073717 33 1 0 0.887997 12.447579 3.438012 34 1 0 0.883797 7.976149 5.342366 35 1 0 -2.247596 8.940680 4.114301 36 1 0 -2.738606 7.100005 8.970172 37 1 0 -0.983344 6.870298 10.480069 38 1 0 0.701974 5.856558 11.966866 39 1 0 3.172398 4.956719 8.560381 40 1 0 1.461708 5.952112 7.064900 41 1 0 1.964094 8.734176 2.460251 42 1 0 0.507702 10.988517 -0.889982 43 1 0 -1.569452 11.556186 0.430753 44 1 0 -0.968713 11.062312 4.851984 45 1 0 -0.299199 10.072558 6.164126 46 1 0 -0.480893 6.483535 3.640659 47 1 0 -2.257137 6.472963 3.592361 48 1 0 -1.339859 7.401344 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876310 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402621 3.892660 5.497200 2.810642 0.000000 6 N 5.873953 5.190199 6.102722 3.050004 1.348857 7 N 7.592641 5.337443 5.332949 4.367323 2.190175 8 N 2.554329 5.226893 7.409152 2.743294 4.323693 9 N 9.347558 12.624366 13.066380 8.946688 10.038228 10 C 7.160601 5.850439 5.962838 3.965370 2.078518 11 C 6.566306 4.031928 4.998054 3.704680 1.346617 12 C 4.052638 3.011241 5.787041 2.423315 1.439971 13 C 4.016563 2.880977 4.877991 1.402378 2.472749 14 C 2.852113 2.984950 5.901581 2.439510 3.829681 15 C 3.745302 3.807810 5.654885 2.936640 5.020582 16 C 1.737580 4.194405 7.176417 2.928044 4.234380 17 C 1.716066 6.288836 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769449 4.044553 5.262198 19 C 8.187575 11.508573 12.173124 7.912798 9.039723 20 C 3.981365 7.578752 9.445944 4.705143 5.949941 21 C 4.703011 8.659502 10.782494 6.017750 6.920563 22 C 6.077384 9.882376 11.564395 6.897502 7.821475 23 C 6.762400 10.152220 11.145256 6.701486 7.876095 24 C 6.290490 9.251952 9.856554 5.552318 7.035979 25 C 4.973135 7.936506 8.936845 4.422030 6.025531 26 C 5.250405 2.378007 3.626311 2.353176 2.973478 27 C 6.422947 3.628575 2.350430 2.641042 3.578216 28 C 7.600878 4.085240 1.343368 4.027731 4.584559 29 C 7.841010 3.621154 2.353497 4.939728 5.067480 30 C 6.915760 2.347666 3.612191 4.791646 4.657713 31 C 5.583096 1.357314 4.071554 3.680218 3.650590 32 H 7.942128 6.924682 6.600347 4.689060 3.120255 33 H 6.760038 3.424432 4.751311 4.184293 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174344 35 H 2.853262 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199910 10.607934 6.017334 6.769683 37 H 4.429221 8.663763 11.308062 6.518862 7.163504 38 H 6.780964 10.743016 12.603875 7.916831 8.661681 39 H 7.116277 9.699086 9.699573 5.747088 7.376958 40 H 4.908822 7.322820 7.945545 3.584588 5.552031 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880129 4.510113 2.595046 5.983955 6.030364 43 H 7.353748 2.558719 4.512692 5.761683 5.398402 44 H 4.128044 2.311029 6.100185 3.362675 2.074789 45 H 3.458522 3.834247 6.737500 2.732532 2.040991 46 H 4.225577 4.648899 5.545415 2.588090 5.124801 47 H 3.521830 4.385689 6.632687 3.925127 5.936080 48 H 4.644704 3.483512 4.930925 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375369 6.341144 0.000000 9 N 9.019445 11.061557 7.619272 0.000000 10 C 1.321260 1.358072 5.647911 9.746194 0.000000 11 C 2.204717 1.319584 5.592616 11.178453 2.084132 12 C 2.423553 3.593246 3.340196 9.959934 3.460160 13 C 3.273618 4.331231 2.941165 9.944819 4.230188 14 C 4.587165 5.834326 2.469414 10.024800 5.678487 15 C 5.694833 6.820098 3.160429 10.332947 6.692419 16 C 4.670922 6.373357 1.303110 8.881513 5.928014 17 C 5.933951 7.965168 2.304646 7.761420 7.254153 18 C 5.140747 7.267125 1.375900 6.858050 6.437796 19 C 8.085552 10.192719 6.473620 1.162818 8.901617 20 C 5.499946 7.730945 2.454549 5.391183 6.706140 21 C 6.380877 8.643402 3.723888 4.831690 7.550395 22 C 7.094444 9.343252 4.867315 3.508665 8.145983 23 C 7.033823 9.216224 5.076317 2.592560 7.976356 24 C 6.240089 8.360862 4.238349 3.511626 7.175109 25 C 5.423056 7.579034 2.857528 4.834713 6.499664 26 C 3.993681 4.247012 4.401535 11.272726 4.574377 27 C 4.330995 4.251175 5.169165 11.432374 4.625699 28 C 5.405802 4.795034 6.524594 12.744365 5.455655 29 C 6.107713 5.300740 7.194160 13.836083 6.161876 30 C 5.873908 5.293127 6.667718 13.713280 6.122778 31 C 4.886864 4.789393 5.334116 12.496525 5.381597 32 H 2.099530 2.149402 6.262763 9.416453 1.081321 33 H 3.232165 2.148167 6.087737 12.132073 3.144527 34 H 3.170852 4.892419 1.907555 8.095986 4.262605 35 H 5.080706 6.104593 3.318466 10.928646 6.122773 36 H 6.794632 8.857537 3.347899 7.720115 8.104365 37 H 6.739609 8.973698 4.064447 5.637740 7.944501 38 H 7.913294 10.150581 5.828676 3.485938 8.936274 39 H 6.520288 8.504394 4.881304 3.491962 7.321271 40 H 5.048300 7.074823 2.508211 5.652096 6.090951 41 H 4.104032 4.282643 4.916499 10.620902 4.393508 42 H 7.047720 6.010607 8.270985 14.835607 6.974886 43 H 6.678203 5.999555 7.427548 14.627650 6.913156 44 H 3.256401 3.979088 4.063092 10.900287 4.124873 45 H 2.506531 4.195760 2.736965 9.142525 3.746151 46 H 5.570235 6.812843 2.964505 9.588498 6.541282 47 H 6.602707 7.828141 3.475377 10.541082 7.667526 48 H 6.034201 6.809734 4.161722 11.278800 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730086 4.783749 3.914677 4.694592 18 C 6.590866 4.327564 4.230882 3.663404 4.349266 19 C 10.221019 8.882968 8.861727 8.894290 9.233793 20 C 7.277397 5.294030 5.231030 4.918119 5.468132 21 C 8.253114 6.317516 6.466841 6.131351 6.768047 22 C 9.116559 7.394223 7.528693 7.325894 7.875909 23 C 9.111744 7.595100 7.563946 7.518566 7.907938 24 C 8.235293 6.768332 6.540721 6.572194 6.834911 25 C 7.275254 5.577287 5.290908 5.211968 5.527400 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525728 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705520 29 C 4.505568 5.043330 4.345421 5.136836 5.146980 30 C 4.240308 4.364080 3.843954 4.426715 4.675320 31 C 3.591784 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853931 3.505575 4.809977 5.814145 34 H 4.282804 2.642693 1.921561 2.497051 3.079453 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072159 5.684336 5.842792 4.953398 5.700145 37 H 8.499236 6.460295 6.755593 6.299392 7.056411 38 H 9.950478 8.249558 8.489065 8.260850 8.862816 39 H 8.485701 7.238743 6.889361 7.048739 7.169129 40 H 6.736983 5.109273 4.582958 4.582312 4.738368 41 H 3.799899 3.793032 2.719514 3.876426 3.841879 42 H 5.330241 6.088013 5.429666 6.191296 6.119751 43 H 4.920553 5.047144 4.693797 5.099733 5.388939 44 H 2.746482 1.091034 2.192448 2.825208 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219638 6.713637 27 C 4.871668 7.220420 6.527387 10.446381 7.324446 28 C 6.132547 8.521002 7.886759 11.780871 8.709601 29 C 6.577331 8.975920 8.529581 12.832524 9.505161 30 C 5.863232 8.196116 7.934669 12.657110 9.049310 31 C 4.511314 6.823768 6.573833 11.418093 7.715333 32 H 6.709686 7.846626 6.941180 8.667693 6.993586 33 H 5.682924 7.575807 7.146217 11.145558 7.982348 34 H 2.442892 4.162614 3.138759 7.033589 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678279 6.859640 42 H 7.645710 10.047733 9.610019 13.848985 10.578390 43 H 6.506570 8.755399 8.635980 13.553265 9.826390 44 H 3.375469 5.095140 4.964197 9.808026 6.071043 45 H 2.547180 3.860278 3.476799 8.050792 4.410020 46 H 2.756530 4.804559 4.176137 8.526367 5.058093 47 H 2.705174 4.535847 4.423701 9.433431 5.598728 48 H 3.435112 5.728540 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864574 6.662479 27 C 8.640948 9.537847 9.292106 8.082245 7.010791 28 C 10.027325 10.922805 10.652761 9.422824 8.377763 29 C 10.787116 11.783687 11.641018 10.465435 9.337210 30 C 10.268328 11.367645 11.388507 10.305497 9.085038 31 C 8.911246 10.036675 10.119142 9.086599 7.831769 32 H 7.742231 8.164430 7.888689 7.145780 6.668393 33 H 8.991494 9.939587 9.986767 9.087225 8.046039 34 H 5.048914 5.935818 5.782128 4.674050 3.489230 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595518 7.334658 6.366739 42 H 11.866051 12.850358 12.678666 11.483595 10.378627 43 H 10.999374 12.151553 12.255782 11.218367 9.964484 44 H 7.016468 8.170920 8.492097 7.731321 6.503117 45 H 5.328551 6.429555 6.742487 6.043616 4.859903 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813662 7.961510 8.092928 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547448 5.460626 6.260287 7.057584 7.125574 33 H 3.000164 3.427931 3.797846 3.820750 3.430394 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192558 37 H 8.274262 9.082172 10.454837 11.099896 10.456301 38 H 9.984003 10.556223 11.941820 12.773663 12.313376 39 H 8.093605 8.125634 9.411451 10.547162 10.529600 40 H 5.852834 6.089159 7.434674 8.441329 8.278028 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452446 4.467317 5.684739 6.103759 5.406183 46 H 3.330108 3.688420 4.793548 5.499667 5.265417 47 H 4.012442 4.753060 5.687581 6.012123 5.443942 48 H 2.666549 3.209198 3.973680 4.293692 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421692 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888542 4.860069 0.000000 35 H 2.817955 7.099217 4.752647 3.499155 0.000000 36 H 7.822144 8.645542 8.506092 5.201001 5.216192 37 H 9.076260 8.204504 9.175978 5.577197 6.812329 38 H 10.968140 8.909824 10.780423 6.957710 8.937256 39 H 9.388503 7.201527 9.357892 4.970943 8.063244 40 H 7.082244 6.331641 7.461539 2.719895 5.603258 41 H 3.370755 5.081260 3.987902 3.169895 4.529553 42 H 3.392128 7.823591 4.583123 6.932386 6.068620 43 H 2.137027 7.935699 3.984626 6.554314 4.568290 44 H 2.780796 5.160712 2.713974 3.632722 2.584771 45 H 4.089257 4.593531 3.805504 2.543560 3.046175 46 H 4.263645 7.273947 6.122479 2.643120 3.063190 47 H 4.440393 8.506654 6.753646 3.897121 2.522328 48 H 3.087823 7.768078 5.614741 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745223 10.012460 7.276041 5.403246 42 H 11.085201 12.184458 13.844612 11.523565 9.463385 43 H 9.702894 11.103596 13.066256 11.494736 9.198124 44 H 5.982631 7.017731 8.972883 8.257074 6.076026 45 H 4.760323 5.417554 7.242154 6.630673 4.570587 46 H 5.820739 6.868739 8.433149 6.315170 3.972597 47 H 5.435608 7.015764 8.903293 7.513991 5.114647 48 H 6.733548 8.114914 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526572 6.465206 6.100840 4.761353 4.391125 47 H 4.920726 6.937288 6.025599 4.930397 4.837828 48 H 3.563344 5.200213 4.599527 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921550471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377810606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000020 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000443 -0.000003058 -0.000002109 2 9 -0.000000343 -0.000001421 -0.000000937 3 9 0.000002410 0.000002881 0.000001476 4 8 0.000000689 0.000000785 0.000000409 5 7 -0.000001790 0.000000569 0.000001194 6 7 -0.000002406 0.000001400 0.000001326 7 7 -0.000002503 0.000002326 0.000002201 8 7 0.000000352 -0.000000916 -0.000000580 9 7 -0.000000322 0.000001588 0.000001216 10 6 -0.000002765 0.000002175 0.000002388 11 6 -0.000002448 0.000001161 0.000001443 12 6 -0.000001291 -0.000000187 0.000000143 13 6 0.000000189 -0.000000138 -0.000000099 14 6 0.000000887 -0.000001145 -0.000001163 15 6 0.000002408 -0.000001047 -0.000001329 16 6 0.000000516 -0.000001684 -0.000001130 17 6 -0.000000425 -0.000002737 -0.000001753 18 6 -0.000000085 -0.000001456 -0.000001221 19 6 -0.000000256 0.000001006 0.000000877 20 6 -0.000000235 -0.000000849 -0.000000569 21 6 -0.000001004 -0.000001292 -0.000000742 22 6 -0.000001113 -0.000000665 -0.000000202 23 6 -0.000000269 0.000000432 0.000000338 24 6 0.000000552 0.000000895 0.000000435 25 6 0.000000486 0.000000285 0.000000030 26 6 0.000000665 0.000000314 0.000000086 27 6 0.000001390 0.000001418 0.000000684 28 6 0.000001754 0.000001837 0.000000813 29 6 0.000001438 0.000001116 0.000000478 30 6 0.000000743 0.000000027 -0.000000176 31 6 0.000000401 -0.000000361 -0.000000411 32 1 -0.000002969 0.000002955 0.000002850 33 1 -0.000002080 0.000000912 0.000001099 34 1 0.000000516 0.000000497 0.000000206 35 1 0.000000443 -0.000001866 -0.000001462 36 1 -0.000000931 -0.000003299 -0.000002150 37 1 -0.000001617 -0.000002162 -0.000001135 38 1 -0.000001661 -0.000001054 -0.000000319 39 1 0.000001148 0.000001745 0.000000970 40 1 0.000001205 0.000000616 0.000000185 41 1 0.000001623 0.000001977 0.000001016 42 1 0.000001745 0.000001460 0.000000616 43 1 0.000000482 -0.000000550 -0.000000506 44 1 -0.000001771 -0.000000979 -0.000000258 45 1 -0.000001725 -0.000000682 -0.000000117 46 1 0.000002807 -0.000000296 -0.000000902 47 1 0.000002829 -0.000001780 -0.000001970 48 1 0.000002775 -0.000000752 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000043 Search for a local minimum. Step number 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 15 111 DE= 5.05D-11 DEPred=-7.33D-12 R=-6.89D+00 Trust test=-6.89D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00261 0.00289 0.00329 0.00437 0.00857 Eigenvalues --- 0.01012 0.01222 0.01355 0.01494 0.01629 Eigenvalues --- 0.01827 0.01916 0.02060 0.02068 0.02085 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02184 Eigenvalues --- 0.02197 0.02200 0.02210 0.02212 0.02218 Eigenvalues --- 0.02230 0.02239 0.02245 0.02265 0.02440 Eigenvalues --- 0.02488 0.02554 0.03231 0.03402 0.04534 Eigenvalues --- 0.04549 0.04782 0.05266 0.05500 0.05534 Eigenvalues --- 0.05661 0.06020 0.06402 0.06600 0.07173 Eigenvalues --- 0.07389 0.08253 0.09073 0.09366 0.12714 Eigenvalues --- 0.14937 0.15488 0.15839 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16014 0.16042 0.16114 0.17067 0.18372 Eigenvalues --- 0.19358 0.20976 0.21227 0.22025 0.22174 Eigenvalues --- 0.22932 0.22977 0.23298 0.23540 0.23820 Eigenvalues --- 0.24129 0.24427 0.24759 0.24975 0.24988 Eigenvalues --- 0.25014 0.25170 0.25420 0.25885 0.26972 Eigenvalues --- 0.28630 0.29016 0.29721 0.30388 0.31649 Eigenvalues --- 0.32517 0.32739 0.33494 0.34426 0.34497 Eigenvalues --- 0.34650 0.34740 0.34899 0.35269 0.35339 Eigenvalues --- 0.35360 0.35391 0.35410 0.35442 0.35457 Eigenvalues --- 0.35677 0.35904 0.35988 0.36113 0.36520 Eigenvalues --- 0.39324 0.41150 0.41496 0.41913 0.42321 Eigenvalues --- 0.42944 0.44144 0.45392 0.46266 0.46546 Eigenvalues --- 0.46745 0.46930 0.47063 0.47255 0.47760 Eigenvalues --- 0.47856 0.48000 0.48695 0.51136 0.51810 Eigenvalues --- 0.52662 0.53170 0.54310 0.55557 0.58966 Eigenvalues --- 0.63873 0.65011 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.88479290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61340140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13321 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 -0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02860 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03781 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00001 -0.00001 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.717312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996307 7.972870 6.691879 2 9 0 -2.042497 10.785562 2.824375 3 9 0 2.437548 9.519129 0.032414 4 8 0 1.047520 8.397419 4.476813 5 7 0 1.088620 11.135371 5.110544 6 7 0 2.078645 10.843440 5.978900 7 7 0 2.756071 12.416603 4.498237 8 7 0 -0.525811 7.362379 6.471548 9 7 0 3.815710 4.289786 11.927159 10 6 0 3.051733 11.639083 5.571739 11 6 0 1.512248 12.064728 4.232926 12 6 0 -0.149022 10.399697 5.133797 13 6 0 -0.089735 9.166105 4.189698 14 6 0 -1.387742 8.311805 4.361174 15 6 0 -1.367160 7.088614 3.437480 16 6 0 -1.515320 7.866024 5.789412 17 6 0 -2.201026 7.294458 8.052823 18 6 0 -0.885719 7.039708 7.759744 19 6 0 3.020137 4.760561 11.221765 20 6 0 0.115652 6.462883 8.663406 21 6 0 -0.086662 6.433749 10.050952 22 6 0 0.860677 5.874084 10.893468 23 6 0 2.039619 5.337506 10.355806 24 6 0 2.257471 5.370859 8.971708 25 6 0 1.301106 5.929665 8.137434 26 6 0 0.045825 9.650213 2.755025 27 6 0 1.187285 9.343374 2.014957 28 6 0 1.327443 9.829054 0.722524 29 6 0 0.361936 10.624955 0.121475 30 6 0 -0.782145 10.938185 0.849595 31 6 0 -0.919449 10.450146 2.139860 32 1 0 4.009168 11.663265 6.073723 33 1 0 0.888025 12.447569 3.438016 34 1 0 0.883794 7.976147 5.342362 35 1 0 -2.247599 8.940692 4.114308 36 1 0 -2.738622 7.099946 8.970152 37 1 0 -0.983369 6.870264 10.480062 38 1 0 0.701957 5.856544 11.966865 39 1 0 3.172426 4.956781 8.560393 40 1 0 1.461729 5.952151 7.064905 41 1 0 1.964082 8.734166 2.460241 42 1 0 0.507695 10.988524 -0.889982 43 1 0 -1.569451 11.556204 0.430762 44 1 0 -0.968700 11.062318 4.851987 45 1 0 -0.299194 10.072554 6.164126 46 1 0 -0.480911 6.483542 3.640644 47 1 0 -2.257155 6.472976 3.592358 48 1 0 -1.339882 7.401359 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402653 3.892664 5.497204 2.810638 0.000000 6 N 5.873981 5.190202 6.102730 3.050001 1.348857 7 N 7.592673 5.337449 5.332953 4.367315 2.190175 8 N 2.554329 5.226891 7.409150 2.743291 4.323677 9 N 9.347558 12.624356 13.066381 8.946685 10.038192 10 C 7.160630 5.850443 5.962847 3.965365 2.078518 11 C 6.566340 4.031934 4.998055 3.704674 1.346617 12 C 4.052671 3.011240 5.787042 2.423316 1.439971 13 C 4.016576 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901580 2.439509 3.829680 15 C 3.745283 3.807809 5.654881 2.936641 5.020582 16 C 1.737581 4.194409 7.176416 2.928045 4.234382 17 C 1.716066 6.288848 9.528509 4.955545 5.850760 18 C 2.542776 6.302970 8.769450 4.044555 5.262198 19 C 8.187575 11.508565 12.173125 7.912796 9.039690 20 C 3.981365 7.578750 9.445945 4.705143 5.949928 21 C 4.703010 8.659503 10.782500 6.017757 6.920561 22 C 6.077383 9.882374 11.564401 6.897507 7.821465 23 C 6.762400 10.152214 11.145256 6.701484 7.876066 24 C 6.290490 9.251943 9.856549 5.552309 7.035937 25 C 4.973135 7.936499 8.936840 4.422020 6.025495 26 C 5.250416 2.378007 3.626311 2.353176 2.973480 27 C 6.422953 3.628575 2.350430 2.641042 3.578219 28 C 7.600884 4.085240 1.343368 4.027731 4.584563 29 C 7.841018 3.621154 2.353497 4.939727 5.067485 30 C 6.915771 2.347666 3.612191 4.791646 4.657717 31 C 5.583110 1.357314 4.071554 3.680218 3.650594 32 H 7.942155 6.924686 6.600358 4.689055 3.120255 33 H 6.760073 3.424439 4.751306 4.184286 2.135287 34 H 4.108089 4.774543 5.743735 0.976449 3.174333 35 H 2.853264 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199926 10.607938 6.017342 6.769713 37 H 4.429220 8.663767 11.308072 6.518874 7.163519 38 H 6.780963 10.743015 12.603885 7.916839 8.661677 39 H 7.116278 9.699074 9.699562 5.747073 7.376903 40 H 4.908823 7.322812 7.945533 3.584568 5.551983 41 H 6.564434 4.515917 2.595127 2.240546 3.681892 42 H 8.880136 4.510113 2.595046 5.983955 6.030369 43 H 7.353760 2.558719 4.512693 5.761683 5.398407 44 H 4.128085 2.311027 6.100183 3.362675 2.074789 45 H 3.458556 3.834244 6.737502 2.732534 2.040991 46 H 4.225559 4.648896 5.545405 2.588089 5.124798 47 H 3.521797 4.385690 6.632684 3.925127 5.936079 48 H 4.644687 3.483509 4.930924 3.323395 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375348 6.341126 0.000000 9 N 9.019399 11.061503 7.619273 0.000000 10 C 1.321260 1.358072 5.647890 9.746137 0.000000 11 C 2.204717 1.319584 5.592601 11.178411 2.084132 12 C 2.423553 3.593246 3.340186 9.959913 3.460160 13 C 3.273617 4.331229 2.941161 9.944812 4.230186 14 C 4.587162 5.834324 2.469415 10.024803 5.678484 15 C 5.694832 6.820096 3.160440 10.332968 6.692416 16 C 4.670920 6.373357 1.303110 8.881514 5.928012 17 C 5.933971 7.965190 2.304645 7.761420 7.254172 18 C 5.140743 7.267122 1.375899 6.858050 6.437790 19 C 8.085509 10.192671 6.473621 1.162818 8.901565 20 C 5.499927 7.730927 2.454549 5.391183 6.706118 21 C 6.380872 8.643397 3.723888 4.831690 7.550389 22 C 7.094429 9.343236 4.867315 3.508665 8.145965 23 C 7.033786 9.216183 5.076318 2.592560 7.976312 24 C 6.240034 8.360805 4.238350 3.511626 7.175046 25 C 5.423008 7.578987 2.857529 4.834713 6.499611 26 C 3.993685 4.247014 4.401533 11.272721 4.574380 27 C 4.331001 4.251177 5.169163 11.432372 4.625704 28 C 5.405810 4.795039 6.524592 12.744363 5.455663 29 C 6.107721 5.300748 7.194158 13.836079 6.161886 30 C 5.873914 5.293135 6.667717 13.713274 6.122787 31 C 4.886868 4.789399 5.334114 12.496519 5.381603 32 H 2.099530 2.149402 6.262740 9.416386 1.081321 33 H 3.232166 2.148167 6.087725 12.132036 3.144527 34 H 3.170839 4.892404 1.907552 8.095982 4.262589 35 H 5.080702 6.104594 3.318464 10.928645 6.122772 36 H 6.794659 8.857568 3.347899 7.720114 8.104393 37 H 6.739622 8.973712 4.064446 5.637740 7.944515 38 H 7.913287 10.150574 5.828675 3.485938 8.936265 39 H 6.520217 8.504317 4.881305 3.491963 7.321188 40 H 5.048238 7.074761 2.508213 5.652096 6.090883 41 H 4.104038 4.282641 4.916497 10.620902 4.393512 42 H 7.047729 6.010616 8.270984 14.835604 6.974897 43 H 6.678209 5.999565 7.427546 14.627642 6.913165 44 H 3.256401 3.979088 4.063086 10.900267 4.124873 45 H 2.506530 4.195760 2.736952 9.142504 3.746151 46 H 5.570232 6.812836 2.964521 9.588526 6.541277 47 H 6.602704 7.828139 3.475389 10.541105 7.667523 48 H 6.034203 6.809735 4.161733 11.278822 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563347 0.000000 15 C 5.803915 3.914667 2.552178 1.532916 0.000000 16 C 5.405361 2.952304 2.506310 1.501619 2.481512 17 C 7.150908 4.730110 4.783759 3.914677 4.694581 18 C 6.590866 4.327568 4.230884 3.663405 4.349269 19 C 10.220981 8.882949 8.861721 8.894292 9.233813 20 C 7.277383 5.294025 5.231029 4.918120 5.468142 21 C 8.253112 6.317519 6.466845 6.131352 6.768052 22 C 9.116548 7.394219 7.528694 7.325895 7.875919 23 C 9.111712 7.595084 7.563941 7.518568 7.907955 24 C 8.235247 6.768307 6.540710 6.572196 6.834933 25 C 7.275215 5.577265 5.290898 5.211970 5.527420 26 C 3.188176 2.501648 1.520205 2.534988 3.004007 27 C 3.525727 3.553688 2.528182 3.633131 3.692249 28 C 4.165970 4.686674 3.803839 4.786862 4.705516 29 C 4.505573 5.043331 4.345421 5.136836 5.146976 30 C 4.240314 4.364080 3.843954 4.426715 4.675317 31 C 3.591789 3.091886 2.557151 3.118660 3.631000 32 H 3.127990 4.446416 5.156197 6.579647 7.535391 33 H 1.080788 2.853931 3.505573 4.809977 5.814143 34 H 4.282790 2.642688 1.921561 2.497053 3.079462 35 H 4.889797 2.751740 2.170915 1.093524 2.159505 36 H 8.072191 5.684365 5.842804 4.953398 5.700131 37 H 8.499251 6.460308 6.755601 6.299392 7.056411 38 H 9.950474 8.249558 8.489069 8.260852 8.862824 39 H 8.485640 7.238710 6.889346 7.048742 7.169156 40 H 6.736932 5.109243 4.582943 4.582316 4.738394 41 H 3.799896 3.793034 2.719514 3.876424 3.841876 42 H 5.330246 6.088013 5.429666 6.191296 6.119747 43 H 4.920560 5.047144 4.693797 5.099734 5.388936 44 H 2.746482 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180795 46 H 5.955931 4.204275 2.765976 2.164267 1.092166 47 H 6.773951 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813304 2.171443 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219634 6.713636 27 C 4.871668 7.220425 6.527389 10.446380 7.324446 28 C 6.132547 8.521006 7.886761 11.780870 8.709601 29 C 6.577332 8.975927 8.529583 12.832521 9.505161 30 C 5.863234 8.196125 7.934671 12.657105 9.049310 31 C 4.511317 6.823778 6.573836 11.418087 7.715333 32 H 6.709682 7.846644 6.941172 8.667632 6.993561 33 H 5.682929 7.575832 7.146220 11.145525 7.982338 34 H 2.442893 4.162621 3.138762 7.033586 3.729523 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824594 2.748475 2.727339 4.585742 2.161954 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120243 6.251182 9.678279 6.859641 42 H 7.645711 10.047739 9.610021 13.848982 10.578391 43 H 6.506573 8.755409 8.635983 13.553259 9.826389 44 H 3.375478 5.095169 4.964205 9.808008 6.071041 45 H 2.547184 3.860305 3.476803 8.050772 4.410014 46 H 2.756531 4.804550 4.176143 8.526394 5.058108 47 H 2.705171 4.535827 4.423700 9.433452 5.598736 48 H 3.435112 5.728530 5.400642 10.196894 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963622 7.864566 6.662472 27 C 8.640954 9.537852 9.292105 8.082238 7.010784 28 C 10.027330 10.922809 10.652761 9.422817 8.377757 29 C 10.787120 11.783690 11.641016 10.465429 9.337204 30 C 10.268330 11.367646 11.388503 10.305489 9.085032 31 C 8.911249 10.036675 10.119137 9.086591 7.831763 32 H 7.742223 8.164408 7.888637 7.145708 6.668333 33 H 8.991494 9.939578 9.986740 9.087186 8.046007 34 H 5.048920 5.935822 5.782125 4.674042 3.489221 35 H 6.796922 8.063652 8.385671 7.525536 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595519 7.334651 6.366732 42 H 11.866055 12.850361 12.678664 11.483588 10.378622 43 H 10.999376 12.151553 12.255778 11.218359 9.964478 44 H 7.016472 8.170917 8.492083 7.731299 6.503099 45 H 5.328554 6.429551 6.742470 6.043591 4.859880 46 H 6.422613 7.400997 7.263598 6.095657 4.868622 47 H 6.813663 7.961517 8.092946 7.108721 5.797769 48 H 7.822463 8.915001 8.895406 7.770298 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460632 6.260297 7.057595 7.125583 33 H 3.000163 3.427926 3.797843 3.820751 3.430398 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058570 4.098278 36 H 7.272194 8.295810 9.591886 10.016897 9.192569 37 H 8.274270 9.082181 10.454847 11.099904 10.456307 38 H 9.984008 10.556230 11.941828 12.773668 12.313379 39 H 8.093593 8.125622 9.411440 10.547151 10.529589 40 H 5.852821 6.089146 7.434662 8.441319 8.278018 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956233 4.883203 4.933520 4.008660 45 H 3.452445 4.467318 5.684741 6.103759 5.406182 46 H 3.330102 3.688412 4.793539 5.499659 5.265410 47 H 4.012441 4.753057 5.687579 6.012121 5.443942 48 H 2.666549 3.209198 3.973679 4.293688 3.897984 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990296 4.159762 0.000000 34 H 4.430393 4.888526 4.860058 0.000000 35 H 2.817956 7.099214 4.752651 3.499155 0.000000 36 H 7.822156 8.645569 8.506125 5.201008 5.216193 37 H 9.076266 8.204517 9.175993 5.577206 6.812325 38 H 10.968143 8.909813 10.780421 6.957716 8.937253 39 H 9.388491 7.201430 9.357838 4.970929 8.063244 40 H 7.082234 6.331565 7.461495 2.719876 5.603260 41 H 3.370755 5.081265 3.987895 3.169895 4.529553 42 H 3.392128 7.823604 4.583125 6.932386 6.068622 43 H 2.137027 7.935708 3.984633 6.554314 4.568293 44 H 2.780794 5.160712 2.713975 3.632719 2.584773 45 H 4.089256 4.593531 3.805504 2.543556 3.046169 46 H 4.263639 7.273941 6.122472 2.643130 3.063190 47 H 4.440394 8.506650 6.753647 3.897127 2.522330 48 H 3.087820 7.768080 5.614740 3.740216 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745234 10.012470 7.276028 5.403230 42 H 11.085208 12.184467 13.844618 11.523555 9.463375 43 H 9.702905 11.103601 13.066257 11.494725 9.198115 44 H 5.982666 7.017746 8.972884 8.257045 6.076002 45 H 4.760355 5.417569 7.242155 6.630639 4.570555 46 H 5.820727 6.868744 8.433164 6.315204 3.972630 47 H 5.435583 7.015756 8.903296 7.514025 5.114679 48 H 6.733535 8.114914 9.912834 8.025319 5.639172 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929198 4.489104 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526564 6.465197 6.100834 4.761353 4.391126 47 H 4.920723 6.937287 6.025599 4.930400 4.837826 48 H 3.563346 5.200209 4.599523 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335674 0.0738944 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921402075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377662353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000020 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3192 2699. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000157 -0.000003053 -0.000002123 2 9 -0.000000292 -0.000001471 -0.000000966 3 9 0.000002404 0.000002901 0.000001477 4 8 0.000000695 0.000000826 0.000000350 5 7 -0.000002047 0.000000758 0.000000885 6 7 -0.000002195 0.000001293 0.000001639 7 7 -0.000002839 0.000002195 0.000002275 8 7 0.000000351 -0.000000970 -0.000000869 9 7 -0.000000327 0.000001558 0.000001219 10 6 -0.000002645 0.000002303 0.000002203 11 6 -0.000002020 0.000001348 0.000001418 12 6 -0.000001434 -0.000000410 0.000000091 13 6 0.000000326 -0.000000051 -0.000000145 14 6 0.000000692 -0.000001312 -0.000001052 15 6 0.000002441 -0.000000984 -0.000001312 16 6 0.000000255 -0.000001517 -0.000001347 17 6 -0.000000583 -0.000002581 -0.000001765 18 6 -0.000000151 -0.000001545 -0.000000929 19 6 -0.000000294 0.000001074 0.000000828 20 6 -0.000000178 -0.000000842 -0.000000548 21 6 -0.000001002 -0.000001315 -0.000000675 22 6 -0.000001047 -0.000000670 -0.000000213 23 6 -0.000000286 0.000000409 0.000000350 24 6 0.000000549 0.000000866 0.000000481 25 6 0.000000607 0.000000256 0.000000066 26 6 0.000000666 0.000000345 0.000000054 27 6 0.000001350 0.000001453 0.000000677 28 6 0.000001819 0.000001766 0.000000884 29 6 0.000001400 0.000001149 0.000000460 30 6 0.000000734 0.000000026 -0.000000185 31 6 0.000000380 -0.000000391 -0.000000291 32 1 -0.000003029 0.000002949 0.000002852 33 1 -0.000002070 0.000000842 0.000001193 34 1 0.000000541 0.000000461 0.000000275 35 1 0.000000469 -0.000001917 -0.000001450 36 1 -0.000000908 -0.000003298 -0.000002134 37 1 -0.000001620 -0.000002141 -0.000001118 38 1 -0.000001664 -0.000001035 -0.000000330 39 1 0.000001128 0.000001720 0.000000962 40 1 0.000001193 0.000000595 0.000000119 41 1 0.000001625 0.000001990 0.000001026 42 1 0.000001747 0.000001465 0.000000603 43 1 0.000000476 -0.000000554 -0.000000521 44 1 -0.000001750 -0.000000971 -0.000000255 45 1 -0.000001732 -0.000000665 -0.000000020 46 1 0.000002789 -0.000000315 -0.000000925 47 1 0.000002848 -0.000001775 -0.000001989 48 1 0.000002783 -0.000000765 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000036 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 15 112 DE= 2.18D-11 DEPred=-9.72D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00242 0.00286 0.00322 0.00454 0.00859 Eigenvalues --- 0.01014 0.01209 0.01356 0.01520 0.01629 Eigenvalues --- 0.01828 0.01916 0.02060 0.02068 0.02094 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02238 0.02245 0.02267 0.02441 Eigenvalues --- 0.02488 0.02555 0.03232 0.03401 0.04543 Eigenvalues --- 0.04567 0.04783 0.05268 0.05503 0.05538 Eigenvalues --- 0.05662 0.06016 0.06442 0.06616 0.07157 Eigenvalues --- 0.07396 0.08253 0.09077 0.09367 0.12718 Eigenvalues --- 0.14986 0.15498 0.15840 0.15974 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16015 0.16042 0.16114 0.17052 0.18371 Eigenvalues --- 0.19357 0.20968 0.21232 0.22026 0.22183 Eigenvalues --- 0.22931 0.22957 0.23320 0.23546 0.23820 Eigenvalues --- 0.24128 0.24425 0.24757 0.24971 0.24979 Eigenvalues --- 0.25014 0.25166 0.25418 0.25885 0.26989 Eigenvalues --- 0.28629 0.29024 0.29733 0.30400 0.31641 Eigenvalues --- 0.32521 0.32793 0.33505 0.34430 0.34497 Eigenvalues --- 0.34661 0.34740 0.34899 0.35272 0.35341 Eigenvalues --- 0.35360 0.35391 0.35414 0.35441 0.35460 Eigenvalues --- 0.35678 0.35904 0.35989 0.36127 0.36528 Eigenvalues --- 0.39306 0.41156 0.41508 0.41910 0.42321 Eigenvalues --- 0.42945 0.44166 0.45392 0.46290 0.46554 Eigenvalues --- 0.46746 0.46929 0.47058 0.47264 0.47761 Eigenvalues --- 0.47868 0.48007 0.48706 0.51170 0.51722 Eigenvalues --- 0.52663 0.53241 0.54334 0.55587 0.59004 Eigenvalues --- 0.63882 0.65121 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.20688579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41555102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14947 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13321 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02860 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13599 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00001 0.00001 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.058451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972909 6.691892 2 9 0 -2.042501 10.785548 2.824367 3 9 0 2.437561 9.519137 0.032423 4 8 0 1.047525 8.397426 4.476819 5 7 0 1.088606 11.135384 5.110540 6 7 0 2.078635 10.843463 5.978896 7 7 0 2.756046 12.416630 4.498231 8 7 0 -0.525810 7.362370 6.471546 9 7 0 3.815698 4.289742 11.927147 10 6 0 3.051715 11.639114 5.571733 11 6 0 1.512226 12.064744 4.232921 12 6 0 -0.149029 10.399699 5.133795 13 6 0 -0.089733 9.166106 4.189699 14 6 0 -1.387737 8.311799 4.361174 15 6 0 -1.367144 7.088604 3.437486 16 6 0 -1.515315 7.866026 5.789414 17 6 0 -2.201014 7.294496 8.052836 18 6 0 -0.885714 7.039718 7.759748 19 6 0 3.020127 4.760526 11.221756 20 6 0 0.115653 6.462882 8.663408 21 6 0 -0.086650 6.433761 10.050955 22 6 0 0.860686 5.874086 10.893468 23 6 0 2.039613 5.337482 10.355800 24 6 0 2.257455 5.370821 8.971701 25 6 0 1.301094 5.929639 8.137430 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187293 9.343378 2.014962 28 6 0 1.327452 9.829056 0.722529 29 6 0 0.361942 10.624950 0.121475 30 6 0 -0.782144 10.938174 0.849591 31 6 0 -0.919448 10.450137 2.139856 32 1 0 4.009151 11.663305 6.073717 33 1 0 0.887999 12.447579 3.438012 34 1 0 0.883797 7.976149 5.342366 35 1 0 -2.247596 8.940680 4.114301 36 1 0 -2.738607 7.100003 8.970171 37 1 0 -0.983346 6.870295 10.480069 38 1 0 0.701973 5.856556 11.966866 39 1 0 3.172400 4.956724 8.560382 40 1 0 1.461709 5.952115 7.064900 41 1 0 1.964093 8.734175 2.460250 42 1 0 0.507702 10.988517 -0.889982 43 1 0 -1.569452 11.556187 0.430754 44 1 0 -0.968712 11.062313 4.851984 45 1 0 -0.299198 10.072557 6.164126 46 1 0 -0.480894 6.483535 3.640658 47 1 0 -2.257138 6.472963 3.592361 48 1 0 -1.339860 7.401345 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892661 5.497200 2.810642 0.000000 6 N 5.873954 5.190199 6.102722 3.050003 1.348857 7 N 7.592642 5.337443 5.332949 4.367323 2.190175 8 N 2.554329 5.226893 7.409152 2.743294 4.323692 9 N 9.347558 12.624365 13.066380 8.946688 10.038225 10 C 7.160602 5.850439 5.962838 3.965369 2.078518 11 C 6.566307 4.031929 4.998054 3.704680 1.346617 12 C 4.052639 3.011241 5.787041 2.423315 1.439971 13 C 4.016563 2.880977 4.877991 1.402378 2.472749 14 C 2.852113 2.984950 5.901581 2.439510 3.829681 15 C 3.745302 3.807810 5.654885 2.936640 5.020582 16 C 1.737580 4.194405 7.176417 2.928044 4.234380 17 C 1.716066 6.288836 9.528507 4.955538 5.850737 18 C 2.542776 6.302967 8.769449 4.044553 5.262198 19 C 8.187576 11.508573 12.173124 7.912798 9.039721 20 C 3.981365 7.578751 9.445944 4.705143 5.949940 21 C 4.703010 8.659502 10.782494 6.017751 6.920563 22 C 6.077384 9.882376 11.564396 6.897503 7.821475 23 C 6.762400 10.152220 11.145256 6.701486 7.876093 24 C 6.290490 9.251951 9.856554 5.552317 7.035975 25 C 4.973135 7.936505 8.936845 4.422029 6.025528 26 C 5.250406 2.378007 3.626311 2.353176 2.973478 27 C 6.422947 3.628575 2.350430 2.641042 3.578216 28 C 7.600878 4.085240 1.343368 4.027731 4.584559 29 C 7.841010 3.621154 2.353497 4.939728 5.067480 30 C 6.915760 2.347666 3.612191 4.791646 4.657713 31 C 5.583097 1.357314 4.071554 3.680218 3.650591 32 H 7.942129 6.924682 6.600347 4.689059 3.120255 33 H 6.760039 3.424432 4.751311 4.184293 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174344 35 H 2.853262 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199911 10.607934 6.017335 6.769684 37 H 4.429221 8.663763 11.308063 6.518863 7.163506 38 H 6.780964 10.743016 12.603876 7.916832 8.661681 39 H 7.116278 9.699085 9.699572 5.747087 7.376954 40 H 4.908822 7.322820 7.945544 3.584586 5.552028 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880129 4.510113 2.595046 5.983955 6.030364 43 H 7.353748 2.558719 4.512692 5.761683 5.398403 44 H 4.128045 2.311028 6.100185 3.362675 2.074789 45 H 3.458523 3.834247 6.737500 2.732533 2.040991 46 H 4.225576 4.648899 5.545415 2.588090 5.124801 47 H 3.521829 4.385689 6.632687 3.925127 5.936080 48 H 4.644704 3.483512 4.930925 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375368 6.341143 0.000000 9 N 9.019442 11.061554 7.619272 0.000000 10 C 1.321260 1.358072 5.647910 9.746190 0.000000 11 C 2.204717 1.319584 5.592616 11.178450 2.084132 12 C 2.423553 3.593246 3.340195 9.959933 3.460160 13 C 3.273618 4.331231 2.941165 9.944818 4.230187 14 C 4.587165 5.834326 2.469414 10.024800 5.678487 15 C 5.694833 6.820098 3.160430 10.332948 6.692418 16 C 4.670922 6.373357 1.303110 8.881513 5.928013 17 C 5.933952 7.965169 2.304645 7.761420 7.254153 18 C 5.140746 7.267124 1.375900 6.858050 6.437795 19 C 8.085549 10.192716 6.473620 1.162818 8.901614 20 C 5.499944 7.730944 2.454549 5.391183 6.706138 21 C 6.380877 8.643401 3.723888 4.831690 7.550395 22 C 7.094443 9.343251 4.867315 3.508666 8.145982 23 C 7.033821 9.216221 5.076317 2.592560 7.976353 24 C 6.240085 8.360858 4.238349 3.511626 7.175104 25 C 5.423053 7.579031 2.857528 4.834713 6.499660 26 C 3.993681 4.247012 4.401535 11.272726 4.574377 27 C 4.330995 4.251175 5.169165 11.432374 4.625699 28 C 5.405802 4.795034 6.524594 12.744365 5.455655 29 C 6.107714 5.300740 7.194160 13.836082 6.161876 30 C 5.873908 5.293127 6.667718 13.713280 6.122779 31 C 4.886864 4.789393 5.334116 12.496525 5.381597 32 H 2.099530 2.149402 6.262761 9.416448 1.081321 33 H 3.232165 2.148167 6.087736 12.132070 3.144527 34 H 3.170851 4.892418 1.907555 8.095986 4.262604 35 H 5.080705 6.104593 3.318465 10.928647 6.122773 36 H 6.794633 8.857538 3.347899 7.720116 8.104366 37 H 6.739610 8.973699 4.064447 5.637740 7.944502 38 H 7.913293 10.150581 5.828676 3.485938 8.936273 39 H 6.520283 8.504389 4.881304 3.491962 7.321265 40 H 5.048296 7.074819 2.508211 5.652096 6.090946 41 H 4.104033 4.282643 4.916499 10.620902 4.393508 42 H 7.047720 6.010607 8.270985 14.835607 6.974886 43 H 6.678203 5.999555 7.427548 14.627649 6.913156 44 H 3.256401 3.979088 4.063092 10.900285 4.124873 45 H 2.506531 4.195760 2.736964 9.142524 3.746151 46 H 5.570235 6.812843 2.964506 9.588500 6.541282 47 H 6.602707 7.828141 3.475378 10.541084 7.667525 48 H 6.034200 6.809734 4.161723 11.278801 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405359 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730087 4.783749 3.914677 4.694592 18 C 6.590866 4.327564 4.230882 3.663404 4.349266 19 C 10.221017 8.882967 8.861726 8.894290 9.233795 20 C 7.277395 5.294030 5.231030 4.918119 5.468133 21 C 8.253114 6.317516 6.466842 6.131351 6.768047 22 C 9.116559 7.394223 7.528693 7.325894 7.875910 23 C 9.111742 7.595099 7.563946 7.518566 7.907939 24 C 8.235290 6.768330 6.540720 6.572194 6.834912 25 C 7.275251 5.577285 5.290907 5.211968 5.527402 26 C 3.188175 2.501648 1.520204 2.534989 3.004009 27 C 3.525727 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705519 29 C 4.505568 5.043330 4.345421 5.136836 5.146980 30 C 4.240308 4.364080 3.843954 4.426715 4.675320 31 C 3.591784 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853931 3.505575 4.809977 5.814145 34 H 4.282803 2.642693 1.921561 2.497051 3.079454 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072160 5.684337 5.842793 4.953398 5.700144 37 H 8.499237 6.460296 6.755594 6.299392 7.056411 38 H 9.950478 8.249558 8.489066 8.260851 8.862816 39 H 8.485697 7.238741 6.889360 7.048739 7.169131 40 H 6.736980 5.109271 4.582957 4.582313 4.738370 41 H 3.799899 3.793033 2.719514 3.876426 3.841878 42 H 5.330241 6.088013 5.429666 6.191296 6.119751 43 H 4.920553 5.047144 4.693797 5.099733 5.388939 44 H 2.746481 1.091034 2.192448 2.825208 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850714 6.218077 5.720987 10.219638 6.713637 27 C 4.871668 7.220420 6.527387 10.446381 7.324446 28 C 6.132547 8.521002 7.886759 11.780871 8.709601 29 C 6.577331 8.975921 8.529581 12.832524 9.505161 30 C 5.863232 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823768 6.573833 11.418093 7.715333 32 H 6.709686 7.846627 6.941179 8.667689 6.993584 33 H 5.682924 7.575808 7.146217 11.145556 7.982348 34 H 2.442892 4.162614 3.138759 7.033589 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120239 6.251181 9.678279 6.859640 42 H 7.645710 10.047733 9.610019 13.848984 10.578390 43 H 6.506570 8.755400 8.635980 13.553265 9.826390 44 H 3.375469 5.095141 4.964197 9.808025 6.071043 45 H 2.547180 3.860279 3.476799 8.050790 4.410019 46 H 2.756530 4.804559 4.176137 8.526369 5.058094 47 H 2.705174 4.535847 4.423701 9.433433 5.598728 48 H 3.435112 5.728540 5.400639 10.196874 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640949 9.537848 9.292106 8.082244 7.010790 28 C 10.027325 10.922805 10.652761 9.422823 8.377763 29 C 10.787116 11.783688 11.641018 10.465435 9.337210 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036675 10.119141 9.086598 7.831769 32 H 7.742231 8.164429 7.888685 7.145775 6.668389 33 H 8.991494 9.939587 9.986765 9.087223 8.046037 34 H 5.048915 5.935819 5.782128 4.674050 3.489230 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192451 8.973115 8.595518 7.334657 6.366739 42 H 11.866051 12.850359 12.678666 11.483594 10.378627 43 H 10.999374 12.151553 12.255782 11.218366 9.964484 44 H 7.016468 8.170919 8.492096 7.731319 6.503115 45 H 5.328551 6.429555 6.742485 6.043614 4.859901 46 H 6.422602 7.400981 7.263575 6.095630 4.868597 47 H 6.813662 7.961511 8.092929 7.108696 5.797747 48 H 7.822457 8.914991 8.895389 7.770276 6.493758 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547448 5.460626 6.260287 7.057584 7.125574 33 H 3.000164 3.427931 3.797846 3.820750 3.430394 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295804 9.591880 10.016889 9.192558 37 H 8.274263 9.082172 10.454838 11.099896 10.456301 38 H 9.984004 10.556224 11.941821 12.773663 12.313377 39 H 8.093604 8.125633 9.411450 10.547161 10.529599 40 H 5.852833 6.089158 7.434674 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452446 4.467317 5.684739 6.103759 5.406183 46 H 3.330108 3.688420 4.793548 5.499667 5.265417 47 H 4.012442 4.753059 5.687581 6.012123 5.443942 48 H 2.666549 3.209198 3.973680 4.293691 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421692 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888541 4.860069 0.000000 35 H 2.817955 7.099217 4.752647 3.499155 0.000000 36 H 7.822144 8.645543 8.506093 5.201001 5.216192 37 H 9.076260 8.204506 9.175979 5.577198 6.812329 38 H 10.968141 8.909824 10.780423 6.957711 8.937256 39 H 9.388502 7.201520 9.357888 4.970942 8.063244 40 H 7.082244 6.331635 7.461536 2.719894 5.603258 41 H 3.370755 5.081260 3.987902 3.169895 4.529553 42 H 3.392128 7.823592 4.583124 6.932386 6.068621 43 H 2.137027 7.935699 3.984626 6.554314 4.568291 44 H 2.780796 5.160712 2.713974 3.632722 2.584771 45 H 4.089257 4.593531 3.805504 2.543560 3.046174 46 H 4.263645 7.273946 6.122479 2.643120 3.063190 47 H 4.440393 8.506653 6.753646 3.897121 2.522328 48 H 3.087823 7.768078 5.614741 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195424 8.745224 10.012461 7.276040 5.403244 42 H 11.085201 12.184459 13.844613 11.523564 9.463384 43 H 9.702894 11.103596 13.066256 11.494735 9.198123 44 H 5.982632 7.017732 8.972883 8.257072 6.076024 45 H 4.760324 5.417556 7.242154 6.630671 4.570584 46 H 5.820739 6.868739 8.433150 6.315172 3.972600 47 H 5.435608 7.015764 8.903293 7.513994 5.114649 48 H 6.733547 8.114914 9.912826 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526571 6.465206 6.100840 4.761353 4.391125 47 H 4.920726 6.937288 6.025599 4.930397 4.837828 48 H 3.563344 5.200213 4.599527 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738942 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921785452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378045583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000019 0.000010 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2987 2513. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000331 -0.000003071 -0.000002095 2 9 -0.000000346 -0.000001425 -0.000000940 3 9 0.000002407 0.000002884 0.000001480 4 8 0.000000720 0.000000813 0.000000360 5 7 -0.000001933 0.000000563 0.000001130 6 7 -0.000002344 0.000001328 0.000001432 7 7 -0.000002563 0.000002183 0.000002315 8 7 0.000000453 -0.000000911 -0.000000729 9 7 -0.000000332 0.000001583 0.000001213 10 6 -0.000002700 0.000002364 0.000002235 11 6 -0.000002292 0.000001255 0.000001430 12 6 -0.000001290 -0.000000211 0.000000104 13 6 0.000000150 -0.000000180 -0.000000104 14 6 0.000000893 -0.000001136 -0.000001128 15 6 0.000002369 -0.000001042 -0.000001332 16 6 0.000000372 -0.000001645 -0.000001169 17 6 -0.000000534 -0.000002696 -0.000001793 18 6 -0.000000162 -0.000001475 -0.000001071 19 6 -0.000000345 0.000001079 0.000000787 20 6 -0.000000215 -0.000000849 -0.000000561 21 6 -0.000001001 -0.000001298 -0.000000643 22 6 -0.000001031 -0.000000702 -0.000000236 23 6 -0.000000234 0.000000399 0.000000375 24 6 0.000000568 0.000000870 0.000000555 25 6 0.000000569 0.000000246 0.000000012 26 6 0.000000661 0.000000330 0.000000080 27 6 0.000001390 0.000001422 0.000000682 28 6 0.000001759 0.000001841 0.000000804 29 6 0.000001437 0.000001115 0.000000482 30 6 0.000000739 0.000000022 -0.000000166 31 6 0.000000404 -0.000000355 -0.000000420 32 1 -0.000003012 0.000002934 0.000002856 33 1 -0.000002103 0.000000902 0.000001096 34 1 0.000000503 0.000000474 0.000000254 35 1 0.000000465 -0.000001881 -0.000001455 36 1 -0.000000918 -0.000003296 -0.000002142 37 1 -0.000001630 -0.000002146 -0.000001145 38 1 -0.000001670 -0.000001043 -0.000000345 39 1 0.000001121 0.000001750 0.000000958 40 1 0.000001196 0.000000620 0.000000135 41 1 0.000001632 0.000001975 0.000001022 42 1 0.000001746 0.000001458 0.000000617 43 1 0.000000483 -0.000000555 -0.000000506 44 1 -0.000001780 -0.000000964 -0.000000260 45 1 -0.000001727 -0.000000698 -0.000000065 46 1 0.000002824 -0.000000307 -0.000000900 47 1 0.000002851 -0.000001769 -0.000001974 48 1 0.000002779 -0.000000755 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000026 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 15 113 DE= -3.50D-11 DEPred=-8.06D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00258 0.00286 0.00327 0.00446 0.00857 Eigenvalues --- 0.01012 0.01213 0.01356 0.01513 0.01629 Eigenvalues --- 0.01827 0.01916 0.02061 0.02068 0.02088 Eigenvalues --- 0.02127 0.02138 0.02171 0.02176 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02230 0.02239 0.02245 0.02265 0.02441 Eigenvalues --- 0.02488 0.02556 0.03232 0.03402 0.04529 Eigenvalues --- 0.04549 0.04782 0.05264 0.05503 0.05533 Eigenvalues --- 0.05662 0.06019 0.06406 0.06617 0.07166 Eigenvalues --- 0.07389 0.08253 0.09076 0.09368 0.12718 Eigenvalues --- 0.14961 0.15496 0.15839 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16014 0.16042 0.16114 0.17059 0.18370 Eigenvalues --- 0.19357 0.20966 0.21230 0.22026 0.22184 Eigenvalues --- 0.22932 0.22980 0.23316 0.23545 0.23820 Eigenvalues --- 0.24129 0.24425 0.24758 0.24975 0.24981 Eigenvalues --- 0.25014 0.25166 0.25421 0.25885 0.26984 Eigenvalues --- 0.28627 0.29021 0.29716 0.30400 0.31647 Eigenvalues --- 0.32508 0.32767 0.33490 0.34432 0.34496 Eigenvalues --- 0.34661 0.34738 0.34899 0.35270 0.35345 Eigenvalues --- 0.35361 0.35392 0.35413 0.35440 0.35456 Eigenvalues --- 0.35676 0.35904 0.35990 0.36115 0.36522 Eigenvalues --- 0.39329 0.41160 0.41508 0.41916 0.42320 Eigenvalues --- 0.42950 0.44137 0.45392 0.46288 0.46540 Eigenvalues --- 0.46740 0.46930 0.47058 0.47255 0.47758 Eigenvalues --- 0.47868 0.48004 0.48707 0.51153 0.51779 Eigenvalues --- 0.52661 0.53240 0.54332 0.55580 0.59007 Eigenvalues --- 0.63881 0.64993 1.26130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.05559474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57948002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 -0.00000 0.00000 0.00000 0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14947 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44565 0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 -0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00001 0.00001 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02995 0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.871831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972883 6.691883 2 9 0 -2.042499 10.785557 2.824372 3 9 0 2.437553 9.519133 0.032417 4 8 0 1.047521 8.397420 4.476814 5 7 0 1.088616 11.135374 5.110543 6 7 0 2.078641 10.843446 5.978899 7 7 0 2.756063 12.416611 4.498236 8 7 0 -0.525811 7.362376 6.471547 9 7 0 3.815707 4.289773 11.927154 10 6 0 3.051727 11.639092 5.571738 11 6 0 1.512241 12.064733 4.232925 12 6 0 -0.149025 10.399697 5.133796 13 6 0 -0.089735 9.166105 4.189698 14 6 0 -1.387741 8.311803 4.361174 15 6 0 -1.367155 7.088611 3.437482 16 6 0 -1.515319 7.866024 5.789413 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039711 7.759745 19 6 0 3.020134 4.760551 11.221762 20 6 0 0.115653 6.462883 8.663407 21 6 0 -0.086657 6.433753 10.050953 22 6 0 0.860681 5.874085 10.893468 23 6 0 2.039617 5.337499 10.355804 24 6 0 2.257466 5.370847 8.971705 25 6 0 1.301102 5.929657 8.137432 26 6 0 0.045826 9.650212 2.755025 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327446 9.829055 0.722526 29 6 0 0.361938 10.624954 0.121475 30 6 0 -0.782144 10.938181 0.849593 31 6 0 -0.919449 10.450143 2.139858 32 1 0 4.009162 11.663277 6.073722 33 1 0 0.888017 12.447572 3.438016 34 1 0 0.883795 7.976147 5.342363 35 1 0 -2.247598 8.940688 4.114306 36 1 0 -2.738618 7.099965 8.970158 37 1 0 -0.983361 6.870275 10.480064 38 1 0 0.701963 5.856549 11.966865 39 1 0 3.172418 4.956762 8.560389 40 1 0 1.461723 5.952139 7.064903 41 1 0 1.964086 8.734169 2.460245 42 1 0 0.507698 10.988522 -0.889982 43 1 0 -1.569451 11.556199 0.430759 44 1 0 -0.968703 11.062316 4.851986 45 1 0 -0.299196 10.072554 6.164126 46 1 0 -0.480906 6.483539 3.640648 47 1 0 -2.257151 6.472972 3.592359 48 1 0 -1.339876 7.401355 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892663 5.497202 2.810639 0.000000 6 N 5.873971 5.190202 6.102727 3.050002 1.348857 7 N 7.592663 5.337449 5.332951 4.367318 2.190175 8 N 2.554329 5.226892 7.409151 2.743292 4.323681 9 N 9.347558 12.624359 13.066380 8.946686 10.038201 10 C 7.160620 5.850443 5.962844 3.965367 2.078518 11 C 6.566329 4.031934 4.998054 3.704676 1.346617 12 C 4.052660 3.011241 5.787041 2.423316 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745289 3.807808 5.654883 2.936641 5.020582 16 C 1.737581 4.194408 7.176417 2.928044 4.234382 17 C 1.716066 6.288845 9.528509 4.955542 5.850752 18 C 2.542776 6.302969 8.769450 4.044554 5.262198 19 C 8.187576 11.508567 12.173124 7.912796 9.039698 20 C 3.981365 7.578751 9.445944 4.705143 5.949931 21 C 4.703010 8.659503 10.782498 6.017755 6.920561 22 C 6.077383 9.882374 11.564399 6.897505 7.821467 23 C 6.762400 10.152216 11.145256 6.701484 7.876073 24 C 6.290490 9.251945 9.856550 5.552311 7.035948 25 C 4.973135 7.936501 8.936841 4.422023 6.025505 26 C 5.250413 2.378007 3.626311 2.353176 2.973479 27 C 6.422952 3.628575 2.350430 2.641042 3.578217 28 C 7.600882 4.085240 1.343368 4.027731 4.584561 29 C 7.841016 3.621154 2.353497 4.939727 5.067483 30 C 6.915768 2.347666 3.612191 4.791646 4.657716 31 C 5.583106 1.357314 4.071554 3.680218 3.650593 32 H 7.942146 6.924686 6.600354 4.689056 3.120255 33 H 6.760062 3.424438 4.751307 4.184289 2.135287 34 H 4.108086 4.774543 5.743735 0.976449 3.174336 35 H 2.853263 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199921 10.607937 6.017340 6.769703 37 H 4.429220 8.663766 11.308069 6.518870 7.163513 38 H 6.780964 10.743015 12.603882 7.916836 8.661677 39 H 7.116278 9.699077 9.699565 5.747077 7.376918 40 H 4.908823 7.322814 7.945536 3.584574 5.551996 41 H 6.564433 4.515917 2.595127 2.240546 3.681890 42 H 8.880134 4.510113 2.595046 5.983955 6.030367 43 H 7.353757 2.558719 4.512693 5.761683 5.398406 44 H 4.128072 2.311028 6.100183 3.362675 2.074789 45 H 3.458545 3.834245 6.737501 2.732534 2.040991 46 H 4.225565 4.648896 5.545409 2.588089 5.124798 47 H 3.521808 4.385690 6.632686 3.925127 5.936079 48 H 4.644692 3.483509 4.930926 3.323394 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375354 6.341131 0.000000 9 N 9.019411 11.061517 7.619273 0.000000 10 C 1.321260 1.358072 5.647896 9.746152 0.000000 11 C 2.204717 1.319584 5.592606 11.178422 2.084132 12 C 2.423553 3.593246 3.340189 9.959919 3.460160 13 C 3.273618 4.331230 2.941162 9.944814 4.230187 14 C 4.587163 5.834325 2.469415 10.024802 5.678485 15 C 5.694832 6.820097 3.160437 10.332962 6.692417 16 C 4.670920 6.373357 1.303110 8.881513 5.928012 17 C 5.933964 7.965183 2.304645 7.761420 7.254165 18 C 5.140743 7.267122 1.375900 6.858050 6.437791 19 C 8.085520 10.192683 6.473621 1.162818 8.901579 20 C 5.499931 7.730931 2.454549 5.391183 6.706124 21 C 6.380872 8.643397 3.723888 4.831690 7.550389 22 C 7.094432 9.343239 4.867315 3.508665 8.145968 23 C 7.033795 9.216194 5.076317 2.592560 7.976323 24 C 6.240049 8.360821 4.238350 3.511626 7.175063 25 C 5.423021 7.579000 2.857528 4.834713 6.499625 26 C 3.993683 4.247015 4.401533 11.272722 4.574380 27 C 4.330999 4.251177 5.169163 11.432371 4.625703 28 C 5.405807 4.795037 6.524593 12.744363 5.455661 29 C 6.107718 5.300746 7.194159 13.836079 6.161883 30 C 5.873913 5.293134 6.667717 13.713275 6.122785 31 C 4.886867 4.789398 5.334115 12.496520 5.381602 32 H 2.099530 2.149402 6.262746 9.416403 1.081321 33 H 3.232165 2.148167 6.087728 12.132045 3.144527 34 H 3.170842 4.892409 1.907553 8.095983 4.262594 35 H 5.080703 6.104594 3.318465 10.928645 6.122772 36 H 6.794650 8.857558 3.347899 7.720115 8.104383 37 H 6.739617 8.973706 4.064446 5.637740 7.944509 38 H 7.913288 10.150574 5.828676 3.485938 8.936266 39 H 6.520237 8.504339 4.881305 3.491963 7.321211 40 H 5.048255 7.074779 2.508212 5.652096 6.090902 41 H 4.104035 4.282642 4.916498 10.620901 4.393510 42 H 7.047726 6.010614 8.270984 14.835604 6.974894 43 H 6.678207 5.999563 7.427547 14.627644 6.913163 44 H 3.256401 3.979088 4.063088 10.900272 4.124873 45 H 2.506530 4.195760 2.736956 9.142510 3.746151 46 H 5.570233 6.812839 2.964517 9.588518 6.541279 47 H 6.602705 7.828140 3.475385 10.541099 7.667524 48 H 6.034202 6.809735 4.161730 11.278816 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552178 1.532916 0.000000 16 C 5.405360 2.952302 2.506309 1.501619 2.481512 17 C 7.150901 4.730102 4.783756 3.914677 4.694585 18 C 6.590866 4.327566 4.230884 3.663404 4.349268 19 C 10.220991 8.882954 8.861722 8.894292 9.233807 20 C 7.277386 5.294026 5.231029 4.918120 5.468139 21 C 8.253112 6.317518 6.466843 6.131352 6.768051 22 C 9.116550 7.394220 7.528693 7.325895 7.875917 23 C 9.111720 7.595088 7.563942 7.518567 7.907950 24 C 8.235260 6.768314 6.540713 6.572195 6.834927 25 C 7.275226 5.577272 5.290901 5.211969 5.527414 26 C 3.188176 2.501648 1.520205 2.534989 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803839 4.786863 4.705518 29 C 4.505572 5.043330 4.345421 5.136836 5.146978 30 C 4.240313 4.364080 3.843954 4.426715 4.675318 31 C 3.591788 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579648 7.535392 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282795 2.642690 1.921561 2.497052 3.079460 35 H 4.889797 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684355 5.842800 4.953398 5.700136 37 H 8.499246 6.460304 6.755599 6.299392 7.056411 38 H 9.950473 8.249558 8.489068 8.260852 8.862822 39 H 8.485657 7.238719 6.889350 7.048741 7.169148 40 H 6.736947 5.109252 4.582947 4.582315 4.738387 41 H 3.799896 3.793033 2.719514 3.876425 3.841878 42 H 5.330245 6.088013 5.429666 6.191296 6.119749 43 H 4.920559 5.047144 4.693797 5.099734 5.388937 44 H 2.746482 1.091034 2.192448 2.825210 4.236734 45 H 3.313550 1.091400 2.182634 2.745143 4.180795 46 H 5.955934 4.204275 2.765977 2.164267 1.092166 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720988 10.219634 6.713636 27 C 4.871668 7.220424 6.527388 10.446380 7.324446 28 C 6.132548 8.521005 7.886760 11.780869 8.709601 29 C 6.577332 8.975925 8.529582 12.832521 9.505161 30 C 5.863233 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823775 6.573835 11.418089 7.715333 32 H 6.709683 7.846637 6.941173 8.667648 6.993567 33 H 5.682928 7.575824 7.146219 11.145534 7.982341 34 H 2.442893 4.162618 3.138761 7.033586 3.729523 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409227 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893188 7.120242 6.251182 9.678278 6.859641 42 H 7.645711 10.047737 9.610020 13.848982 10.578390 43 H 6.506572 8.755406 8.635982 13.553260 9.826389 44 H 3.375476 5.095160 4.964202 9.808013 6.071042 45 H 2.547182 3.860296 3.476801 8.050778 4.410015 46 H 2.756531 4.804553 4.176142 8.526386 5.058104 47 H 2.705172 4.535834 4.423701 9.433446 5.598734 48 H 3.435112 5.728534 5.400642 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008739 8.963623 7.864568 6.662474 27 C 8.640952 9.537850 9.292105 8.082239 7.010786 28 C 10.027328 10.922807 10.652760 9.422819 8.377758 29 C 10.787118 11.783689 11.641016 10.465430 9.337206 30 C 10.268329 11.367645 11.388504 10.305491 9.085033 31 C 8.911248 10.036675 10.119138 9.086593 7.831765 32 H 7.742223 8.164412 7.888650 7.145727 6.668350 33 H 8.991493 9.939580 9.986747 9.087197 8.046016 34 H 5.048918 5.935820 5.782126 4.674044 3.489223 35 H 6.796923 8.063653 8.385672 7.525536 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595518 7.334653 6.366734 42 H 11.866054 12.850360 12.678664 11.483590 10.378623 43 H 10.999375 12.151553 12.255779 11.218361 9.964480 44 H 7.016471 8.170918 8.492087 7.731305 6.503105 45 H 5.328552 6.429552 6.742475 6.043598 4.859886 46 H 6.422610 7.400992 7.263592 6.095649 4.868615 47 H 6.813664 7.961516 8.092941 7.108713 5.797762 48 H 7.822461 8.914998 8.895401 7.770291 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547451 5.460630 6.260293 7.057592 7.125581 33 H 3.000164 3.427928 3.797843 3.820751 3.430398 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591884 10.016895 9.192566 37 H 8.274268 9.082178 10.454844 11.099901 10.456305 38 H 9.984006 10.556228 11.941825 12.773666 12.313378 39 H 8.093596 8.125625 9.411443 10.547154 10.529592 40 H 5.852825 6.089150 7.434666 8.441322 8.278021 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933520 4.008660 45 H 3.452445 4.467318 5.684740 6.103759 5.406182 46 H 3.330104 3.688415 4.793543 5.499661 5.265412 47 H 4.012442 4.753059 5.687581 6.012122 5.443942 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990296 4.159761 0.000000 34 H 4.430393 4.888531 4.860061 0.000000 35 H 2.817956 7.099215 4.752651 3.499155 0.000000 36 H 7.822152 8.645559 8.506114 5.201006 5.216192 37 H 9.076264 8.204511 9.175988 5.577203 6.812326 38 H 10.968142 8.909814 10.780421 6.957714 8.937254 39 H 9.388494 7.201457 9.357854 4.970933 8.063244 40 H 7.082237 6.331586 7.461508 2.719881 5.603259 41 H 3.370755 5.081263 3.987897 3.169895 4.529553 42 H 3.392128 7.823600 4.583125 6.932386 6.068622 43 H 2.137027 7.935706 3.984632 6.554315 4.568292 44 H 2.780794 5.160711 2.713974 3.632720 2.584772 45 H 4.089256 4.593531 3.805504 2.543557 3.046170 46 H 4.263641 7.273943 6.122475 2.643127 3.063190 47 H 4.440393 8.506651 6.753647 3.897125 2.522329 48 H 3.087821 7.768080 5.614741 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745230 10.012466 7.276031 5.403234 42 H 11.085206 12.184464 13.844616 11.523557 9.463378 43 H 9.702902 11.103599 13.066257 11.494728 9.198118 44 H 5.982656 7.017741 8.972884 8.257053 6.076009 45 H 4.760345 5.417564 7.242154 6.630649 4.570564 46 H 5.820732 6.868743 8.433160 6.315194 3.972621 47 H 5.435591 7.015759 8.903296 7.514015 5.114670 48 H 6.733539 8.114915 9.912832 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542297 7.158946 6.056917 1.774706 0.000000 46 H 3.526567 6.465200 6.100835 4.761353 4.391126 47 H 4.920725 6.937288 6.025599 4.930399 4.837827 48 H 3.563347 5.200211 4.599524 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921588021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377848267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000014 -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000198 -0.000003038 -0.000002122 2 9 -0.000000289 -0.000001467 -0.000000967 3 9 0.000002427 0.000002894 0.000001465 4 8 0.000000695 0.000000805 0.000000398 5 7 -0.000001991 0.000000769 0.000000932 6 7 -0.000002232 0.000001314 0.000001590 7 7 -0.000002742 0.000002212 0.000002283 8 7 0.000000345 -0.000000955 -0.000000837 9 7 -0.000000315 0.000001560 0.000001224 10 6 -0.000002670 0.000002286 0.000002224 11 6 -0.000002159 0.000001266 0.000001427 12 6 -0.000001403 -0.000000386 0.000000097 13 6 0.000000258 -0.000000071 -0.000000157 14 6 0.000000767 -0.000001276 -0.000001045 15 6 0.000002431 -0.000000984 -0.000001311 16 6 0.000000307 -0.000001572 -0.000001301 17 6 -0.000000566 -0.000002606 -0.000001783 18 6 -0.000000148 -0.000001525 -0.000000967 19 6 -0.000000455 0.000001152 0.000000698 20 6 -0.000000166 -0.000000848 -0.000000554 21 6 -0.000000989 -0.000001317 -0.000000640 22 6 -0.000000914 -0.000000732 -0.000000268 23 6 -0.000000236 0.000000388 0.000000393 24 6 0.000000523 0.000000867 0.000000624 25 6 0.000000629 0.000000229 0.000000057 26 6 0.000000674 0.000000329 0.000000055 27 6 0.000001368 0.000001444 0.000000681 28 6 0.000001764 0.000001787 0.000000902 29 6 0.000001431 0.000001144 0.000000444 30 6 0.000000739 0.000000021 -0.000000174 31 6 0.000000367 -0.000000380 -0.000000300 32 1 -0.000003009 0.000002951 0.000002858 33 1 -0.000002070 0.000000864 0.000001170 34 1 0.000000541 0.000000478 0.000000223 35 1 0.000000462 -0.000001896 -0.000001460 36 1 -0.000000905 -0.000003300 -0.000002124 37 1 -0.000001633 -0.000002132 -0.000001134 38 1 -0.000001678 -0.000001026 -0.000000361 39 1 0.000001091 0.000001737 0.000000955 40 1 0.000001179 0.000000605 0.000000131 41 1 0.000001619 0.000001992 0.000001018 42 1 0.000001742 0.000001464 0.000000608 43 1 0.000000472 -0.000000554 -0.000000521 44 1 -0.000001759 -0.000000967 -0.000000254 45 1 -0.000001722 -0.000000663 -0.000000037 46 1 0.000002788 -0.000000310 -0.000000921 47 1 0.000002844 -0.000001783 -0.000001987 48 1 0.000002784 -0.000000771 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000032 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 15 114 DE= 3.41D-11 DEPred=-3.87D-12 R=-8.81D+00 Trust test=-8.81D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.75024248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 -0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51368 D17 1.44565 -0.00000 0.00000 0.00000 0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.073962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972916 6.691894 2 9 0 -2.042502 10.785544 2.824364 3 9 0 2.437564 9.519140 0.032425 4 8 0 1.047526 8.397427 4.476820 5 7 0 1.088604 11.135385 5.110541 6 7 0 2.078631 10.843465 5.978899 7 7 0 2.756043 12.416632 4.498234 8 7 0 -0.525810 7.362369 6.471546 9 7 0 3.815697 4.289736 11.927144 10 6 0 3.051711 11.639117 5.571736 11 6 0 1.512224 12.064745 4.232921 12 6 0 -0.149032 10.399699 5.133794 13 6 0 -0.089733 9.166106 4.189699 14 6 0 -1.387737 8.311798 4.361173 15 6 0 -1.367141 7.088602 3.437486 16 6 0 -1.515315 7.866027 5.789414 17 6 0 -2.201011 7.294503 8.052838 18 6 0 -0.885713 7.039720 7.759749 19 6 0 3.020127 4.760522 11.221754 20 6 0 0.115654 6.462882 8.663408 21 6 0 -0.086647 6.433765 10.050955 22 6 0 0.860689 5.874088 10.893468 23 6 0 2.039613 5.337479 10.355798 24 6 0 2.257452 5.370814 8.971699 25 6 0 1.301091 5.929634 8.137429 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829057 0.722530 29 6 0 0.361943 10.624949 0.121475 30 6 0 -0.782143 10.938172 0.849589 31 6 0 -0.919449 10.450135 2.139854 32 1 0 4.009146 11.663309 6.073722 33 1 0 0.887998 12.447578 3.438011 34 1 0 0.883796 7.976149 5.342366 35 1 0 -2.247596 8.940678 4.114300 36 1 0 -2.738604 7.100013 8.970174 37 1 0 -0.983340 6.870303 10.480070 38 1 0 0.701978 5.856562 11.966866 39 1 0 3.172395 4.956712 8.560379 40 1 0 1.461705 5.952106 7.064898 41 1 0 1.964095 8.734178 2.460252 42 1 0 0.507704 10.988517 -0.889983 43 1 0 -1.569452 11.556184 0.430751 44 1 0 -0.968715 11.062312 4.851982 45 1 0 -0.299202 10.072558 6.164125 46 1 0 -0.480891 6.483534 3.640660 47 1 0 -2.257135 6.472961 3.592361 48 1 0 -1.339857 7.401342 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402616 3.892662 5.497199 2.810641 0.000000 6 N 5.873946 5.190200 6.102722 3.050003 1.348857 7 N 7.592635 5.337446 5.332948 4.367322 2.190175 8 N 2.554329 5.226894 7.409152 2.743294 4.323693 9 N 9.347558 12.624366 13.066378 8.946688 10.038228 10 C 7.160594 5.850441 5.962839 3.965369 2.078518 11 C 6.566301 4.031931 4.998052 3.704679 1.346617 12 C 4.052633 3.011241 5.787040 2.423315 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901582 2.439510 3.829681 15 C 3.745305 3.807809 5.654887 2.936640 5.020582 16 C 1.737580 4.194405 7.176417 2.928044 4.234379 17 C 1.716066 6.288834 9.528506 4.955536 5.850732 18 C 2.542776 6.302967 8.769449 4.044552 5.262196 19 C 8.187575 11.508574 12.173122 7.912798 9.039723 20 C 3.981365 7.578752 9.445943 4.705143 5.949940 21 C 4.703011 8.659502 10.782492 6.017749 6.920560 22 C 6.077384 9.882376 11.564393 6.897501 7.821473 23 C 6.762400 10.152221 11.145254 6.701486 7.876095 24 C 6.290490 9.251953 9.856554 5.552319 7.035981 25 C 4.973135 7.936507 8.936846 4.422031 6.025533 26 C 5.250404 2.378007 3.626311 2.353176 2.973478 27 C 6.422947 3.628575 2.350430 2.641042 3.578216 28 C 7.600878 4.085240 1.343368 4.027731 4.584559 29 C 7.841009 3.621154 2.353497 4.939728 5.067480 30 C 6.915759 2.347666 3.612191 4.791646 4.657714 31 C 5.583095 1.357314 4.071554 3.680218 3.650592 32 H 7.942121 6.924684 6.600349 4.689059 3.120255 33 H 6.760034 3.424435 4.751308 4.184292 2.135286 34 H 4.108079 4.774543 5.743735 0.976449 3.174344 35 H 2.853261 2.260427 6.240757 3.359221 4.115758 36 H 2.453349 7.199908 10.607934 6.017333 6.769676 37 H 4.429222 8.663762 11.308060 6.518860 7.163499 38 H 6.780964 10.743015 12.603873 7.916829 8.661677 39 H 7.116277 9.699088 9.699573 5.747090 7.376962 40 H 4.908822 7.322822 7.945547 3.584590 5.552036 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030364 43 H 7.353746 2.558719 4.512692 5.761683 5.398404 44 H 4.128040 2.311029 6.100184 3.362675 2.074789 45 H 3.458515 3.834247 6.737500 2.732533 2.040991 46 H 4.225579 4.648899 5.545417 2.588090 5.124801 47 H 3.521835 4.385689 6.632689 3.925127 5.936080 48 H 4.644707 3.483512 4.930927 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375368 6.341144 0.000000 9 N 9.019445 11.061555 7.619272 0.000000 10 C 1.321260 1.358072 5.647911 9.746192 0.000000 11 C 2.204717 1.319584 5.592617 11.178452 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273618 4.331231 2.941166 9.944819 4.230188 14 C 4.587165 5.834326 2.469414 10.024799 5.678487 15 C 5.694833 6.820098 3.160428 10.332945 6.692419 16 C 4.670920 6.373355 1.303110 8.881513 5.928012 17 C 5.933944 7.965162 2.304646 7.761420 7.254146 18 C 5.140743 7.267122 1.375900 6.858049 6.437792 19 C 8.085552 10.192718 6.473620 1.162818 8.901616 20 C 5.499943 7.730942 2.454549 5.391183 6.706137 21 C 6.380872 8.643397 3.723888 4.831690 7.550389 22 C 7.094440 9.343247 4.867315 3.508665 8.145978 23 C 7.033823 9.216222 5.076317 2.592560 7.976355 24 C 6.240091 8.360863 4.238349 3.511625 7.175110 25 C 5.423058 7.579035 2.857528 4.834712 6.499665 26 C 3.993682 4.247013 4.401535 11.272725 4.574378 27 C 4.330996 4.251175 5.169165 11.432372 4.625700 28 C 5.405803 4.795034 6.524594 12.744363 5.455656 29 C 6.107715 5.300741 7.194160 13.836081 6.161878 30 C 5.873910 5.293129 6.667719 13.713280 6.122781 31 C 4.886865 4.789395 5.334117 12.496525 5.381599 32 H 2.099530 2.149401 6.262762 9.416451 1.081321 33 H 3.232165 2.148167 6.087737 12.132072 3.144527 34 H 3.170853 4.892419 1.907555 8.095985 4.262605 35 H 5.080705 6.104594 3.318466 10.928646 6.122773 36 H 6.794624 8.857530 3.347899 7.720116 8.104356 37 H 6.739602 8.973691 4.064447 5.637740 7.944493 38 H 7.913288 10.150575 5.828676 3.485938 8.936267 39 H 6.520293 8.504398 4.881304 3.491962 7.321276 40 H 5.048305 7.074827 2.508211 5.652096 6.090956 41 H 4.104033 4.282642 4.916499 10.620900 4.393508 42 H 7.047722 6.010609 8.270985 14.835606 6.974888 43 H 6.678205 5.999558 7.427548 14.627649 6.913159 44 H 3.256401 3.979088 4.063094 10.900289 4.124873 45 H 2.506530 4.195760 2.736967 9.142527 3.746151 46 H 5.570234 6.812843 2.964503 9.588495 6.541282 47 H 6.602707 7.828141 3.475376 10.541080 7.667526 48 H 6.034201 6.809735 4.161721 11.278797 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952298 2.506307 1.501619 2.481513 17 C 7.150880 4.730083 4.783747 3.914677 4.694594 18 C 6.590864 4.327563 4.230882 3.663404 4.349266 19 C 10.221019 8.882969 8.861727 8.894289 9.233791 20 C 7.277395 5.294030 5.231030 4.918119 5.468132 21 C 8.253111 6.317515 6.466840 6.131351 6.768046 22 C 9.116557 7.394223 7.528692 7.325893 7.875908 23 C 9.111743 7.595102 7.563946 7.518565 7.907936 24 C 8.235295 6.768335 6.540722 6.572193 6.834909 25 C 7.275255 5.577290 5.290909 5.211967 5.527398 26 C 3.188176 2.501648 1.520204 2.534989 3.004010 27 C 3.525727 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786864 4.705521 29 C 4.505569 5.043330 4.345421 5.136837 5.146981 30 C 4.240310 4.364080 3.843954 4.426715 4.675320 31 C 3.591786 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853931 3.505575 4.809977 5.814145 34 H 4.282803 2.642694 1.921562 2.497050 3.079452 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072153 5.684331 5.842790 4.953398 5.700147 37 H 8.499231 6.460292 6.755591 6.299392 7.056412 38 H 9.950474 8.249556 8.489064 8.260850 8.862815 39 H 8.485704 7.238747 6.889363 7.048739 7.169126 40 H 6.736987 5.109277 4.582960 4.582312 4.738366 41 H 3.799897 3.793032 2.719514 3.876426 3.841880 42 H 5.330241 6.088012 5.429666 6.191297 6.119752 43 H 4.920555 5.047144 4.693797 5.099733 5.388940 44 H 2.746482 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720987 10.219637 6.713637 27 C 4.871668 7.220419 6.527387 10.446380 7.324445 28 C 6.132548 8.521001 7.886759 11.780870 8.709600 29 C 6.577331 8.975920 8.529581 12.832523 9.505161 30 C 5.863232 8.196115 7.934668 12.657109 9.049310 31 C 4.511314 6.823767 6.573833 11.418093 7.715333 32 H 6.709684 7.846619 6.941175 8.667691 6.993582 33 H 5.682924 7.575803 7.146216 11.145558 7.982348 34 H 2.442891 4.162612 3.138758 7.033589 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120238 6.251180 9.678278 6.859640 42 H 7.645710 10.047732 9.610019 13.848984 10.578390 43 H 6.506570 8.755398 8.635980 13.553265 9.826390 44 H 3.375469 5.095137 4.964197 9.808028 6.071044 45 H 2.547179 3.860273 3.476798 8.050794 4.410021 46 H 2.756530 4.804560 4.176136 8.526364 5.058091 47 H 2.705175 4.535850 4.423701 9.433428 5.598727 48 H 3.435112 5.728541 5.400639 10.196870 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963625 7.864574 6.662480 27 C 8.640947 9.537846 9.292106 8.082245 7.010792 28 C 10.027323 10.922803 10.652761 9.422824 8.377763 29 C 10.787115 11.783686 11.641018 10.465436 9.337211 30 C 10.268327 11.367644 11.388507 10.305497 9.085039 31 C 8.911246 10.036675 10.119142 9.086600 7.831770 32 H 7.742224 8.164424 7.888686 7.145781 6.668394 33 H 8.991491 9.939585 9.986767 9.087227 8.046041 34 H 5.048913 5.935817 5.782127 4.674051 3.489231 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973112 8.595517 7.334658 6.366740 42 H 11.866050 12.850357 12.678666 11.483595 10.378628 43 H 10.999373 12.151553 12.255783 11.218368 9.964485 44 H 7.016468 8.170920 8.492099 7.731324 6.503120 45 H 5.328550 6.429555 6.742489 6.043620 4.859906 46 H 6.422600 7.400978 7.263571 6.095625 4.868593 47 H 6.813662 7.961509 8.092926 7.108692 5.797743 48 H 7.822456 8.914989 8.895386 7.770273 6.493754 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547449 5.460627 6.260288 7.057587 7.125577 33 H 3.000164 3.427929 3.797844 3.820749 3.430395 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192557 37 H 8.274261 9.082170 10.454836 11.099894 10.456300 38 H 9.984002 10.556221 11.941818 12.773661 12.313375 39 H 8.093606 8.125635 9.411452 10.547163 10.529601 40 H 5.852835 6.089161 7.434676 8.441331 8.278029 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933521 4.008662 45 H 3.452445 4.467317 5.684739 6.103758 5.406183 46 H 3.330108 3.688421 4.793550 5.499668 5.265418 47 H 4.012442 4.753061 5.687583 6.012124 5.443942 48 H 2.666549 3.209199 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421694 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888542 4.860069 0.000000 35 H 2.817955 7.099217 4.752648 3.499154 0.000000 36 H 7.822142 8.645532 8.506087 5.200999 5.216191 37 H 9.076259 8.204495 9.175974 5.577195 6.812329 38 H 10.968140 8.909816 10.780420 6.957708 8.937256 39 H 9.388504 7.201532 9.357895 4.970944 8.063244 40 H 7.082246 6.331645 7.461542 2.719898 5.603258 41 H 3.370755 5.081261 3.987899 3.169895 4.529554 42 H 3.392128 7.823594 4.583123 6.932386 6.068621 43 H 2.137027 7.935701 3.984628 6.554314 4.568291 44 H 2.780795 5.160712 2.713974 3.632723 2.584772 45 H 4.089257 4.593531 3.805504 2.543561 3.046174 46 H 4.263645 7.273946 6.122479 2.643118 3.063190 47 H 4.440393 8.506653 6.753647 3.897120 2.522328 48 H 3.087823 7.768078 5.614742 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276041 5.403247 42 H 11.085200 12.184457 13.844611 11.523566 9.463386 43 H 9.702892 11.103595 13.066255 11.494737 9.198125 44 H 5.982627 7.017730 8.972883 8.257078 6.076030 45 H 4.760317 5.417552 7.242154 6.630678 4.570592 46 H 5.820742 6.868739 8.433147 6.315166 3.972594 47 H 5.435612 7.015766 8.903293 7.513987 5.114643 48 H 6.733550 8.114914 9.912825 8.025288 5.639144 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526573 6.465207 6.100840 4.761353 4.391125 47 H 4.920727 6.937289 6.025599 4.930398 4.837827 48 H 3.563345 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922652075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378912184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000016 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2767 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2339 1310. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000358 -0.000003046 -0.000002112 2 9 -0.000000341 -0.000001427 -0.000000940 3 9 0.000002412 0.000002882 0.000001476 4 8 0.000000700 0.000000799 0.000000391 5 7 -0.000001862 0.000000633 0.000001052 6 7 -0.000002333 0.000001348 0.000001496 7 7 -0.000002660 0.000002272 0.000002232 8 7 0.000000392 -0.000000901 -0.000000658 9 7 -0.000000311 0.000001550 0.000001235 10 6 -0.000002705 0.000002224 0.000002287 11 6 -0.000002308 0.000001250 0.000001412 12 6 -0.000001357 -0.000000247 0.000000131 13 6 0.000000183 -0.000000154 -0.000000106 14 6 0.000000885 -0.000001152 -0.000001122 15 6 0.000002401 -0.000001047 -0.000001336 16 6 0.000000417 -0.000001659 -0.000001178 17 6 -0.000000457 -0.000002735 -0.000001775 18 6 -0.000000137 -0.000001470 -0.000001093 19 6 -0.000000244 0.000001054 0.000000870 20 6 -0.000000216 -0.000000851 -0.000000583 21 6 -0.000001022 -0.000001272 -0.000000713 22 6 -0.000001126 -0.000000658 -0.000000194 23 6 -0.000000254 0.000000399 0.000000364 24 6 0.000000554 0.000000890 0.000000414 25 6 0.000000499 0.000000272 0.000000015 26 6 0.000000672 0.000000323 0.000000077 27 6 0.000001384 0.000001425 0.000000688 28 6 0.000001751 0.000001835 0.000000820 29 6 0.000001441 0.000001116 0.000000474 30 6 0.000000738 0.000000027 -0.000000172 31 6 0.000000404 -0.000000361 -0.000000405 32 1 -0.000002985 0.000002944 0.000002859 33 1 -0.000002063 0.000000880 0.000001142 34 1 0.000000521 0.000000486 0.000000224 35 1 0.000000453 -0.000001874 -0.000001458 36 1 -0.000000918 -0.000003303 -0.000002150 37 1 -0.000001620 -0.000002153 -0.000001144 38 1 -0.000001668 -0.000001049 -0.000000316 39 1 0.000001149 0.000001737 0.000000959 40 1 0.000001199 0.000000619 0.000000164 41 1 0.000001625 0.000001977 0.000001017 42 1 0.000001744 0.000001459 0.000000618 43 1 0.000000482 -0.000000554 -0.000000507 44 1 -0.000001760 -0.000000972 -0.000000255 45 1 -0.000001721 -0.000000684 -0.000000088 46 1 0.000002808 -0.000000299 -0.000000904 47 1 0.000002835 -0.000001778 -0.000001972 48 1 0.000002776 -0.000000755 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 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 115 DE= -1.55D-11 DEPred=-6.07D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.25285476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78387 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44566 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12678 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.931986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972885 6.691884 2 9 0 -2.042499 10.785555 2.824371 3 9 0 2.437555 9.519135 0.032419 4 8 0 1.047522 8.397420 4.476814 5 7 0 1.088615 11.135375 5.110542 6 7 0 2.078642 10.843448 5.978896 7 7 0 2.756059 12.416616 4.498235 8 7 0 -0.525810 7.362375 6.471547 9 7 0 3.815705 4.289770 11.927155 10 6 0 3.051726 11.639095 5.571735 11 6 0 1.512238 12.064735 4.232924 12 6 0 -0.149025 10.399696 5.133796 13 6 0 -0.089734 9.166104 4.189698 14 6 0 -1.387741 8.311802 4.361174 15 6 0 -1.367155 7.088610 3.437482 16 6 0 -1.515318 7.866024 5.789413 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039711 7.759746 19 6 0 3.020133 4.760548 11.221762 20 6 0 0.115653 6.462882 8.663407 21 6 0 -0.086656 6.433755 10.050953 22 6 0 0.860682 5.874087 10.893469 23 6 0 2.039616 5.337497 10.355804 24 6 0 2.257463 5.370842 8.971705 25 6 0 1.301100 5.929653 8.137432 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829056 0.722527 29 6 0 0.361939 10.624954 0.121476 30 6 0 -0.782144 10.938181 0.849594 31 6 0 -0.919449 10.450142 2.139858 32 1 0 4.009162 11.663281 6.073718 33 1 0 0.888012 12.447574 3.438017 34 1 0 0.883795 7.976147 5.342363 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738616 7.099968 8.970159 37 1 0 -0.983358 6.870280 10.480065 38 1 0 0.701965 5.856553 11.966866 39 1 0 3.172414 4.956755 8.560389 40 1 0 1.461720 5.952133 7.064903 41 1 0 1.964087 8.734170 2.460245 42 1 0 0.507699 10.988523 -0.889981 43 1 0 -1.569451 11.556198 0.430759 44 1 0 -0.968704 11.062315 4.851986 45 1 0 -0.299195 10.072554 6.164126 46 1 0 -0.480906 6.483538 3.640649 47 1 0 -2.257150 6.472971 3.592359 48 1 0 -1.339875 7.401354 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892663 5.497199 2.810640 0.000000 6 N 5.873971 5.190201 6.102722 3.050002 1.348857 7 N 7.592661 5.337447 5.332950 4.367321 2.190175 8 N 2.554329 5.226892 7.409151 2.743292 4.323683 9 N 9.347557 12.624359 13.066381 8.946686 10.038204 10 C 7.160620 5.850441 5.962840 3.965368 2.078518 11 C 6.566327 4.031932 4.998053 3.704679 1.346617 12 C 4.052659 3.011241 5.787040 2.423316 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901581 2.439509 3.829681 15 C 3.745290 3.807808 5.654885 2.936641 5.020582 16 C 1.737581 4.194407 7.176417 2.928044 4.234382 17 C 1.716066 6.288843 9.528509 4.955542 5.850751 18 C 2.542776 6.302968 8.769450 4.044555 5.262198 19 C 8.187575 11.508568 12.173125 7.912797 9.039701 20 C 3.981365 7.578750 9.445945 4.705143 5.949933 21 C 4.703010 8.659502 10.782497 6.017754 6.920561 22 C 6.077383 9.882374 11.564399 6.897505 7.821468 23 C 6.762400 10.152216 11.145256 6.701485 7.876076 24 C 6.290490 9.251946 9.856552 5.552313 7.035953 25 C 4.973135 7.936502 8.936843 4.422024 6.025509 26 C 5.250412 2.378007 3.626311 2.353176 2.973478 27 C 6.422952 3.628575 2.350430 2.641042 3.578215 28 C 7.600882 4.085240 1.343368 4.027731 4.584559 29 C 7.841015 3.621154 2.353497 4.939727 5.067481 30 C 6.915767 2.347666 3.612191 4.791646 4.657714 31 C 5.583105 1.357314 4.071554 3.680218 3.650592 32 H 7.942146 6.924685 6.600349 4.689058 3.120255 33 H 6.760059 3.424436 4.751309 4.184292 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174337 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607937 6.017339 6.769702 37 H 4.429220 8.663764 11.308068 6.518869 7.163511 38 H 6.780964 10.743014 12.603881 7.916835 8.661677 39 H 7.116278 9.699079 9.699568 5.747080 7.376925 40 H 4.908822 7.322816 7.945540 3.584577 5.552003 41 H 6.564433 4.515917 2.595127 2.240546 3.681889 42 H 8.880134 4.510113 2.595046 5.983955 6.030365 43 H 7.353756 2.558719 4.512692 5.761683 5.398404 44 H 4.128069 2.311028 6.100183 3.362675 2.074789 45 H 3.458544 3.834246 6.737500 2.732534 2.040991 46 H 4.225566 4.648896 5.545411 2.588089 5.124799 47 H 3.521810 4.385689 6.632688 3.925127 5.936079 48 H 4.644693 3.483508 4.930927 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375356 6.341134 0.000000 9 N 9.019416 11.061525 7.619273 0.000000 10 C 1.321260 1.358072 5.647899 9.746159 0.000000 11 C 2.204717 1.319584 5.592608 11.178427 2.084132 12 C 2.423553 3.593246 3.340189 9.959920 3.460160 13 C 3.273617 4.331231 2.941162 9.944814 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820098 3.160437 10.332961 6.692418 16 C 4.670921 6.373358 1.303110 8.881513 5.928013 17 C 5.933964 7.965183 2.304645 7.761420 7.254166 18 C 5.140745 7.267124 1.375900 6.858050 6.437793 19 C 8.085525 10.192690 6.473620 1.162818 8.901585 20 C 5.499934 7.730935 2.454549 5.391183 6.706128 21 C 6.380874 8.643398 3.723888 4.831690 7.550391 22 C 7.094434 9.343241 4.867315 3.508665 8.145972 23 C 7.033800 9.216200 5.076317 2.592560 7.976329 24 C 6.240056 8.360829 4.238350 3.511626 7.175072 25 C 5.423028 7.579008 2.857529 4.834713 6.499633 26 C 3.993682 4.247014 4.401534 11.272723 4.574378 27 C 4.330996 4.251176 5.169164 11.432372 4.625700 28 C 5.405803 4.795036 6.524593 12.744364 5.455657 29 C 6.107715 5.300743 7.194159 13.836080 6.161879 30 C 5.873910 5.293131 6.667717 13.713276 6.122782 31 C 4.886865 4.789397 5.334115 12.496521 5.381600 32 H 2.099530 2.149402 6.262750 9.416412 1.081321 33 H 3.232165 2.148167 6.087730 12.132050 3.144527 34 H 3.170844 4.892412 1.907553 8.095983 4.262597 35 H 5.080704 6.104594 3.318465 10.928645 6.122772 36 H 6.794650 8.857557 3.347899 7.720114 8.104384 37 H 6.739616 8.973705 4.064446 5.637740 7.944508 38 H 7.913288 10.150575 5.828675 3.485938 8.936267 39 H 6.520245 8.504350 4.881305 3.491963 7.321222 40 H 5.048263 7.074789 2.508213 5.652096 6.090913 41 H 4.104032 4.282643 4.916498 10.620902 4.393508 42 H 7.047722 6.010611 8.270985 14.835605 6.974890 43 H 6.678205 5.999560 7.427547 14.627645 6.913160 44 H 3.256401 3.979087 4.063088 10.900273 4.124872 45 H 2.506531 4.195760 2.736956 9.142510 3.746152 46 H 5.570233 6.812841 2.964517 9.588517 6.541280 47 H 6.602706 7.828141 3.475385 10.541098 7.667525 48 H 6.034201 6.809736 4.161730 11.278815 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312136 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481513 17 C 7.150900 4.730101 4.783755 3.914677 4.694586 18 C 6.590866 4.327566 4.230883 3.663404 4.349269 19 C 10.220996 8.882955 8.861723 8.894292 9.233807 20 C 7.277389 5.294026 5.231029 4.918120 5.468139 21 C 8.253112 6.317516 6.466843 6.131351 6.768051 22 C 9.116551 7.394219 7.528692 7.325895 7.875917 23 C 9.111724 7.595089 7.563943 7.518567 7.907950 24 C 8.235266 6.768317 6.540715 6.572196 6.834926 25 C 7.275232 5.577274 5.290902 5.211970 5.527414 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525727 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803838 4.786863 4.705519 29 C 4.505570 5.043330 4.345421 5.136837 5.146979 30 C 4.240311 4.364080 3.843954 4.426716 4.675318 31 C 3.591787 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579649 7.535392 33 H 1.080788 2.853930 3.505576 4.809978 5.814145 34 H 4.282797 2.642690 1.921561 2.497053 3.079459 35 H 4.889797 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684354 5.842799 4.953398 5.700137 37 H 8.499243 6.460301 6.755597 6.299392 7.056412 38 H 9.950473 8.249556 8.489067 8.260851 8.862822 39 H 8.485666 7.238723 6.889352 7.048742 7.169147 40 H 6.736955 5.109256 4.582950 4.582315 4.738385 41 H 3.799898 3.793032 2.719514 3.876426 3.841879 42 H 5.330243 6.088012 5.429666 6.191297 6.119750 43 H 4.920556 5.047144 4.693797 5.099734 5.388937 44 H 2.746481 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745144 4.180795 46 H 5.955936 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219635 6.713637 27 C 4.871669 7.220424 6.527388 10.446380 7.324446 28 C 6.132548 8.521005 7.886761 11.780870 8.709601 29 C 6.577332 8.975925 8.529582 12.832522 9.505161 30 C 5.863233 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709685 7.846639 6.941176 8.667656 6.993572 33 H 5.682927 7.575822 7.146219 11.145538 7.982342 34 H 2.442893 4.162618 3.138761 7.033587 3.729523 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761995 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251182 9.678279 6.859641 42 H 7.645711 10.047737 9.610020 13.848983 10.578391 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375475 5.095158 4.964201 9.808014 6.071041 45 H 2.547183 3.860295 3.476801 8.050778 4.410015 46 H 2.756531 4.804554 4.176142 8.526386 5.058104 47 H 2.705172 4.535835 4.423701 9.433446 5.598734 48 H 3.435112 5.728534 5.400642 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640951 9.537850 9.292106 8.082241 7.010788 28 C 10.027328 10.922807 10.652761 9.422821 8.377760 29 C 10.787118 11.783688 11.641017 10.465432 9.337207 30 C 10.268329 11.367645 11.388504 10.305492 9.085035 31 C 8.911247 10.036675 10.119139 9.086594 7.831766 32 H 7.742226 8.164416 7.888658 7.145738 6.668359 33 H 8.991492 9.939580 9.986750 9.087203 8.046021 34 H 5.048917 5.935820 5.782126 4.674045 3.489225 35 H 6.796923 8.063652 8.385672 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973118 8.595519 7.334655 6.366736 42 H 11.866053 12.850360 12.678665 11.483592 10.378625 43 H 10.999374 12.151552 12.255779 11.218363 9.964481 44 H 7.016468 8.170916 8.492087 7.731307 6.503106 45 H 5.328551 6.429551 6.742475 6.043600 4.859888 46 H 6.422610 7.400992 7.263591 6.095648 4.868614 47 H 6.813664 7.961516 8.092941 7.108712 5.797761 48 H 7.822461 8.914998 8.895400 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547449 5.460627 6.260289 7.057588 7.125578 33 H 3.000165 3.427930 3.797845 3.820751 3.430397 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591884 10.016894 9.192565 37 H 8.274266 9.082177 10.454843 11.099900 10.456303 38 H 9.984005 10.556227 11.941824 12.773665 12.313377 39 H 8.093598 8.125628 9.411445 10.547156 10.529594 40 H 5.852827 6.089153 7.434669 8.441324 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956232 4.883203 4.933520 4.008660 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330104 3.688416 4.793544 5.499663 5.265413 47 H 4.012442 4.753060 5.687582 6.012123 5.443942 48 H 2.666549 3.209200 3.973682 4.293691 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421695 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888533 4.860064 0.000000 35 H 2.817956 7.099215 4.752649 3.499155 0.000000 36 H 7.822151 8.645560 8.506112 5.201006 5.216192 37 H 9.076263 8.204512 9.175984 5.577202 6.812325 38 H 10.968141 8.909817 10.780420 6.957713 8.937254 39 H 9.388496 7.201470 9.357862 4.970935 8.063244 40 H 7.082239 6.331597 7.461515 2.719885 5.603260 41 H 3.370755 5.081260 3.987900 3.169895 4.529554 42 H 3.392128 7.823595 4.583124 6.932386 6.068623 43 H 2.137027 7.935703 3.984630 6.554315 4.568292 44 H 2.780794 5.160711 2.713973 3.632720 2.584772 45 H 4.089256 4.593531 3.805503 2.543557 3.046171 46 H 4.263641 7.273945 6.122477 2.643127 3.063190 47 H 4.440393 8.506652 6.753647 3.897126 2.522329 48 H 3.087821 7.768080 5.614742 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195427 8.745229 10.012466 7.276034 5.403238 42 H 11.085206 12.184462 13.844615 11.523560 9.463380 43 H 9.702901 11.103598 13.066256 11.494730 9.198120 44 H 5.982653 7.017738 8.972881 8.257056 6.076012 45 H 4.760343 5.417561 7.242152 6.630652 4.570568 46 H 5.820733 6.868744 8.433160 6.315193 3.972619 47 H 5.435593 7.015760 8.903297 7.514014 5.114668 48 H 6.733540 8.114915 9.912832 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526569 6.465202 6.100836 4.761352 4.391126 47 H 4.920726 6.937289 6.025599 4.930398 4.837827 48 H 3.563347 5.200212 4.599524 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921327632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377587872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000017 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000003051 -0.000002123 2 9 -0.000000290 -0.000001461 -0.000000972 3 9 0.000002435 0.000002890 0.000001456 4 8 0.000000694 0.000000810 0.000000410 5 7 -0.000002151 0.000000797 0.000000874 6 7 -0.000002145 0.000001329 0.000001629 7 7 -0.000002774 0.000002145 0.000002299 8 7 0.000000360 -0.000000930 -0.000000930 9 7 -0.000000375 0.000001613 0.000001165 10 6 -0.000002606 0.000002337 0.000002216 11 6 -0.000002085 0.000001273 0.000001454 12 6 -0.000001426 -0.000000445 0.000000058 13 6 0.000000230 -0.000000054 -0.000000145 14 6 0.000000804 -0.000001252 -0.000001001 15 6 0.000002413 -0.000000976 -0.000001307 16 6 0.000000246 -0.000001569 -0.000001334 17 6 -0.000000623 -0.000002588 -0.000001783 18 6 -0.000000168 -0.000001542 -0.000000905 19 6 -0.000000192 0.000000963 0.000000938 20 6 -0.000000171 -0.000000847 -0.000000547 21 6 -0.000001000 -0.000001318 -0.000000649 22 6 -0.000001042 -0.000000671 -0.000000237 23 6 -0.000000328 0.000000456 0.000000322 24 6 0.000000531 0.000000879 0.000000482 25 6 0.000000623 0.000000237 0.000000048 26 6 0.000000694 0.000000316 0.000000031 27 6 0.000001360 0.000001439 0.000000685 28 6 0.000001739 0.000001794 0.000000917 29 6 0.000001452 0.000001138 0.000000423 30 6 0.000000732 0.000000017 -0.000000159 31 6 0.000000363 -0.000000374 -0.000000297 32 1 -0.000003017 0.000002951 0.000002857 33 1 -0.000002074 0.000000868 0.000001170 34 1 0.000000542 0.000000476 0.000000216 35 1 0.000000477 -0.000001902 -0.000001462 36 1 -0.000000901 -0.000003302 -0.000002117 37 1 -0.000001632 -0.000002129 -0.000001124 38 1 -0.000001659 -0.000001036 -0.000000321 39 1 0.000001138 0.000001717 0.000000964 40 1 0.000001187 0.000000606 0.000000106 41 1 0.000001622 0.000001998 0.000001021 42 1 0.000001742 0.000001464 0.000000609 43 1 0.000000467 -0.000000552 -0.000000520 44 1 -0.000001761 -0.000000955 -0.000000255 45 1 -0.000001715 -0.000000675 -0.000000021 46 1 0.000002798 -0.000000316 -0.000000919 47 1 0.000002848 -0.000001787 -0.000001987 48 1 0.000002786 -0.000000780 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001411 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 0.000000035 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 DE= -1.00D-11 DEPred=-4.93D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.81083953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 -0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00000 -0.00000 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00000 -0.00000 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00000 -0.00000 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 -0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 -0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12678 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.376227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972920 6.691895 2 9 0 -2.042503 10.785542 2.824362 3 9 0 2.437566 9.519141 0.032426 4 8 0 1.047526 8.397429 4.476821 5 7 0 1.088602 11.135387 5.110540 6 7 0 2.078628 10.843469 5.978900 7 7 0 2.756041 12.416635 4.498233 8 7 0 -0.525810 7.362368 6.471546 9 7 0 3.815696 4.289730 11.927142 10 6 0 3.051709 11.639121 5.571737 11 6 0 1.512222 12.064746 4.232920 12 6 0 -0.149033 10.399700 5.133794 13 6 0 -0.089733 9.166106 4.189699 14 6 0 -1.387736 8.311797 4.361174 15 6 0 -1.367139 7.088601 3.437487 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201010 7.294507 8.052840 18 6 0 -0.885712 7.039721 7.759749 19 6 0 3.020126 4.760517 11.221752 20 6 0 0.115654 6.462882 8.663408 21 6 0 -0.086645 6.433766 10.050956 22 6 0 0.860690 5.874088 10.893468 23 6 0 2.039612 5.337476 10.355798 24 6 0 2.257450 5.370810 8.971697 25 6 0 1.301090 5.929631 8.137428 26 6 0 0.045829 9.650211 2.755026 27 6 0 1.187295 9.343380 2.014963 28 6 0 1.327455 9.829057 0.722530 29 6 0 0.361944 10.624948 0.121474 30 6 0 -0.782143 10.938170 0.849588 31 6 0 -0.919449 10.450134 2.139854 32 1 0 4.009143 11.663315 6.073724 33 1 0 0.887997 12.447578 3.438009 34 1 0 0.883797 7.976150 5.342367 35 1 0 -2.247596 8.940677 4.114299 36 1 0 -2.738602 7.100019 8.970176 37 1 0 -0.983337 6.870307 10.480071 38 1 0 0.701981 5.856563 11.966866 39 1 0 3.172391 4.956705 8.560377 40 1 0 1.461702 5.952102 7.064897 41 1 0 1.964096 8.734179 2.460254 42 1 0 0.507705 10.988515 -0.889983 43 1 0 -1.569453 11.556181 0.430749 44 1 0 -0.968716 11.062313 4.851981 45 1 0 -0.299203 10.072560 6.164124 46 1 0 -0.480889 6.483534 3.640662 47 1 0 -2.257133 6.472959 3.592362 48 1 0 -1.339855 7.401341 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402613 3.892662 5.497199 2.810641 0.000000 6 N 5.873943 5.190201 6.102723 3.050004 1.348857 7 N 7.592632 5.337446 5.332947 4.367322 2.190175 8 N 2.554329 5.226894 7.409152 2.743294 4.323695 9 N 9.347558 12.624368 13.066378 8.946688 10.038233 10 C 7.160591 5.850441 5.962839 3.965370 2.078518 11 C 6.566299 4.031931 4.998051 3.704679 1.346617 12 C 4.052631 3.011241 5.787040 2.423315 1.439971 13 C 4.016560 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901582 2.439510 3.829681 15 C 3.745307 3.807809 5.654887 2.936640 5.020582 16 C 1.737580 4.194404 7.176417 2.928044 4.234379 17 C 1.716066 6.288834 9.528506 4.955536 5.850730 18 C 2.542776 6.302967 8.769449 4.044552 5.262196 19 C 8.187576 11.508575 12.173122 7.912798 9.039728 20 C 3.981366 7.578752 9.445943 4.705142 5.949941 21 C 4.703011 8.659503 10.782491 6.017748 6.920560 22 C 6.077384 9.882377 11.564392 6.897500 7.821475 23 C 6.762400 10.152222 11.145254 6.701486 7.876098 24 C 6.290489 9.251954 9.856554 5.552320 7.035986 25 C 4.973135 7.936508 8.936846 4.422032 6.025538 26 C 5.250403 2.378007 3.626311 2.353176 2.973478 27 C 6.422946 3.628575 2.350430 2.641042 3.578216 28 C 7.600877 4.085240 1.343368 4.027731 4.584559 29 C 7.841009 3.621154 2.353497 4.939728 5.067480 30 C 6.915758 2.347666 3.612191 4.791646 4.657714 31 C 5.583094 1.357314 4.071554 3.680218 3.650592 32 H 7.942118 6.924684 6.600349 4.689060 3.120255 33 H 6.760032 3.424435 4.751305 4.184291 2.135286 34 H 4.108078 4.774543 5.743735 0.976449 3.174345 35 H 2.853261 2.260427 6.240757 3.359221 4.115758 36 H 2.453349 7.199908 10.607933 6.017332 6.769674 37 H 4.429222 8.663762 11.308058 6.518859 7.163498 38 H 6.780965 10.743016 12.603872 7.916828 8.661678 39 H 7.116277 9.699089 9.699574 5.747092 7.376969 40 H 4.908821 7.322823 7.945547 3.584592 5.552041 41 H 6.564430 4.515917 2.595127 2.240546 3.681889 42 H 8.880128 4.510113 2.595046 5.983955 6.030364 43 H 7.353746 2.558719 4.512692 5.761683 5.398404 44 H 4.128037 2.311029 6.100184 3.362675 2.074789 45 H 3.458512 3.834247 6.737500 2.732533 2.040991 46 H 4.225581 4.648898 5.545417 2.588090 5.124801 47 H 3.521838 4.385688 6.632689 3.925127 5.936080 48 H 4.644708 3.483512 4.930927 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375370 6.341145 0.000000 9 N 9.019451 11.061561 7.619272 0.000000 10 C 1.321260 1.358072 5.647912 9.746199 0.000000 11 C 2.204717 1.319584 5.592618 11.178457 2.084132 12 C 2.423553 3.593246 3.340199 9.959939 3.460160 13 C 3.273619 4.331231 2.941166 9.944820 4.230188 14 C 4.587165 5.834326 2.469413 10.024799 5.678487 15 C 5.694833 6.820098 3.160426 10.332942 6.692419 16 C 4.670920 6.373355 1.303110 8.881513 5.928012 17 C 5.933942 7.965161 2.304646 7.761421 7.254144 18 C 5.140744 7.267122 1.375900 6.858050 6.437792 19 C 8.085557 10.192723 6.473620 1.162818 8.901622 20 C 5.499945 7.730944 2.454549 5.391183 6.706138 21 C 6.380872 8.643397 3.723888 4.831690 7.550389 22 C 7.094442 9.343249 4.867315 3.508665 8.145979 23 C 7.033827 9.216226 5.076317 2.592560 7.976359 24 C 6.240098 8.360869 4.238349 3.511626 7.175117 25 C 5.423064 7.579040 2.857528 4.834713 6.499670 26 C 3.993683 4.247013 4.401536 11.272726 4.574379 27 C 4.330997 4.251175 5.169165 11.432373 4.625700 28 C 5.405804 4.795034 6.524594 12.744363 5.455657 29 C 6.107715 5.300741 7.194160 13.836082 6.161879 30 C 5.873910 5.293129 6.667719 13.713281 6.122781 31 C 4.886866 4.789395 5.334117 12.496527 5.381599 32 H 2.099530 2.149401 6.262763 9.416458 1.081321 33 H 3.232165 2.148167 6.087738 12.132077 3.144527 34 H 3.170854 4.892419 1.907555 8.095986 4.262606 35 H 5.080705 6.104594 3.318466 10.928647 6.122773 36 H 6.794621 8.857527 3.347899 7.720116 8.104353 37 H 6.739599 8.973689 4.064447 5.637740 7.944490 38 H 7.913288 10.150575 5.828676 3.485938 8.936267 39 H 6.520302 8.504405 4.881304 3.491962 7.321285 40 H 5.048313 7.074833 2.508211 5.652096 6.090963 41 H 4.104034 4.282641 4.916499 10.620900 4.393509 42 H 7.047722 6.010608 8.270985 14.835606 6.974889 43 H 6.678205 5.999558 7.427548 14.627651 6.913159 44 H 3.256401 3.979088 4.063096 10.900293 4.124873 45 H 2.506530 4.195760 2.736968 9.142532 3.746151 46 H 5.570235 6.812843 2.964502 9.588492 6.541282 47 H 6.602707 7.828141 3.475374 10.541076 7.667526 48 H 6.034201 6.809735 4.161720 11.278795 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952298 2.506307 1.501619 2.481513 17 C 7.150878 4.730081 4.783747 3.914677 4.694594 18 C 6.590864 4.327563 4.230882 3.663403 4.349266 19 C 10.221023 8.882973 8.861728 8.894290 9.233789 20 C 7.277397 5.294032 5.231030 4.918119 5.468130 21 C 8.253111 6.317516 6.466840 6.131351 6.768046 22 C 9.116558 7.394224 7.528692 7.325893 7.875907 23 C 9.111747 7.595104 7.563947 7.518565 7.907934 24 C 8.235299 6.768339 6.540723 6.572193 6.834906 25 C 7.275259 5.577293 5.290910 5.211967 5.527396 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525726 3.553686 2.528182 3.633132 3.692254 28 C 4.165967 4.686672 3.803838 4.786864 4.705521 29 C 4.505568 5.043330 4.345421 5.136837 5.146981 30 C 4.240309 4.364080 3.843954 4.426715 4.675320 31 C 3.591786 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156199 6.579650 7.535394 33 H 1.080788 2.853931 3.505574 4.809977 5.814144 34 H 4.282803 2.642695 1.921562 2.497050 3.079452 35 H 4.889796 2.751742 2.170915 1.093524 2.159505 36 H 8.072151 5.684329 5.842789 4.953398 5.700148 37 H 8.499230 6.460291 6.755591 6.299392 7.056412 38 H 9.950474 8.249557 8.489064 8.260850 8.862814 39 H 8.485711 7.238752 6.889365 7.048739 7.169123 40 H 6.736992 5.109282 4.582962 4.582312 4.738362 41 H 3.799896 3.793032 2.719514 3.876426 3.841880 42 H 5.330241 6.088012 5.429666 6.191297 6.119752 43 H 4.920555 5.047144 4.693797 5.099733 5.388940 44 H 2.746482 1.091034 2.192448 2.825209 4.236734 45 H 3.313551 1.091400 2.182634 2.745145 4.180795 46 H 5.955937 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219638 6.713637 27 C 4.871668 7.220419 6.527386 10.446381 7.324445 28 C 6.132547 8.521001 7.886759 11.780870 8.709600 29 C 6.577331 8.975919 8.529581 12.832523 9.505161 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511314 6.823766 6.573833 11.418094 7.715334 32 H 6.709684 7.846616 6.941175 8.667697 6.993584 33 H 5.682924 7.575802 7.146216 11.145562 7.982349 34 H 2.442890 4.162612 3.138758 7.033589 3.729522 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120238 6.251180 9.678278 6.859639 42 H 7.645710 10.047732 9.610019 13.848984 10.578390 43 H 6.506570 8.755398 8.635980 13.553267 9.826390 44 H 3.375469 5.095136 4.964197 9.808032 6.071046 45 H 2.547179 3.860271 3.476798 8.050798 4.410022 46 H 2.756530 4.804561 4.176136 8.526361 5.058089 47 H 2.705175 4.535852 4.423701 9.433426 5.598725 48 H 3.435112 5.728542 5.400638 10.196868 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963626 7.864575 6.662481 27 C 8.640946 9.537845 9.292106 8.082246 7.010792 28 C 10.027323 10.922803 10.652761 9.422824 8.377764 29 C 10.787114 11.783686 11.641018 10.465436 9.337211 30 C 10.268327 11.367645 11.388507 10.305498 9.085039 31 C 8.911246 10.036675 10.119143 9.086601 7.831771 32 H 7.742224 8.164425 7.888691 7.145789 6.668400 33 H 8.991492 9.939587 9.986770 9.087231 8.046044 34 H 5.048912 5.935817 5.782128 4.674052 3.489232 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973111 8.595517 7.334658 6.366740 42 H 11.866049 12.850357 12.678666 11.483595 10.378628 43 H 10.999374 12.151553 12.255783 11.218369 9.964486 44 H 7.016469 8.170922 8.492102 7.731328 6.503123 45 H 5.328551 6.429557 6.742492 6.043625 4.859910 46 H 6.422599 7.400977 7.263569 6.095621 4.868590 47 H 6.813662 7.961508 8.092923 7.108688 5.797739 48 H 7.822455 8.914988 8.895384 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547450 5.460628 6.260289 7.057587 7.125577 33 H 3.000163 3.427927 3.797842 3.820748 3.430394 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295802 9.591879 10.016888 9.192556 37 H 8.274260 9.082169 10.454835 11.099893 10.456299 38 H 9.984002 10.556220 11.941818 12.773661 12.313376 39 H 8.093608 8.125636 9.411453 10.547164 10.529603 40 H 5.852837 6.089162 7.434677 8.441331 8.278030 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933521 4.008662 45 H 3.452445 4.467317 5.684739 6.103758 5.406183 46 H 3.330108 3.688421 4.793550 5.499669 5.265418 47 H 4.012442 4.753061 5.687583 6.012124 5.443942 48 H 2.666549 3.209199 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421695 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888543 4.860068 0.000000 35 H 2.817955 7.099217 4.752648 3.499154 0.000000 36 H 7.822141 8.645529 8.506086 5.200998 5.216192 37 H 9.076258 8.204491 9.175973 5.577193 6.812330 38 H 10.968140 8.909815 10.780421 6.957708 8.937257 39 H 9.388505 7.201542 9.357900 4.970946 8.063244 40 H 7.082247 6.331653 7.461546 2.719900 5.603258 41 H 3.370755 5.081261 3.987897 3.169894 4.529554 42 H 3.392128 7.823595 4.583121 6.932386 6.068621 43 H 2.137027 7.935702 3.984628 6.554314 4.568291 44 H 2.780795 5.160711 2.713975 3.632724 2.584772 45 H 4.089257 4.593530 3.805504 2.543562 3.046174 46 H 4.263645 7.273947 6.122478 2.643117 3.063190 47 H 4.440393 8.506654 6.753646 3.897119 2.522328 48 H 3.087823 7.768079 5.614741 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745219 10.012457 7.276042 5.403249 42 H 11.085200 12.184456 13.844610 11.523567 9.463387 43 H 9.702892 11.103595 13.066256 11.494738 9.198126 44 H 5.982625 7.017730 8.972884 8.257083 6.076034 45 H 4.760315 5.417551 7.242155 6.630684 4.570596 46 H 5.820743 6.868738 8.433146 6.315162 3.972590 47 H 5.435614 7.015766 8.903292 7.513982 5.114638 48 H 6.733551 8.114914 9.912824 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526573 6.465208 6.100840 4.761353 4.391125 47 H 4.920728 6.937290 6.025599 4.930398 4.837827 48 H 3.563345 5.200214 4.599528 4.427169 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922052749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378312847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000019 0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000391 -0.000003040 -0.000002104 2 9 -0.000000339 -0.000001428 -0.000000942 3 9 0.000002408 0.000002883 0.000001479 4 8 0.000000707 0.000000802 0.000000382 5 7 -0.000001827 0.000000609 0.000001076 6 7 -0.000002347 0.000001352 0.000001464 7 7 -0.000002629 0.000002282 0.000002237 8 7 0.000000412 -0.000000927 -0.000000592 9 7 -0.000000301 0.000001545 0.000001244 10 6 -0.000002734 0.000002210 0.000002298 11 6 -0.000002335 0.000001241 0.000001424 12 6 -0.000001340 -0.000000228 0.000000140 13 6 0.000000198 -0.000000151 -0.000000100 14 6 0.000000889 -0.000001160 -0.000001139 15 6 0.000002409 -0.000001046 -0.000001334 16 6 0.000000416 -0.000001666 -0.000001154 17 6 -0.000000425 -0.000002747 -0.000001788 18 6 -0.000000126 -0.000001459 -0.000001126 19 6 -0.000000323 0.000001100 0.000000801 20 6 -0.000000210 -0.000000850 -0.000000570 21 6 -0.000001005 -0.000001279 -0.000000745 22 6 -0.000001080 -0.000000679 -0.000000215 23 6 -0.000000253 0.000000400 0.000000360 24 6 0.000000547 0.000000887 0.000000469 25 6 0.000000483 0.000000277 0.000000040 26 6 0.000000659 0.000000326 0.000000085 27 6 0.000001398 0.000001420 0.000000680 28 6 0.000001757 0.000001836 0.000000808 29 6 0.000001430 0.000001120 0.000000482 30 6 0.000000746 0.000000023 -0.000000174 31 6 0.000000393 -0.000000349 -0.000000416 32 1 -0.000002984 0.000002943 0.000002856 33 1 -0.000002078 0.000000889 0.000001122 34 1 0.000000510 0.000000486 0.000000227 35 1 0.000000444 -0.000001865 -0.000001462 36 1 -0.000000917 -0.000003300 -0.000002157 37 1 -0.000001616 -0.000002156 -0.000001144 38 1 -0.000001665 -0.000001049 -0.000000327 39 1 0.000001136 0.000001744 0.000000966 40 1 0.000001200 0.000000617 0.000000177 41 1 0.000001627 0.000001972 0.000001020 42 1 0.000001744 0.000001457 0.000000620 43 1 0.000000486 -0.000000556 -0.000000506 44 1 -0.000001764 -0.000000974 -0.000000254 45 1 -0.000001720 -0.000000682 -0.000000091 46 1 0.000002806 -0.000000297 -0.000000902 47 1 0.000002829 -0.000001781 -0.000001970 48 1 0.000002775 -0.000000753 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000032 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= 1.82D-11 DEPred=-6.38D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.63686938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00000 0.00000 1.44566 D18 -0.69441 0.00000 0.00000 0.00000 0.00000 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00000 0.00000 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 -0.00000 0.00000 -0.00000 -0.00000 3.03478 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.206588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691884 2 9 0 -2.042499 10.785555 2.824372 3 9 0 2.437555 9.519136 0.032419 4 8 0 1.047522 8.397419 4.476814 5 7 0 1.088615 11.135375 5.110541 6 7 0 2.078643 10.843447 5.978895 7 7 0 2.756058 12.416617 4.498234 8 7 0 -0.525810 7.362375 6.471547 9 7 0 3.815705 4.289770 11.927155 10 6 0 3.051726 11.639096 5.571733 11 6 0 1.512237 12.064736 4.232924 12 6 0 -0.149024 10.399696 5.133796 13 6 0 -0.089734 9.166104 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866024 5.789413 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039711 7.759745 19 6 0 3.020133 4.760548 11.221763 20 6 0 0.115653 6.462882 8.663407 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860682 5.874088 10.893469 23 6 0 2.039616 5.337497 10.355804 24 6 0 2.257463 5.370841 8.971705 25 6 0 1.301100 5.929651 8.137432 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829057 0.722527 29 6 0 0.361940 10.624955 0.121476 30 6 0 -0.782144 10.938182 0.849594 31 6 0 -0.919449 10.450142 2.139859 32 1 0 4.009162 11.663282 6.073716 33 1 0 0.888010 12.447575 3.438017 34 1 0 0.883795 7.976146 5.342363 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738617 7.099968 8.970159 37 1 0 -0.983357 6.870282 10.480065 38 1 0 0.701966 5.856555 11.966866 39 1 0 3.172413 4.956752 8.560389 40 1 0 1.461719 5.952130 7.064903 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507699 10.988525 -0.889980 43 1 0 -1.569451 11.556198 0.430760 44 1 0 -0.968704 11.062314 4.851987 45 1 0 -0.299194 10.072553 6.164126 46 1 0 -0.480906 6.483538 3.640648 47 1 0 -2.257150 6.472971 3.592359 48 1 0 -1.339875 7.401354 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733050 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892662 5.497199 2.810640 0.000000 6 N 5.873972 5.190201 6.102721 3.050002 1.348857 7 N 7.592661 5.337446 5.332949 4.367322 2.190175 8 N 2.554329 5.226892 7.409152 2.743292 4.323683 9 N 9.347558 12.624359 13.066382 8.946687 10.038205 10 C 7.160620 5.850441 5.962838 3.965369 2.078518 11 C 6.566327 4.031931 4.998054 3.704680 1.346617 12 C 4.052658 3.011241 5.787040 2.423316 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901581 2.439509 3.829681 15 C 3.745290 3.807808 5.654885 2.936641 5.020582 16 C 1.737581 4.194407 7.176417 2.928045 4.234382 17 C 1.716066 6.288843 9.528509 4.955542 5.850751 18 C 2.542776 6.302968 8.769451 4.044555 5.262199 19 C 8.187575 11.508568 12.173125 7.912797 9.039702 20 C 3.981365 7.578750 9.445945 4.705143 5.949933 21 C 4.703010 8.659501 10.782497 6.017754 6.920560 22 C 6.077383 9.882373 11.564399 6.897504 7.821467 23 C 6.762400 10.152216 11.145257 6.701485 7.876076 24 C 6.290490 9.251947 9.856553 5.552313 7.035954 25 C 4.973135 7.936502 8.936844 4.422025 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973478 27 C 6.422952 3.628575 2.350430 2.641042 3.578215 28 C 7.600882 4.085240 1.343368 4.027731 4.584559 29 C 7.841015 3.621154 2.353497 4.939727 5.067480 30 C 6.915767 2.347666 3.612191 4.791646 4.657713 31 C 5.583105 1.357314 4.071554 3.680218 3.650592 32 H 7.942147 6.924684 6.600347 4.689058 3.120254 33 H 6.760058 3.424435 4.751310 4.184293 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174338 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607937 6.017339 6.769702 37 H 4.429220 8.663763 11.308067 6.518868 7.163510 38 H 6.780964 10.743013 12.603880 7.916835 8.661676 39 H 7.116278 9.699080 9.699569 5.747081 7.376926 40 H 4.908822 7.322817 7.945541 3.584578 5.552005 41 H 6.564433 4.515917 2.595127 2.240546 3.681889 42 H 8.880134 4.510113 2.595046 5.983955 6.030364 43 H 7.353756 2.558719 4.512692 5.761683 5.398404 44 H 4.128068 2.311029 6.100183 3.362675 2.074789 45 H 3.458544 3.834246 6.737500 2.732534 2.040991 46 H 4.225566 4.648896 5.545412 2.588089 5.124799 47 H 3.521810 4.385689 6.632688 3.925127 5.936079 48 H 4.644693 3.483509 4.930928 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341135 0.000000 9 N 9.019416 11.061526 7.619273 0.000000 10 C 1.321260 1.358072 5.647900 9.746161 0.000000 11 C 2.204717 1.319584 5.592608 11.178428 2.084132 12 C 2.423553 3.593246 3.340189 9.959920 3.460160 13 C 3.273617 4.331232 2.941162 9.944814 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820099 3.160437 10.332962 6.692418 16 C 4.670922 6.373358 1.303110 8.881513 5.928014 17 C 5.933965 7.965183 2.304645 7.761420 7.254167 18 C 5.140746 7.267125 1.375900 6.858050 6.437794 19 C 8.085526 10.192692 6.473621 1.162818 8.901587 20 C 5.499935 7.730936 2.454549 5.391183 6.706129 21 C 6.380873 8.643398 3.723888 4.831690 7.550391 22 C 7.094434 9.343241 4.867315 3.508665 8.145972 23 C 7.033800 9.216201 5.076317 2.592560 7.976331 24 C 6.240057 8.360832 4.238350 3.511626 7.175074 25 C 5.423029 7.579010 2.857529 4.834713 6.499636 26 C 3.993681 4.247014 4.401534 11.272723 4.574378 27 C 4.330995 4.251176 5.169164 11.432373 4.625699 28 C 5.405802 4.795035 6.524594 12.744364 5.455656 29 C 6.107714 5.300742 7.194159 13.836081 6.161878 30 C 5.873909 5.293130 6.667717 13.713277 6.122780 31 C 4.886865 4.789396 5.334115 12.496521 5.381599 32 H 2.099530 2.149402 6.262751 9.416414 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170844 4.892413 1.907553 8.095984 4.262597 35 H 5.080704 6.104594 3.318465 10.928645 6.122772 36 H 6.794651 8.857557 3.347899 7.720114 8.104384 37 H 6.739615 8.973704 4.064446 5.637740 7.944508 38 H 7.913288 10.150575 5.828675 3.485938 8.936267 39 H 6.520247 8.504354 4.881305 3.491963 7.321226 40 H 5.048266 7.074793 2.508213 5.652096 6.090916 41 H 4.104031 4.282643 4.916499 10.620903 4.393508 42 H 7.047721 6.010609 8.270985 14.835605 6.974888 43 H 6.678204 5.999558 7.427547 14.627645 6.913158 44 H 3.256401 3.979087 4.063087 10.900272 4.124872 45 H 2.506531 4.195760 2.736956 9.142510 3.746152 46 H 5.570233 6.812842 2.964517 9.588518 6.541281 47 H 6.602706 7.828141 3.475385 10.541099 7.667525 48 H 6.034201 6.809736 4.161730 11.278816 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481513 17 C 7.150900 4.730101 4.783755 3.914677 4.694586 18 C 6.590867 4.327565 4.230883 3.663404 4.349269 19 C 10.220997 8.882954 8.861723 8.894292 9.233807 20 C 7.277389 5.294026 5.231029 4.918120 5.468140 21 C 8.253111 6.317515 6.466842 6.131351 6.768052 22 C 9.116551 7.394218 7.528692 7.325894 7.875917 23 C 9.111725 7.595089 7.563943 7.518567 7.907950 24 C 8.235268 6.768317 6.540715 6.572196 6.834926 25 C 7.275234 5.577274 5.290903 5.211970 5.527414 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705519 29 C 4.505570 5.043330 4.345421 5.136837 5.146979 30 C 4.240310 4.364080 3.843954 4.426716 4.675319 31 C 3.591787 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579649 7.535393 33 H 1.080788 2.853930 3.505576 4.809978 5.814145 34 H 4.282798 2.642690 1.921561 2.497053 3.079459 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684353 5.842799 4.953398 5.700137 37 H 8.499241 6.460299 6.755596 6.299391 7.056412 38 H 9.950472 8.249555 8.489066 8.260851 8.862822 39 H 8.485668 7.238724 6.889353 7.048742 7.169147 40 H 6.736958 5.109257 4.582951 4.582316 4.738385 41 H 3.799899 3.793032 2.719514 3.876426 3.841879 42 H 5.330242 6.088012 5.429666 6.191297 6.119750 43 H 4.920555 5.047144 4.693797 5.099734 5.388938 44 H 2.746481 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745144 4.180795 46 H 5.955936 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720988 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324446 28 C 6.132548 8.521005 7.886761 11.780871 8.709602 29 C 6.577332 8.975925 8.529583 12.832522 9.505161 30 C 5.863233 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709686 7.846640 6.941177 8.667658 6.993574 33 H 5.682927 7.575821 7.146219 11.145538 7.982342 34 H 2.442893 4.162618 3.138761 7.033587 3.729523 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678280 6.859642 42 H 7.645711 10.047737 9.610021 13.848983 10.578391 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375474 5.095157 4.964200 9.808013 6.071040 45 H 2.547183 3.860295 3.476800 8.050777 4.410014 46 H 2.756531 4.804554 4.176142 8.526386 5.058104 47 H 2.705172 4.535835 4.423702 9.433446 5.598734 48 H 3.435112 5.728534 5.400642 10.196887 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292106 8.082242 7.010788 28 C 10.027327 10.922807 10.652761 9.422821 8.377761 29 C 10.787117 11.783688 11.641017 10.465433 9.337208 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119139 9.086595 7.831766 32 H 7.742227 8.164417 7.888659 7.145741 6.668362 33 H 8.991491 9.939579 9.986751 9.087204 8.046023 34 H 5.048917 5.935820 5.782126 4.674046 3.489226 35 H 6.796923 8.063652 8.385672 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973118 8.595519 7.334656 6.366737 42 H 11.866053 12.850359 12.678665 11.483592 10.378625 43 H 10.999374 12.151552 12.255779 11.218363 9.964482 44 H 7.016467 8.170915 8.492086 7.731307 6.503106 45 H 5.328549 6.429549 6.742474 6.043600 4.859888 46 H 6.422610 7.400993 7.263591 6.095648 4.868614 47 H 6.813665 7.961517 8.092941 7.108712 5.797761 48 H 7.822462 8.914999 8.895401 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547449 5.460626 6.260288 7.057586 7.125576 33 H 3.000166 3.427931 3.797846 3.820751 3.430396 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591884 10.016894 9.192565 37 H 8.274265 9.082176 10.454842 11.099899 10.456302 38 H 9.984005 10.556226 11.941824 12.773665 12.313376 39 H 8.093599 8.125629 9.411447 10.547158 10.529595 40 H 5.852828 6.089154 7.434670 8.441326 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883203 4.933520 4.008661 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330105 3.688417 4.793545 5.499663 5.265413 47 H 4.012442 4.753060 5.687582 6.012123 5.443942 48 H 2.666549 3.209200 3.973682 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421694 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888534 4.860065 0.000000 35 H 2.817956 7.099215 4.752649 3.499155 0.000000 36 H 7.822151 8.645561 8.506111 5.201006 5.216192 37 H 9.076261 8.204511 9.175982 5.577201 6.812325 38 H 10.968140 8.909817 10.780418 6.957713 8.937253 39 H 9.388497 7.201474 9.357864 4.970936 8.063244 40 H 7.082240 6.331601 7.461518 2.719886 5.603260 41 H 3.370755 5.081260 3.987902 3.169895 4.529554 42 H 3.392128 7.823593 4.583124 6.932386 6.068623 43 H 2.137027 7.935701 3.984629 6.554315 4.568292 44 H 2.780795 5.160711 2.713973 3.632720 2.584771 45 H 4.089257 4.593531 3.805503 2.543557 3.046172 46 H 4.263641 7.273945 6.122478 2.643127 3.063190 47 H 4.440393 8.506652 6.753648 3.897126 2.522329 48 H 3.087821 7.768079 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745229 10.012465 7.276036 5.403239 42 H 11.085206 12.184461 13.844614 11.523561 9.463381 43 H 9.702901 11.103596 13.066255 11.494731 9.198121 44 H 5.982652 7.017735 8.972879 8.257056 6.076013 45 H 4.760343 5.417559 7.242151 6.630652 4.570569 46 H 5.820733 6.868744 8.433160 6.315193 3.972619 47 H 5.435593 7.015761 8.903298 7.514014 5.114667 48 H 6.733540 8.114915 9.912832 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526569 6.465202 6.100836 4.761352 4.391126 47 H 4.920727 6.937289 6.025599 4.930398 4.837827 48 H 3.563348 5.200213 4.599524 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921115074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377375316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000020 -0.000009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2360 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000197 -0.000003035 -0.000002119 2 9 -0.000000292 -0.000001463 -0.000000969 3 9 0.000002433 0.000002891 0.000001458 4 8 0.000000687 0.000000798 0.000000433 5 7 -0.000002090 0.000000770 0.000000947 6 7 -0.000002202 0.000001389 0.000001532 7 7 -0.000002691 0.000002202 0.000002270 8 7 0.000000323 -0.000000935 -0.000000884 9 7 -0.000000336 0.000001592 0.000001198 10 6 -0.000002628 0.000002266 0.000002290 11 6 -0.000002191 0.000001200 0.000001468 12 6 -0.000001377 -0.000000409 0.000000065 13 6 0.000000235 -0.000000049 -0.000000139 14 6 0.000000797 -0.000001255 -0.000001034 15 6 0.000002412 -0.000000977 -0.000001308 16 6 0.000000316 -0.000001592 -0.000001307 17 6 -0.000000611 -0.000002590 -0.000001756 18 6 -0.000000131 -0.000001524 -0.000001012 19 6 -0.000000481 0.000001131 0.000000685 20 6 -0.000000171 -0.000000854 -0.000000538 21 6 -0.000000974 -0.000001334 -0.000000603 22 6 -0.000000875 -0.000000750 -0.000000292 23 6 -0.000000227 0.000000397 0.000000405 24 6 0.000000511 0.000000869 0.000000669 25 6 0.000000673 0.000000212 0.000000059 26 6 0.000000690 0.000000309 0.000000037 27 6 0.000001367 0.000001433 0.000000686 28 6 0.000001739 0.000001796 0.000000915 29 6 0.000001450 0.000001138 0.000000424 30 6 0.000000737 0.000000014 -0.000000161 31 6 0.000000359 -0.000000370 -0.000000301 32 1 -0.000003003 0.000002965 0.000002853 33 1 -0.000002073 0.000000884 0.000001152 34 1 0.000000547 0.000000481 0.000000198 35 1 0.000000467 -0.000001899 -0.000001463 36 1 -0.000000909 -0.000003303 -0.000002114 37 1 -0.000001638 -0.000002124 -0.000001128 38 1 -0.000001676 -0.000001023 -0.000000373 39 1 0.000001083 0.000001742 0.000000961 40 1 0.000001177 0.000000609 0.000000117 41 1 0.000001618 0.000002003 0.000001022 42 1 0.000001742 0.000001464 0.000000610 43 1 0.000000465 -0.000000553 -0.000000520 44 1 -0.000001768 -0.000000956 -0.000000259 45 1 -0.000001723 -0.000000678 -0.000000039 46 1 0.000002797 -0.000000315 -0.000000920 47 1 0.000002851 -0.000001785 -0.000001987 48 1 0.000002787 -0.000000781 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001410 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 0.000000039 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 2.32D-11 DEPred=-6.21D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.28796241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99112 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14824 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.004479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972924 6.691897 2 9 0 -2.042504 10.785540 2.824360 3 9 0 2.437568 9.519141 0.032427 4 8 0 1.047526 8.397431 4.476822 5 7 0 1.088600 11.135389 5.110541 6 7 0 2.078624 10.843472 5.978903 7 7 0 2.756041 12.416635 4.498235 8 7 0 -0.525810 7.362368 6.471545 9 7 0 3.815695 4.289726 11.927139 10 6 0 3.051706 11.639123 5.571742 11 6 0 1.512223 12.064745 4.232920 12 6 0 -0.149035 10.399702 5.133793 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387736 8.311797 4.361173 15 6 0 -1.367138 7.088601 3.437488 16 6 0 -1.515314 7.866028 5.789414 17 6 0 -2.201009 7.294511 8.052841 18 6 0 -0.885711 7.039722 7.759750 19 6 0 3.020126 4.760514 11.221750 20 6 0 0.115655 6.462882 8.663408 21 6 0 -0.086643 6.433769 10.050956 22 6 0 0.860692 5.874089 10.893467 23 6 0 2.039613 5.337474 10.355796 24 6 0 2.257449 5.370805 8.971696 25 6 0 1.301089 5.929628 8.137427 26 6 0 0.045829 9.650211 2.755025 27 6 0 1.187296 9.343381 2.014964 28 6 0 1.327456 9.829057 0.722530 29 6 0 0.361944 10.624946 0.121474 30 6 0 -0.782144 10.938168 0.849586 31 6 0 -0.919450 10.450132 2.139852 32 1 0 4.009139 11.663317 6.073730 33 1 0 0.887999 12.447577 3.438007 34 1 0 0.883796 7.976151 5.342367 35 1 0 -2.247596 8.940676 4.114298 36 1 0 -2.738600 7.100024 8.970178 37 1 0 -0.983333 6.870312 10.480072 38 1 0 0.701984 5.856566 11.966865 39 1 0 3.172388 4.956699 8.560375 40 1 0 1.461700 5.952097 7.064896 41 1 0 1.964097 8.734181 2.460255 42 1 0 0.507705 10.988513 -0.889984 43 1 0 -1.569454 11.556178 0.430747 44 1 0 -0.968718 11.062314 4.851978 45 1 0 -0.299207 10.072562 6.164123 46 1 0 -0.480887 6.483534 3.640663 47 1 0 -2.257131 6.472958 3.592363 48 1 0 -1.339853 7.401339 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876305 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402609 3.892664 5.497200 2.810641 0.000000 6 N 5.873938 5.190202 6.102726 3.050005 1.348857 7 N 7.592628 5.337449 5.332948 4.367320 2.190175 8 N 2.554329 5.226895 7.409151 2.743294 4.323695 9 N 9.347557 12.624369 13.066377 8.946688 10.038235 10 C 7.160586 5.850443 5.962843 3.965369 2.078518 11 C 6.566296 4.031934 4.998050 3.704676 1.346617 12 C 4.052628 3.011242 5.787040 2.423315 1.439971 13 C 4.016558 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901582 2.439510 3.829681 15 C 3.745309 3.807809 5.654887 2.936640 5.020582 16 C 1.737580 4.194404 7.176417 2.928044 4.234378 17 C 1.716066 6.288833 9.528505 4.955535 5.850726 18 C 2.542776 6.302967 8.769448 4.044551 5.262195 19 C 8.187575 11.508576 12.173121 7.912798 9.039729 20 C 3.981366 7.578753 9.445942 4.705142 5.949941 21 C 4.703011 8.659503 10.782489 6.017747 6.920558 22 C 6.077384 9.882378 11.564391 6.897499 7.821473 23 C 6.762400 10.152223 11.145253 6.701486 7.876100 24 C 6.290489 9.251956 9.856554 5.552321 7.035989 25 C 4.973134 7.936509 8.936846 4.422033 6.025540 26 C 5.250402 2.378007 3.626311 2.353176 2.973479 27 C 6.422946 3.628575 2.350430 2.641042 3.578216 28 C 7.600877 4.085240 1.343368 4.027731 4.584560 29 C 7.841008 3.621154 2.353497 4.939728 5.067482 30 C 6.915757 2.347666 3.612191 4.791646 4.657715 31 C 5.583093 1.357314 4.071554 3.680218 3.650593 32 H 7.942112 6.924687 6.600354 4.689060 3.120255 33 H 6.760030 3.424438 4.751302 4.184288 2.135286 34 H 4.108077 4.774543 5.743735 0.976449 3.174345 35 H 2.853261 2.260426 6.240757 3.359221 4.115758 36 H 2.453349 7.199907 10.607933 6.017331 6.769670 37 H 4.429222 8.663762 11.308056 6.518857 7.163494 38 H 6.780965 10.743017 12.603869 7.916827 8.661676 39 H 7.116277 9.699091 9.699574 5.747093 7.376974 40 H 4.908821 7.322824 7.945548 3.584595 5.552046 41 H 6.564429 4.515917 2.595127 2.240546 3.681889 42 H 8.880128 4.510113 2.595046 5.983955 6.030366 43 H 7.353745 2.558719 4.512692 5.761683 5.398406 44 H 4.128035 2.311029 6.100183 3.362675 2.074790 45 H 3.458507 3.834246 6.737500 2.732533 2.040991 46 H 4.225583 4.648898 5.545418 2.588090 5.124800 47 H 3.521841 4.385688 6.632690 3.925127 5.936079 48 H 4.644710 3.483512 4.930928 3.323390 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375370 6.341144 0.000000 9 N 9.019452 11.061561 7.619272 0.000000 10 C 1.321260 1.358072 5.647911 9.746199 0.000000 11 C 2.204717 1.319584 5.592618 11.178458 2.084132 12 C 2.423553 3.593246 3.340200 9.959942 3.460160 13 C 3.273619 4.331230 2.941167 9.944820 4.230188 14 C 4.587165 5.834326 2.469413 10.024799 5.678487 15 C 5.694833 6.820098 3.160425 10.332940 6.692419 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933937 7.965156 2.304646 7.761420 7.254138 18 C 5.140741 7.267119 1.375900 6.858049 6.437788 19 C 8.085558 10.192722 6.473620 1.162818 8.901621 20 C 5.499944 7.730942 2.454549 5.391183 6.706136 21 C 6.380868 8.643393 3.723888 4.831690 7.550384 22 C 7.094439 9.343245 4.867315 3.508665 8.145975 23 C 7.033828 9.216225 5.076317 2.592559 7.976358 24 C 6.240101 8.360870 4.238349 3.511625 7.175119 25 C 5.423067 7.579041 2.857528 4.834712 6.499672 26 C 3.993685 4.247014 4.401536 11.272726 4.574381 27 C 4.330999 4.251175 5.169165 11.432372 4.625703 28 C 5.405807 4.795035 6.524594 12.744363 5.455660 29 C 6.107718 5.300744 7.194160 13.836082 6.161882 30 C 5.873913 5.293133 6.667719 13.713281 6.122785 31 C 4.886868 4.789398 5.334117 12.496527 5.381602 32 H 2.099530 2.149401 6.262762 9.416457 1.081321 33 H 3.232165 2.148167 6.087738 12.132077 3.144527 34 H 3.170854 4.892417 1.907554 8.095986 4.262605 35 H 5.080705 6.104595 3.318466 10.928647 6.122774 36 H 6.794614 8.857522 3.347899 7.720115 8.104347 37 H 6.739592 8.973683 4.064447 5.637740 7.944482 38 H 7.913284 10.150571 5.828676 3.485938 8.936261 39 H 6.520308 8.504409 4.881304 3.491962 7.321290 40 H 5.048319 7.074836 2.508211 5.652096 6.090968 41 H 4.104036 4.282640 4.916499 10.620899 4.393510 42 H 7.047725 6.010612 8.270985 14.835606 6.974893 43 H 6.678208 5.999562 7.427549 14.627651 6.913163 44 H 3.256401 3.979089 4.063098 10.900296 4.124873 45 H 2.506529 4.195760 2.736970 9.142536 3.746151 46 H 5.570235 6.812842 2.964500 9.588488 6.541282 47 H 6.602707 7.828141 3.475373 10.541073 7.667526 48 H 6.034202 6.809735 4.161719 11.278792 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952297 2.506307 1.501619 2.481513 17 C 7.150876 4.730079 4.783746 3.914677 4.694595 18 C 6.590863 4.327563 4.230881 3.663403 4.349265 19 C 10.221023 8.882975 8.861728 8.894289 9.233787 20 C 7.277396 5.294033 5.231030 4.918118 5.468129 21 C 8.253109 6.317516 6.466840 6.131350 6.768045 22 C 9.116556 7.394225 7.528692 7.325893 7.875906 23 C 9.111747 7.595107 7.563948 7.518565 7.907932 24 C 8.235301 6.768343 6.540724 6.572193 6.834904 25 C 7.275261 5.577297 5.290911 5.211967 5.527393 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525725 3.553686 2.528182 3.633133 3.692254 28 C 4.165967 4.686672 3.803838 4.786864 4.705521 29 C 4.505569 5.043330 4.345421 5.136837 5.146981 30 C 4.240312 4.364080 3.843954 4.426715 4.675320 31 C 3.591788 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156199 6.579650 7.535394 33 H 1.080788 2.853931 3.505573 4.809977 5.814144 34 H 4.282802 2.642695 1.921562 2.497050 3.079451 35 H 4.889797 2.751742 2.170915 1.093524 2.159505 36 H 8.072148 5.684327 5.842788 4.953398 5.700149 37 H 8.499226 6.460290 6.755589 6.299392 7.056412 38 H 9.950472 8.249557 8.489064 8.260850 8.862813 39 H 8.485714 7.238757 6.889366 7.048738 7.169120 40 H 6.736995 5.109286 4.582964 4.582312 4.738359 41 H 3.799894 3.793032 2.719514 3.876427 3.841881 42 H 5.330242 6.088012 5.429666 6.191297 6.119752 43 H 4.920558 5.047144 4.693797 5.099733 5.388939 44 H 2.746483 1.091034 2.192448 2.825209 4.236734 45 H 3.313551 1.091400 2.182634 2.745144 4.180794 46 H 5.955936 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219638 6.713637 27 C 4.871668 7.220418 6.527386 10.446380 7.324445 28 C 6.132547 8.521000 7.886758 11.780869 8.709599 29 C 6.577331 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196114 7.934668 12.657111 9.049311 31 C 4.511314 6.823766 6.573833 11.418095 7.715334 32 H 6.709681 7.846610 6.941171 8.667696 6.993581 33 H 5.682924 7.575800 7.146216 11.145563 7.982349 34 H 2.442890 4.162610 3.138757 7.033589 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120237 6.251180 9.678276 6.859638 42 H 7.645710 10.047731 9.610018 13.848984 10.578390 43 H 6.506570 8.755398 8.635980 13.553267 9.826391 44 H 3.375470 5.095135 4.964199 9.808035 6.071048 45 H 2.547178 3.860268 3.476798 8.050802 4.410024 46 H 2.756530 4.804562 4.176135 8.526358 5.058088 47 H 2.705175 4.535853 4.423700 9.433422 5.598724 48 H 3.435112 5.728543 5.400638 10.196865 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974562 9.008736 8.963626 7.864576 6.662481 27 C 8.640945 9.537844 9.292105 8.082246 7.010792 28 C 10.027321 10.922801 10.652760 9.422824 8.377764 29 C 10.787113 11.783685 11.641018 10.465437 9.337211 30 C 10.268327 11.367644 11.388508 10.305499 9.085040 31 C 8.911246 10.036675 10.119143 9.086602 7.831772 32 H 7.742217 8.164419 7.888689 7.145791 6.668401 33 H 8.991491 9.939586 9.986771 9.087233 8.046046 34 H 5.048911 5.935816 5.782128 4.674053 3.489234 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595516 7.334658 6.366740 42 H 11.866049 12.850356 12.678665 11.483596 10.378628 43 H 10.999374 12.151553 12.255784 11.218370 9.964487 44 H 7.016470 8.170924 8.492106 7.731332 6.503127 45 H 5.328552 6.429559 6.742496 6.043630 4.859915 46 H 6.422597 7.400975 7.263566 6.095618 4.868587 47 H 6.813661 7.961507 8.092920 7.108684 5.797736 48 H 7.822454 8.914987 8.895382 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260293 7.057592 7.125582 33 H 3.000162 3.427924 3.797839 3.820747 3.430395 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272181 8.295801 9.591878 10.016887 9.192556 37 H 8.274258 9.082167 10.454833 11.099892 10.456298 38 H 9.984001 10.556219 11.941816 12.773660 12.313375 39 H 8.093609 8.125637 9.411453 10.547165 10.529604 40 H 5.852838 6.089164 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956232 4.883203 4.933520 4.008661 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330108 3.688422 4.793550 5.499668 5.265418 47 H 4.012442 4.753061 5.687583 6.012124 5.443942 48 H 2.666550 3.209200 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888543 4.860067 0.000000 35 H 2.817955 7.099217 4.752650 3.499154 0.000000 36 H 7.822141 8.645521 8.506084 5.200997 5.216191 37 H 9.076258 8.204482 9.175971 5.577191 6.812330 38 H 10.968140 8.909808 10.780420 6.957706 8.937257 39 H 9.388507 7.201548 9.357903 4.970948 8.063244 40 H 7.082248 6.331658 7.461549 2.719903 5.603258 41 H 3.370755 5.081264 3.987893 3.169894 4.529554 42 H 3.392128 7.823600 4.583121 6.932386 6.068621 43 H 2.137027 7.935706 3.984630 6.554314 4.568291 44 H 2.780795 5.160711 2.713976 3.632725 2.584772 45 H 4.089257 4.593530 3.805505 2.543563 3.046173 46 H 4.263645 7.273947 6.122477 2.643117 3.063190 47 H 4.440393 8.506653 6.753646 3.897118 2.522328 48 H 3.087823 7.768080 5.614740 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745217 10.012454 7.276043 5.403250 42 H 11.085199 12.184455 13.844609 11.523567 9.463387 43 H 9.702891 11.103594 13.066255 11.494740 9.198127 44 H 5.982625 7.017730 8.972886 8.257088 6.076039 45 H 4.760311 5.417549 7.242156 6.630690 4.570602 46 H 5.820744 6.868738 8.433144 6.315158 3.972586 47 H 5.435616 7.015767 8.903291 7.513978 5.114634 48 H 6.733552 8.114914 9.912822 8.025281 5.639138 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489106 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526574 6.465208 6.100840 4.761353 4.391125 47 H 4.920728 6.937290 6.025599 4.930398 4.837826 48 H 3.563346 5.200214 4.599527 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335678 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922607857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378867951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000021 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000380 -0.000003044 -0.000002107 2 9 -0.000000338 -0.000001427 -0.000000946 3 9 0.000002409 0.000002882 0.000001477 4 8 0.000000697 0.000000812 0.000000375 5 7 -0.000001811 0.000000629 0.000001051 6 7 -0.000002330 0.000001311 0.000001509 7 7 -0.000002678 0.000002274 0.000002229 8 7 0.000000392 -0.000000923 -0.000000585 9 7 -0.000000294 0.000001541 0.000001251 10 6 -0.000002744 0.000002225 0.000002276 11 6 -0.000002297 0.000001279 0.000001406 12 6 -0.000001373 -0.000000244 0.000000145 13 6 0.000000207 -0.000000162 -0.000000113 14 6 0.000000887 -0.000001164 -0.000001128 15 6 0.000002413 -0.000001042 -0.000001331 16 6 0.000000420 -0.000001656 -0.000001181 17 6 -0.000000420 -0.000002761 -0.000001780 18 6 -0.000000129 -0.000001458 -0.000001105 19 6 -0.000000222 0.000001043 0.000000889 20 6 -0.000000221 -0.000000845 -0.000000576 21 6 -0.000001034 -0.000001262 -0.000000763 22 6 -0.000001168 -0.000000639 -0.000000180 23 6 -0.000000252 0.000000398 0.000000363 24 6 0.000000558 0.000000894 0.000000365 25 6 0.000000455 0.000000291 0.000000018 26 6 0.000000666 0.000000331 0.000000084 27 6 0.000001397 0.000001423 0.000000675 28 6 0.000001754 0.000001833 0.000000814 29 6 0.000001434 0.000001119 0.000000481 30 6 0.000000746 0.000000026 -0.000000175 31 6 0.000000395 -0.000000350 -0.000000413 32 1 -0.000002991 0.000002938 0.000002852 33 1 -0.000002066 0.000000876 0.000001143 34 1 0.000000511 0.000000484 0.000000231 35 1 0.000000449 -0.000001866 -0.000001459 36 1 -0.000000914 -0.000003300 -0.000002164 37 1 -0.000001613 -0.000002159 -0.000001145 38 1 -0.000001666 -0.000001052 -0.000000303 39 1 0.000001160 0.000001734 0.000000960 40 1 0.000001203 0.000000618 0.000000174 41 1 0.000001625 0.000001970 0.000001017 42 1 0.000001744 0.000001457 0.000000619 43 1 0.000000487 -0.000000554 -0.000000507 44 1 -0.000001760 -0.000000976 -0.000000249 45 1 -0.000001715 -0.000000674 -0.000000079 46 1 0.000002805 -0.000000297 -0.000000903 47 1 0.000002827 -0.000001781 -0.000001970 48 1 0.000002774 -0.000000752 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 Search for a local minimum. Step number 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= -3.18D-11 DEPred=-8.00D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.24935263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00001 0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 -0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.225006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042499 10.785555 2.824372 3 9 0 2.437555 9.519137 0.032419 4 8 0 1.047522 8.397419 4.476814 5 7 0 1.088615 11.135375 5.110541 6 7 0 2.078644 10.843447 5.978894 7 7 0 2.756057 12.416618 4.498233 8 7 0 -0.525810 7.362375 6.471547 9 7 0 3.815704 4.289771 11.927156 10 6 0 3.051726 11.639096 5.571732 11 6 0 1.512236 12.064736 4.232924 12 6 0 -0.149024 10.399695 5.133796 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866023 5.789412 17 6 0 -2.201021 7.294471 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874090 10.893469 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370840 8.971706 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829057 0.722527 29 6 0 0.361940 10.624956 0.121477 30 6 0 -0.782144 10.938182 0.849595 31 6 0 -0.919448 10.450142 2.139859 32 1 0 4.009163 11.663282 6.073714 33 1 0 0.888008 12.447576 3.438018 34 1 0 0.883795 7.976145 5.342363 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738617 7.099966 8.970159 37 1 0 -0.983357 6.870284 10.480065 38 1 0 0.701966 5.856557 11.966866 39 1 0 3.172412 4.956751 8.560390 40 1 0 1.461718 5.952128 7.064903 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507700 10.988526 -0.889980 43 1 0 -1.569450 11.556199 0.430760 44 1 0 -0.968704 11.062313 4.851988 45 1 0 -0.299193 10.072552 6.164127 46 1 0 -0.480906 6.483538 3.640648 47 1 0 -2.257150 6.472971 3.592358 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892662 5.497198 2.810641 0.000000 6 N 5.873974 5.190200 6.102719 3.050002 1.348857 7 N 7.592662 5.337445 5.332948 4.367324 2.190175 8 N 2.554329 5.226892 7.409152 2.743292 4.323683 9 N 9.347557 12.624359 13.066382 8.946687 10.038205 10 C 7.160622 5.850440 5.962837 3.965369 2.078518 11 C 6.566327 4.031930 4.998053 3.704681 1.346617 12 C 4.052659 3.011242 5.787040 2.423316 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901582 2.439509 3.829681 15 C 3.745290 3.807808 5.654886 2.936641 5.020582 16 C 1.737581 4.194407 7.176417 2.928045 4.234382 17 C 1.716066 6.288843 9.528509 4.955543 5.850752 18 C 2.542776 6.302968 8.769451 4.044555 5.262199 19 C 8.187575 11.508567 12.173126 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659500 10.782497 6.017754 6.920559 22 C 6.077383 9.882373 11.564399 6.897504 7.821466 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290489 9.251947 9.856554 5.552314 7.035955 25 C 4.973135 7.936503 8.936845 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973477 27 C 6.422952 3.628575 2.350430 2.641042 3.578214 28 C 7.600882 4.085240 1.343368 4.027731 4.584558 29 C 7.841015 3.621154 2.353497 4.939727 5.067479 30 C 6.915767 2.347666 3.612191 4.791646 4.657712 31 C 5.583105 1.357314 4.071554 3.680218 3.650591 32 H 7.942148 6.924683 6.600345 4.689059 3.120254 33 H 6.760058 3.424434 4.751311 4.184294 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174338 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607937 6.017340 6.769703 37 H 4.429220 8.663762 11.308067 6.518867 7.163509 38 H 6.780963 10.743012 12.603880 7.916835 8.661675 39 H 7.116277 9.699080 9.699571 5.747081 7.376927 40 H 4.908822 7.322817 7.945542 3.584579 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880134 4.510113 2.595046 5.983955 6.030363 43 H 7.353756 2.558719 4.512692 5.761683 5.398403 44 H 4.128068 2.311029 6.100183 3.362675 2.074789 45 H 3.458545 3.834247 6.737499 2.732533 2.040991 46 H 4.225566 4.648896 5.545412 2.588089 5.124799 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483509 4.930928 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341135 0.000000 9 N 9.019417 11.061528 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746162 0.000000 11 C 2.204717 1.319584 5.592609 11.178429 2.084132 12 C 2.423553 3.593246 3.340189 9.959919 3.460160 13 C 3.273617 4.331232 2.941162 9.944814 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820099 3.160437 10.332962 6.692419 16 C 4.670922 6.373359 1.303110 8.881513 5.928015 17 C 5.933967 7.965184 2.304645 7.761420 7.254169 18 C 5.140747 7.267126 1.375899 6.858050 6.437796 19 C 8.085526 10.192693 6.473620 1.162818 8.901588 20 C 5.499936 7.730937 2.454549 5.391183 6.706130 21 C 6.380874 8.643398 3.723887 4.831690 7.550392 22 C 7.094434 9.343242 4.867314 3.508665 8.145973 23 C 7.033801 9.216202 5.076317 2.592560 7.976332 24 C 6.240058 8.360834 4.238350 3.511626 7.175076 25 C 5.423031 7.579012 2.857529 4.834713 6.499638 26 C 3.993680 4.247014 4.401534 11.272723 4.574377 27 C 4.330993 4.251176 5.169164 11.432373 4.625698 28 C 5.405800 4.795034 6.524594 12.744365 5.455654 29 C 6.107712 5.300740 7.194160 13.836081 6.161876 30 C 5.873908 5.293128 6.667718 13.713277 6.122779 31 C 4.886864 4.789394 5.334115 12.496521 5.381597 32 H 2.099530 2.149402 6.262752 9.416416 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170844 4.892414 1.907554 8.095984 4.262598 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794653 8.857559 3.347899 7.720114 8.104387 37 H 6.739615 8.973703 4.064445 5.637740 7.944508 38 H 7.913288 10.150575 5.828675 3.485938 8.936268 39 H 6.520248 8.504357 4.881305 3.491963 7.321228 40 H 5.048268 7.074796 2.508213 5.652096 6.090919 41 H 4.104030 4.282644 4.916499 10.620903 4.393507 42 H 7.047719 6.010607 8.270985 14.835606 6.974886 43 H 6.678203 5.999556 7.427547 14.627645 6.913156 44 H 3.256401 3.979087 4.063086 10.900271 4.124872 45 H 2.506531 4.195760 2.736956 9.142508 3.746152 46 H 5.570233 6.812843 2.964517 9.588519 6.541281 47 H 6.602706 7.828142 3.475386 10.541100 7.667525 48 H 6.034201 6.809736 4.161730 11.278817 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481513 17 C 7.150900 4.730101 4.783755 3.914677 4.694586 18 C 6.590867 4.327565 4.230883 3.663404 4.349269 19 C 10.220997 8.882953 8.861723 8.894292 9.233808 20 C 7.277389 5.294025 5.231029 4.918120 5.468140 21 C 8.253111 6.317514 6.466842 6.131351 6.768052 22 C 9.116550 7.394217 7.528692 7.325894 7.875918 23 C 9.111726 7.595088 7.563943 7.518568 7.907951 24 C 8.235270 6.768317 6.540715 6.572196 6.834927 25 C 7.275235 5.577274 5.290903 5.211970 5.527414 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505569 5.043330 4.345421 5.136837 5.146980 30 C 4.240309 4.364080 3.843954 4.426716 4.675319 31 C 3.591786 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579649 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282799 2.642690 1.921561 2.497053 3.079459 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684354 5.842800 4.953398 5.700137 37 H 8.499240 6.460297 6.755595 6.299391 7.056412 38 H 9.950472 8.249553 8.489065 8.260851 8.862823 39 H 8.485670 7.238724 6.889354 7.048742 7.169148 40 H 6.736960 5.109257 4.582951 4.582316 4.738386 41 H 3.799899 3.793032 2.719514 3.876426 3.841879 42 H 5.330241 6.088012 5.429666 6.191297 6.119750 43 H 4.920554 5.047144 4.693797 5.099734 5.388938 44 H 2.746480 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955937 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132548 8.521005 7.886761 11.780871 8.709602 29 C 6.577332 8.975925 8.529583 12.832522 9.505161 30 C 5.863233 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709687 7.846642 6.941179 8.667660 6.993576 33 H 5.682927 7.575821 7.146219 11.145539 7.982342 34 H 2.442893 4.162619 3.138761 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678280 6.859642 42 H 7.645711 10.047737 9.610021 13.848983 10.578391 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375473 5.095156 4.964199 9.808011 6.071039 45 H 2.547183 3.860295 3.476800 8.050776 4.410014 46 H 2.756531 4.804554 4.176142 8.526387 5.058105 47 H 2.705172 4.535835 4.423702 9.433447 5.598735 48 H 3.435112 5.728534 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292106 8.082243 7.010789 28 C 10.027327 10.922807 10.652762 9.422822 8.377762 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742228 8.164419 7.888661 7.145743 6.668364 33 H 8.991490 9.939579 9.986751 9.087205 8.046024 34 H 5.048917 5.935820 5.782126 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973118 8.595520 7.334656 6.366738 42 H 11.866052 12.850359 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016465 8.170913 8.492085 7.731306 6.503106 45 H 5.328548 6.429548 6.742473 6.043599 4.859888 46 H 6.422611 7.400994 7.263592 6.095649 4.868615 47 H 6.813666 7.961518 8.092942 7.108713 5.797761 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547448 5.460625 6.260285 7.057583 7.125574 33 H 3.000166 3.427932 3.797846 3.820751 3.430395 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082175 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089155 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933521 4.008661 45 H 3.452445 4.467316 5.684739 6.103758 5.406182 46 H 3.330105 3.688417 4.793545 5.499664 5.265413 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973682 4.293692 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421692 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888535 4.860066 0.000000 35 H 2.817956 7.099215 4.752648 3.499155 0.000000 36 H 7.822151 8.645564 8.506111 5.201006 5.216192 37 H 9.076261 8.204512 9.175981 5.577201 6.812324 38 H 10.968139 8.909818 10.780417 6.957712 8.937253 39 H 9.388498 7.201477 9.357866 4.970936 8.063245 40 H 7.082241 6.331604 7.461520 2.719887 5.603261 41 H 3.370755 5.081259 3.987903 3.169895 4.529554 42 H 3.392128 7.823591 4.583124 6.932386 6.068623 43 H 2.137027 7.935699 3.984627 6.554315 4.568292 44 H 2.780795 5.160711 2.713972 3.632720 2.584771 45 H 4.089257 4.593531 3.805503 2.543556 3.046172 46 H 4.263641 7.273945 6.122478 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087821 7.768079 5.614742 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745228 10.012465 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523562 9.463383 43 H 9.702901 11.103595 13.066254 11.494732 9.198122 44 H 5.982651 7.017733 8.972877 8.257056 6.076013 45 H 4.760344 5.417557 7.242149 6.630652 4.570569 46 H 5.820733 6.868745 8.433161 6.315194 3.972620 47 H 5.435593 7.015762 8.903298 7.514014 5.114668 48 H 6.733540 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526569 6.465203 6.100836 4.761352 4.391126 47 H 4.920727 6.937290 6.025599 4.930398 4.837828 48 H 3.563348 5.200213 4.599524 4.427167 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921027285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377287522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000086 -0.000003064 -0.000002139 2 9 -0.000000287 -0.000001463 -0.000000968 3 9 0.000002442 0.000002889 0.000001448 4 8 0.000000685 0.000000794 0.000000430 5 7 -0.000002207 0.000000810 0.000000872 6 7 -0.000002143 0.000001379 0.000001599 7 7 -0.000002747 0.000002148 0.000002294 8 7 0.000000344 -0.000000885 -0.000001066 9 7 -0.000000416 0.000001639 0.000001126 10 6 -0.000002564 0.000002319 0.000002250 11 6 -0.000002114 0.000001232 0.000001469 12 6 -0.000001421 -0.000000457 0.000000043 13 6 0.000000221 -0.000000022 -0.000000147 14 6 0.000000782 -0.000001257 -0.000000969 15 6 0.000002409 -0.000000972 -0.000001308 16 6 0.000000227 -0.000001555 -0.000001347 17 6 -0.000000704 -0.000002540 -0.000001774 18 6 -0.000000174 -0.000001564 -0.000000875 19 6 -0.000000170 0.000000943 0.000000959 20 6 -0.000000159 -0.000000853 -0.000000553 21 6 -0.000000990 -0.000001335 -0.000000568 22 6 -0.000000993 -0.000000693 -0.000000252 23 6 -0.000000351 0.000000470 0.000000313 24 6 0.000000526 0.000000877 0.000000532 25 6 0.000000696 0.000000208 0.000000037 26 6 0.000000718 0.000000303 0.000000013 27 6 0.000001322 0.000001447 0.000000709 28 6 0.000001737 0.000001783 0.000000946 29 6 0.000001465 0.000001137 0.000000404 30 6 0.000000716 0.000000021 -0.000000154 31 6 0.000000385 -0.000000404 -0.000000259 32 1 -0.000003009 0.000002960 0.000002861 33 1 -0.000002070 0.000000874 0.000001169 34 1 0.000000563 0.000000481 0.000000203 35 1 0.000000488 -0.000001919 -0.000001459 36 1 -0.000000909 -0.000003312 -0.000002092 37 1 -0.000001649 -0.000002120 -0.000001121 38 1 -0.000001662 -0.000001034 -0.000000336 39 1 0.000001128 0.000001720 0.000000963 40 1 0.000001181 0.000000609 0.000000085 41 1 0.000001617 0.000002010 0.000001017 42 1 0.000001742 0.000001468 0.000000601 43 1 0.000000458 -0.000000547 -0.000000525 44 1 -0.000001750 -0.000000955 -0.000000255 45 1 -0.000001718 -0.000000677 -0.000000038 46 1 0.000002794 -0.000000318 -0.000000925 47 1 0.000002856 -0.000001788 -0.000001991 48 1 0.000002788 -0.000000788 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000049 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -1.46D-11 DEPred=-8.23D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.01303117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 -0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09754 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80360 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86599 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.580812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996287 7.972927 6.691898 2 9 0 -2.042505 10.785539 2.824359 3 9 0 2.437569 9.519141 0.032428 4 8 0 1.047527 8.397432 4.476823 5 7 0 1.088599 11.135391 5.110540 6 7 0 2.078623 10.843476 5.978904 7 7 0 2.756039 12.416637 4.498234 8 7 0 -0.525810 7.362368 6.471546 9 7 0 3.815695 4.289721 11.927138 10 6 0 3.051704 11.639126 5.571742 11 6 0 1.512222 12.064746 4.232919 12 6 0 -0.149036 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387735 8.311797 4.361174 15 6 0 -1.367137 7.088600 3.437489 16 6 0 -1.515314 7.866029 5.789415 17 6 0 -2.201008 7.294513 8.052842 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020125 4.760509 11.221749 20 6 0 0.115655 6.462882 8.663408 21 6 0 -0.086642 6.433769 10.050956 22 6 0 0.860693 5.874089 10.893467 23 6 0 2.039612 5.337471 10.355795 24 6 0 2.257448 5.370802 8.971695 25 6 0 1.301088 5.929626 8.137426 26 6 0 0.045829 9.650210 2.755025 27 6 0 1.187296 9.343381 2.014964 28 6 0 1.327457 9.829056 0.722531 29 6 0 0.361944 10.624945 0.121473 30 6 0 -0.782144 10.938166 0.849586 31 6 0 -0.919450 10.450131 2.139852 32 1 0 4.009137 11.663322 6.073731 33 1 0 0.887998 12.447576 3.438005 34 1 0 0.883797 7.976153 5.342368 35 1 0 -2.247596 8.940676 4.114298 36 1 0 -2.738599 7.100027 8.970180 37 1 0 -0.983332 6.870314 10.480073 38 1 0 0.701985 5.856565 11.966865 39 1 0 3.172387 4.956694 8.560373 40 1 0 1.461698 5.952095 7.064895 41 1 0 1.964098 8.734182 2.460256 42 1 0 0.507705 10.988511 -0.889985 43 1 0 -1.569454 11.556175 0.430745 44 1 0 -0.968719 11.062314 4.851977 45 1 0 -0.299208 10.072563 6.164123 46 1 0 -0.480886 6.483535 3.640665 47 1 0 -2.257129 6.472957 3.592364 48 1 0 -1.339852 7.401338 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876305 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402607 3.892663 5.497200 2.810641 0.000000 6 N 5.873936 5.190202 6.102727 3.050006 1.348857 7 N 7.592627 5.337449 5.332948 4.367319 2.190175 8 N 2.554329 5.226895 7.409151 2.743294 4.323696 9 N 9.347558 12.624370 13.066376 8.946688 10.038239 10 C 7.160585 5.850443 5.962843 3.965370 2.078519 11 C 6.566294 4.031934 4.998049 3.704676 1.346617 12 C 4.052626 3.011241 5.787040 2.423315 1.439971 13 C 4.016558 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901582 2.439510 3.829681 15 C 3.745309 3.807809 5.654887 2.936640 5.020583 16 C 1.737580 4.194404 7.176417 2.928044 4.234378 17 C 1.716066 6.288833 9.528505 4.955534 5.850726 18 C 2.542776 6.302967 8.769448 4.044551 5.262196 19 C 8.187576 11.508578 12.173120 7.912799 9.039733 20 C 3.981366 7.578754 9.445942 4.705142 5.949943 21 C 4.703011 8.659504 10.782489 6.017746 6.920559 22 C 6.077384 9.882378 11.564390 6.897499 7.821476 23 C 6.762400 10.152224 11.145252 6.701486 7.876103 24 C 6.290489 9.251956 9.856553 5.552321 7.035993 25 C 4.973134 7.936510 8.936845 4.422033 6.025544 26 C 5.250402 2.378007 3.626311 2.353176 2.973479 27 C 6.422945 3.628575 2.350430 2.641042 3.578216 28 C 7.600877 4.085240 1.343368 4.027731 4.584560 29 C 7.841008 3.621154 2.353497 4.939728 5.067482 30 C 6.915757 2.347666 3.612191 4.791646 4.657715 31 C 5.583093 1.357314 4.071554 3.680218 3.650593 32 H 7.942110 6.924687 6.600355 4.689060 3.120255 33 H 6.760029 3.424438 4.751300 4.184287 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174346 35 H 2.853261 2.260426 6.240757 3.359221 4.115758 36 H 2.453350 7.199907 10.607932 6.017330 6.769669 37 H 4.429223 8.663763 11.308056 6.518856 7.163494 38 H 6.780965 10.743018 12.603869 7.916826 8.661678 39 H 7.116277 9.699092 9.699574 5.747094 7.376978 40 H 4.908821 7.322825 7.945548 3.584596 5.552050 41 H 6.564429 4.515917 2.595127 2.240546 3.681889 42 H 8.880127 4.510113 2.595046 5.983955 6.030366 43 H 7.353744 2.558719 4.512693 5.761683 5.398406 44 H 4.128033 2.311029 6.100183 3.362675 2.074790 45 H 3.458506 3.834246 6.737500 2.732533 2.040991 46 H 4.225584 4.648898 5.545417 2.588090 5.124801 47 H 3.521842 4.385688 6.632689 3.925127 5.936080 48 H 4.644711 3.483512 4.930927 3.323390 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375371 6.341145 0.000000 9 N 9.019457 11.061566 7.619272 0.000000 10 C 1.321260 1.358072 5.647912 9.746204 0.000000 11 C 2.204717 1.319584 5.592619 11.178462 2.084132 12 C 2.423553 3.593246 3.340201 9.959945 3.460160 13 C 3.273620 4.331230 2.941167 9.944821 4.230189 14 C 4.587165 5.834326 2.469413 10.024799 5.678487 15 C 5.694834 6.820098 3.160424 10.332938 6.692419 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933936 7.965156 2.304646 7.761421 7.254137 18 C 5.140741 7.267120 1.375900 6.858050 6.437789 19 C 8.085563 10.192727 6.473620 1.162818 8.901626 20 C 5.499946 7.730944 2.454549 5.391183 6.706138 21 C 6.380869 8.643394 3.723888 4.831690 7.550385 22 C 7.094441 9.343248 4.867315 3.508665 8.145978 23 C 7.033832 9.216229 5.076317 2.592560 7.976362 24 C 6.240106 8.360874 4.238349 3.511626 7.175124 25 C 5.423071 7.579044 2.857528 4.834713 6.499676 26 C 3.993685 4.247014 4.401536 11.272727 4.574381 27 C 4.331000 4.251175 5.169164 11.432372 4.625703 28 C 5.405807 4.795035 6.524593 12.744363 5.455661 29 C 6.107719 5.300744 7.194160 13.836082 6.161883 30 C 5.873913 5.293133 6.667719 13.713282 6.122785 31 C 4.886868 4.789398 5.334117 12.496528 5.381602 32 H 2.099530 2.149402 6.262763 9.416463 1.081321 33 H 3.232165 2.148167 6.087739 12.132081 3.144527 34 H 3.170856 4.892418 1.907555 8.095986 4.262606 35 H 5.080705 6.104595 3.318466 10.928647 6.122774 36 H 6.794613 8.857521 3.347900 7.720116 8.104345 37 H 6.739592 8.973683 4.064447 5.637740 7.944482 38 H 7.913286 10.150573 5.828676 3.485938 8.936263 39 H 6.520314 8.504414 4.881304 3.491962 7.321296 40 H 5.048324 7.074840 2.508211 5.652096 6.090973 41 H 4.104037 4.282640 4.916499 10.620899 4.393511 42 H 7.047726 6.010612 8.270985 14.835606 6.974894 43 H 6.678208 5.999562 7.427548 14.627652 6.913163 44 H 3.256401 3.979089 4.063099 10.900300 4.124873 45 H 2.506529 4.195760 2.736972 9.142539 3.746151 46 H 5.570236 6.812842 2.964499 9.588486 6.541283 47 H 6.602708 7.828141 3.475371 10.541070 7.667526 48 H 6.034203 6.809735 4.161718 11.278790 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952297 2.506307 1.501619 2.481513 17 C 7.150875 4.730079 4.783745 3.914677 4.694596 18 C 6.590863 4.327564 4.230881 3.663403 4.349265 19 C 10.221027 8.882978 8.861729 8.894289 9.233785 20 C 7.277397 5.294035 5.231031 4.918118 5.468128 21 C 8.253110 6.317517 6.466840 6.131350 6.768044 22 C 9.116558 7.394227 7.528692 7.325893 7.875905 23 C 9.111750 7.595109 7.563948 7.518565 7.907930 24 C 8.235305 6.768345 6.540725 6.572192 6.834901 25 C 7.275264 5.577299 5.290912 5.211966 5.527391 26 C 3.188175 2.501648 1.520204 2.534989 3.004010 27 C 3.525724 3.553686 2.528182 3.633132 3.692254 28 C 4.165966 4.686672 3.803838 4.786864 4.705521 29 C 4.505569 5.043330 4.345421 5.136837 5.146981 30 C 4.240311 4.364080 3.843954 4.426715 4.675320 31 C 3.591788 3.091886 2.557151 3.118659 3.631002 32 H 3.127989 4.446416 5.156200 6.579651 7.535394 33 H 1.080788 2.853931 3.505573 4.809977 5.814143 34 H 4.282802 2.642696 1.921562 2.497050 3.079451 35 H 4.889797 2.751742 2.170915 1.093524 2.159505 36 H 8.072147 5.684326 5.842788 4.953398 5.700150 37 H 8.499226 6.460290 6.755589 6.299392 7.056411 38 H 9.950474 8.249559 8.489064 8.260850 8.862812 39 H 8.485718 7.238760 6.889367 7.048738 7.169117 40 H 6.736998 5.109289 4.582965 4.582311 4.738357 41 H 3.799893 3.793032 2.719514 3.876427 3.841881 42 H 5.330242 6.088012 5.429666 6.191297 6.119752 43 H 4.920558 5.047144 4.693797 5.099733 5.388939 44 H 2.746483 1.091034 2.192448 2.825209 4.236734 45 H 3.313551 1.091400 2.182634 2.745144 4.180794 46 H 5.955936 4.204275 2.765979 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536007 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218074 5.720986 10.219639 6.713637 27 C 4.871668 7.220418 6.527386 10.446380 7.324444 28 C 6.132547 8.521000 7.886758 11.780869 8.709599 29 C 6.577331 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196114 7.934668 12.657111 9.049311 31 C 4.511313 6.823765 6.573833 11.418096 7.715334 32 H 6.709682 7.846609 6.941172 8.667702 6.993583 33 H 5.682923 7.575800 7.146216 11.145566 7.982350 34 H 2.442890 4.162610 3.138757 7.033589 3.729522 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893189 7.120237 6.251179 9.678276 6.859638 42 H 7.645710 10.047731 9.610018 13.848984 10.578390 43 H 6.506570 8.755397 8.635980 13.553268 9.826391 44 H 3.375470 5.095135 4.964199 9.808039 6.071050 45 H 2.547178 3.860268 3.476799 8.050805 4.410026 46 H 2.756530 4.804562 4.176134 8.526355 5.058086 47 H 2.705175 4.535854 4.423700 9.433420 5.598722 48 H 3.435112 5.728543 5.400637 10.196864 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974563 9.008736 8.963626 7.864577 6.662482 27 C 8.640944 9.537844 9.292105 8.082246 7.010792 28 C 10.027321 10.922801 10.652760 9.422824 8.377764 29 C 10.787113 11.783685 11.641018 10.465437 9.337211 30 C 10.268327 11.367645 11.388508 10.305499 9.085040 31 C 8.911246 10.036676 10.119144 9.086602 7.831772 32 H 7.742218 8.164421 7.888694 7.145797 6.668406 33 H 8.991492 9.939588 9.986773 9.087235 8.046048 34 H 5.048911 5.935815 5.782128 4.674054 3.489234 35 H 6.796926 8.063656 8.385674 7.525537 6.151840 36 H 2.940214 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973109 8.595516 7.334658 6.366740 42 H 11.866048 12.850356 12.678665 11.483596 10.378628 43 H 10.999374 12.151554 12.255785 11.218370 9.964487 44 H 7.016472 8.170926 8.492108 7.731335 6.503129 45 H 5.328553 6.429561 6.742499 6.043633 4.859918 46 H 6.422596 7.400973 7.263563 6.095615 4.868584 47 H 6.813660 7.961505 8.092918 7.108681 5.797733 48 H 7.822454 8.914985 8.895380 7.770265 6.493748 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547453 5.460632 6.260294 7.057593 7.125582 33 H 3.000161 3.427923 3.797838 3.820746 3.430395 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272181 8.295801 9.591878 10.016887 9.192555 37 H 8.274258 9.082166 10.454832 11.099892 10.456299 38 H 9.984001 10.556218 11.941816 12.773660 12.313376 39 H 8.093610 8.125637 9.411453 10.547165 10.529604 40 H 5.852838 6.089164 7.434678 8.441332 8.278031 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883203 4.933520 4.008661 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330108 3.688421 4.793550 5.499668 5.265417 47 H 4.012442 4.753061 5.687583 6.012124 5.443942 48 H 2.666549 3.209199 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888544 4.860067 0.000000 35 H 2.817954 7.099217 4.752650 3.499154 0.000000 36 H 7.822140 8.645520 8.506083 5.200997 5.216192 37 H 9.076258 8.204481 9.175972 5.577191 6.812330 38 H 10.968140 8.909809 10.780422 6.957706 8.937258 39 H 9.388507 7.201555 9.357906 4.970949 8.063244 40 H 7.082249 6.331663 7.461551 2.719904 5.603257 41 H 3.370755 5.081265 3.987892 3.169894 4.529554 42 H 3.392128 7.823601 4.583120 6.932386 6.068621 43 H 2.137027 7.935707 3.984630 6.554314 4.568290 44 H 2.780795 5.160711 2.713977 3.632725 2.584772 45 H 4.089256 4.593530 3.805505 2.543564 3.046173 46 H 4.263645 7.273948 6.122476 2.643116 3.063190 47 H 4.440393 8.506654 6.753646 3.897118 2.522328 48 H 3.087823 7.768081 5.614740 3.740203 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745216 10.012454 7.276043 5.403250 42 H 11.085199 12.184455 13.844609 11.523567 9.463387 43 H 9.702891 11.103595 13.066256 11.494740 9.198127 44 H 5.982624 7.017731 8.972888 8.257091 6.076041 45 H 4.760310 5.417550 7.242157 6.630694 4.570606 46 H 5.820744 6.868737 8.433142 6.315154 3.972583 47 H 5.435617 7.015767 8.903290 7.513975 5.114631 48 H 6.733552 8.114914 9.912821 8.025279 5.639136 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489106 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526574 6.465208 6.100840 4.761353 4.391125 47 H 4.920728 6.937290 6.025598 4.930398 4.837827 48 H 3.563346 5.200214 4.599527 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921918051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378178142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000416 -0.000003037 -0.000002091 2 9 -0.000000336 -0.000001427 -0.000000953 3 9 0.000002404 0.000002883 0.000001484 4 8 0.000000715 0.000000823 0.000000361 5 7 -0.000001772 0.000000597 0.000001074 6 7 -0.000002352 0.000001302 0.000001498 7 7 -0.000002652 0.000002278 0.000002240 8 7 0.000000446 -0.000000972 -0.000000499 9 7 -0.000000274 0.000001529 0.000001270 10 6 -0.000002780 0.000002228 0.000002258 11 6 -0.000002298 0.000001282 0.000001418 12 6 -0.000001343 -0.000000230 0.000000152 13 6 0.000000214 -0.000000171 -0.000000099 14 6 0.000000898 -0.000001165 -0.000001152 15 6 0.000002414 -0.000001042 -0.000001328 16 6 0.000000395 -0.000001669 -0.000001148 17 6 -0.000000377 -0.000002776 -0.000001810 18 6 -0.000000134 -0.000001446 -0.000001115 19 6 -0.000000328 0.000001108 0.000000794 20 6 -0.000000218 -0.000000840 -0.000000560 21 6 -0.000001016 -0.000001270 -0.000000801 22 6 -0.000001118 -0.000000661 -0.000000210 23 6 -0.000000244 0.000000394 0.000000359 24 6 0.000000554 0.000000887 0.000000438 25 6 0.000000437 0.000000298 0.000000045 26 6 0.000000636 0.000000344 0.000000103 27 6 0.000001433 0.000001411 0.000000655 28 6 0.000001761 0.000001843 0.000000781 29 6 0.000001410 0.000001126 0.000000500 30 6 0.000000760 0.000000018 -0.000000174 31 6 0.000000368 -0.000000317 -0.000000451 32 1 -0.000002993 0.000002934 0.000002851 33 1 -0.000002085 0.000000885 0.000001120 34 1 0.000000485 0.000000486 0.000000242 35 1 0.000000439 -0.000001854 -0.000001467 36 1 -0.000000906 -0.000003292 -0.000002180 37 1 -0.000001603 -0.000002165 -0.000001150 38 1 -0.000001664 -0.000001051 -0.000000315 39 1 0.000001145 0.000001742 0.000000965 40 1 0.000001203 0.000000616 0.000000187 41 1 0.000001635 0.000001959 0.000001024 42 1 0.000001745 0.000001453 0.000000627 43 1 0.000000498 -0.000000562 -0.000000501 44 1 -0.000001773 -0.000000977 -0.000000253 45 1 -0.000001717 -0.000000679 -0.000000070 46 1 0.000002809 -0.000000297 -0.000000897 47 1 0.000002822 -0.000001781 -0.000001968 48 1 0.000002773 -0.000000746 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000046 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.77D-11 DEPred=-9.58D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.88136717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09754 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80360 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86599 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.618467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785555 2.824372 3 9 0 2.437555 9.519138 0.032419 4 8 0 1.047522 8.397418 4.476814 5 7 0 1.088616 11.135374 5.110541 6 7 0 2.078645 10.843446 5.978893 7 7 0 2.756057 12.416618 4.498233 8 7 0 -0.525810 7.362374 6.471547 9 7 0 3.815705 4.289771 11.927157 10 6 0 3.051727 11.639096 5.571731 11 6 0 1.512235 12.064736 4.232924 12 6 0 -0.149024 10.399694 5.133797 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866023 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020133 4.760549 11.221764 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086655 6.433758 10.050954 22 6 0 0.860682 5.874090 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370839 8.971706 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722527 29 6 0 0.361940 10.624957 0.121477 30 6 0 -0.782143 10.938183 0.849595 31 6 0 -0.919448 10.450143 2.139859 32 1 0 4.009164 11.663282 6.073713 33 1 0 0.888008 12.447576 3.438019 34 1 0 0.883795 7.976145 5.342362 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738617 7.099966 8.970158 37 1 0 -0.983357 6.870285 10.480065 38 1 0 0.701966 5.856559 11.966867 39 1 0 3.172412 4.956750 8.560390 40 1 0 1.461718 5.952127 7.064903 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507700 10.988527 -0.889979 43 1 0 -1.569450 11.556200 0.430761 44 1 0 -0.968704 11.062312 4.851989 45 1 0 -0.299192 10.072551 6.164127 46 1 0 -0.480906 6.483537 3.640647 47 1 0 -2.257150 6.472971 3.592358 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892662 5.497197 2.810641 0.000000 6 N 5.873974 5.190200 6.102718 3.050002 1.348857 7 N 7.592662 5.337444 5.332948 4.367324 2.190175 8 N 2.554329 5.226892 7.409152 2.743292 4.323683 9 N 9.347557 12.624359 13.066383 8.946687 10.038204 10 C 7.160622 5.850439 5.962836 3.965370 2.078518 11 C 6.566327 4.031930 4.998053 3.704681 1.346617 12 C 4.052659 3.011242 5.787039 2.423316 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984950 5.901582 2.439509 3.829681 15 C 3.745290 3.807808 5.654886 2.936641 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769451 4.044555 5.262199 19 C 8.187575 11.508567 12.173126 7.912797 9.039701 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659500 10.782497 6.017753 6.920559 22 C 6.077383 9.882372 11.564399 6.897504 7.821466 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290489 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936845 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973477 27 C 6.422952 3.628575 2.350430 2.641042 3.578214 28 C 7.600883 4.085240 1.343368 4.027731 4.584557 29 C 7.841015 3.621154 2.353497 4.939728 5.067478 30 C 6.915767 2.347666 3.612191 4.791647 4.657712 31 C 5.583105 1.357314 4.071554 3.680218 3.650590 32 H 7.942149 6.924683 6.600344 4.689059 3.120254 33 H 6.760058 3.424433 4.751311 4.184295 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308066 6.518867 7.163508 38 H 6.780964 10.743012 12.603880 7.916834 8.661674 39 H 7.116277 9.699080 9.699571 5.747082 7.376928 40 H 4.908822 7.322818 7.945543 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030362 43 H 7.353756 2.558719 4.512692 5.761683 5.398402 44 H 4.128068 2.311029 6.100184 3.362675 2.074789 45 H 3.458546 3.834247 6.737499 2.732533 2.040991 46 H 4.225566 4.648896 5.545413 2.588089 5.124799 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483509 4.930929 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341136 0.000000 9 N 9.019416 11.061528 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746162 0.000000 11 C 2.204717 1.319584 5.592609 11.178428 2.084132 12 C 2.423553 3.593246 3.340188 9.959918 3.460160 13 C 3.273617 4.331232 2.941162 9.944814 4.230188 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332963 6.692419 16 C 4.670923 6.373359 1.303110 8.881513 5.928015 17 C 5.933968 7.965184 2.304645 7.761420 7.254169 18 C 5.140747 7.267126 1.375900 6.858050 6.437796 19 C 8.085526 10.192693 6.473621 1.162818 8.901588 20 C 5.499936 7.730937 2.454549 5.391183 6.706131 21 C 6.380874 8.643398 3.723887 4.831690 7.550392 22 C 7.094434 9.343242 4.867314 3.508665 8.145973 23 C 7.033801 9.216202 5.076317 2.592560 7.976332 24 C 6.240058 8.360835 4.238350 3.511626 7.175077 25 C 5.423031 7.579013 2.857529 4.834713 6.499639 26 C 3.993680 4.247013 4.401534 11.272723 4.574377 27 C 4.330993 4.251176 5.169164 11.432373 4.625698 28 C 5.405799 4.795033 6.524594 12.744365 5.455653 29 C 6.107711 5.300740 7.194160 13.836081 6.161874 30 C 5.873907 5.293127 6.667718 13.713276 6.122778 31 C 4.886863 4.789394 5.334115 12.496521 5.381597 32 H 2.099530 2.149402 6.262752 9.416416 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170844 4.892415 1.907554 8.095984 4.262599 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794654 8.857559 3.347899 7.720114 8.104387 37 H 6.739615 8.973702 4.064445 5.637740 7.944507 38 H 7.913287 10.150574 5.828675 3.485938 8.936267 39 H 6.520249 8.504358 4.881305 3.491963 7.321229 40 H 5.048269 7.074797 2.508214 5.652096 6.090920 41 H 4.104029 4.282644 4.916499 10.620903 4.393507 42 H 7.047718 6.010606 8.270985 14.835606 6.974884 43 H 6.678202 5.999555 7.427547 14.627645 6.913155 44 H 3.256401 3.979087 4.063086 10.900270 4.124872 45 H 2.506531 4.195759 2.736955 9.142507 3.746152 46 H 5.570233 6.812843 2.964517 9.588520 6.541281 47 H 6.602706 7.828142 3.475386 10.541100 7.667525 48 H 6.034200 6.809736 4.161730 11.278817 6.882260 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952302 2.506309 1.501619 2.481513 17 C 7.150900 4.730101 4.783755 3.914677 4.694586 18 C 6.590867 4.327565 4.230883 3.663404 4.349269 19 C 10.220997 8.882953 8.861722 8.894292 9.233808 20 C 7.277389 5.294025 5.231029 4.918120 5.468140 21 C 8.253110 6.317513 6.466841 6.131351 6.768052 22 C 9.116550 7.394216 7.528691 7.325894 7.875918 23 C 9.111726 7.595087 7.563943 7.518568 7.907951 24 C 8.235270 6.768316 6.540715 6.572196 6.834927 25 C 7.275236 5.577274 5.290903 5.211970 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505568 5.043330 4.345421 5.136837 5.146980 30 C 4.240308 4.364080 3.843954 4.426716 4.675319 31 C 3.591785 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156198 6.579649 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282800 2.642689 1.921561 2.497052 3.079459 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684353 5.842800 4.953398 5.700137 37 H 8.499239 6.460296 6.755595 6.299391 7.056412 38 H 9.950471 8.249552 8.489065 8.260851 8.862823 39 H 8.485671 7.238723 6.889354 7.048743 7.169148 40 H 6.736961 5.109257 4.582952 4.582316 4.738386 41 H 3.799900 3.793032 2.719514 3.876426 3.841880 42 H 5.330240 6.088012 5.429666 6.191297 6.119751 43 H 4.920553 5.047144 4.693797 5.099734 5.388938 44 H 2.746480 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955937 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709687 7.846643 6.941180 8.667660 6.993576 33 H 5.682927 7.575821 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024119 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678280 6.859642 42 H 7.645712 10.047737 9.610021 13.848984 10.578391 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375473 5.095155 4.964198 9.808010 6.071038 45 H 2.547183 3.860295 3.476800 8.050775 4.410013 46 H 2.756531 4.804554 4.176143 8.526388 5.058105 47 H 2.705172 4.535835 4.423702 9.433448 5.598735 48 H 3.435112 5.728534 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963623 7.864571 6.662477 27 C 8.640951 9.537849 9.292107 8.082243 7.010790 28 C 10.027327 10.922807 10.652762 9.422823 8.377762 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268327 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742228 8.164419 7.888662 7.145744 6.668365 33 H 8.991490 9.939578 9.986751 9.087206 8.046024 34 H 5.048917 5.935820 5.782126 4.674046 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192454 8.973118 8.595520 7.334657 6.366738 42 H 11.866052 12.850359 12.678666 11.483593 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016464 8.170911 8.492084 7.731305 6.503105 45 H 5.328547 6.429546 6.742472 6.043598 4.859887 46 H 6.422611 7.400994 7.263593 6.095650 4.868615 47 H 6.813666 7.961518 8.092942 7.108713 5.797762 48 H 7.822462 8.914999 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547447 5.460624 6.260284 7.057582 7.125573 33 H 3.000166 3.427932 3.797847 3.820751 3.430395 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082175 10.454841 11.099897 10.456301 38 H 9.984004 10.556226 11.941823 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547159 10.529597 40 H 5.852830 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933521 4.008661 45 H 3.452445 4.467316 5.684739 6.103758 5.406182 46 H 3.330105 3.688417 4.793546 5.499664 5.265414 47 H 4.012442 4.753061 5.687583 6.012124 5.443943 48 H 2.666549 3.209201 3.973683 4.293692 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421692 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888536 4.860066 0.000000 35 H 2.817956 7.099215 4.752648 3.499155 0.000000 36 H 7.822151 8.645565 8.506110 5.201006 5.216192 37 H 9.076260 8.204512 9.175979 5.577201 6.812324 38 H 10.968139 8.909818 10.780416 6.957712 8.937253 39 H 9.388498 7.201478 9.357867 4.970937 8.063245 40 H 7.082242 6.331605 7.461521 2.719887 5.603261 41 H 3.370755 5.081258 3.987904 3.169895 4.529554 42 H 3.392128 7.823589 4.583124 6.932386 6.068623 43 H 2.137027 7.935698 3.984626 6.554315 4.568293 44 H 2.780795 5.160711 2.713972 3.632719 2.584771 45 H 4.089257 4.593531 3.805503 2.543556 3.046173 46 H 4.263642 7.273946 6.122478 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087821 7.768079 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745228 10.012465 7.276037 5.403241 42 H 11.085206 12.184460 13.844614 11.523563 9.463383 43 H 9.702901 11.103595 13.066253 11.494732 9.198122 44 H 5.982650 7.017731 8.972876 8.257056 6.076013 45 H 4.760344 5.417556 7.242147 6.630651 4.570568 46 H 5.820733 6.868745 8.433162 6.315194 3.972620 47 H 5.435593 7.015762 8.903299 7.514015 5.114668 48 H 6.733540 8.114915 9.912833 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930398 4.837828 48 H 3.563348 5.200213 4.599525 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920982888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377243122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2843 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000260 -0.000003043 -0.000002128 2 9 -0.000000320 -0.000001450 -0.000000938 3 9 0.000002423 0.000002889 0.000001460 4 8 0.000000669 0.000000746 0.000000461 5 7 -0.000002152 0.000000794 0.000000936 6 7 -0.000002155 0.000001436 0.000001511 7 7 -0.000002679 0.000002225 0.000002244 8 7 0.000000267 -0.000000917 -0.000000834 9 7 -0.000000348 0.000001595 0.000001186 10 6 -0.000002591 0.000002205 0.000002361 11 6 -0.000002237 0.000001180 0.000001454 12 6 -0.000001445 -0.000000427 0.000000067 13 6 0.000000277 0.000000024 -0.000000110 14 6 0.000000805 -0.000001268 -0.000001053 15 6 0.000002455 -0.000000987 -0.000001312 16 6 0.000000396 -0.000001594 -0.000001282 17 6 -0.000000535 -0.000002592 -0.000001725 18 6 -0.000000108 -0.000001532 -0.000001081 19 6 -0.000000316 0.000001031 0.000000832 20 6 -0.000000174 -0.000000858 -0.000000574 21 6 -0.000000984 -0.000001326 -0.000000669 22 6 -0.000000991 -0.000000696 -0.000000237 23 6 -0.000000284 0.000000436 0.000000379 24 6 0.000000499 0.000000898 0.000000495 25 6 0.000000607 0.000000247 0.000000062 26 6 0.000000724 0.000000269 0.000000032 27 6 0.000001340 0.000001440 0.000000696 28 6 0.000001713 0.000001799 0.000000936 29 6 0.000001483 0.000001118 0.000000417 30 6 0.000000751 0.000000024 -0.000000197 31 6 0.000000394 -0.000000410 -0.000000273 32 1 -0.000002990 0.000002973 0.000002852 33 1 -0.000002060 0.000000886 0.000001167 34 1 0.000000574 0.000000501 0.000000160 35 1 0.000000441 -0.000001889 -0.000001468 36 1 -0.000000921 -0.000003312 -0.000002119 37 1 -0.000001633 -0.000002138 -0.000001115 38 1 -0.000001665 -0.000001039 -0.000000347 39 1 0.000001124 0.000001729 0.000000971 40 1 0.000001186 0.000000605 0.000000153 41 1 0.000001602 0.000002014 0.000001017 42 1 0.000001738 0.000001466 0.000000614 43 1 0.000000449 -0.000000539 -0.000000522 44 1 -0.000001740 -0.000000962 -0.000000255 45 1 -0.000001717 -0.000000670 -0.000000087 46 1 0.000002778 -0.000000303 -0.000000924 47 1 0.000002826 -0.000001800 -0.000001982 48 1 0.000002785 -0.000000780 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 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 0.000000031 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= 2.14D-11 DEPred=-9.62D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.29863361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02996 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.058662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996292 7.972911 6.691893 2 9 0 -2.042502 10.785546 2.824364 3 9 0 2.437563 9.519137 0.032424 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088605 11.135386 5.110541 6 7 0 2.078630 10.843467 5.978901 7 7 0 2.756047 12.416630 4.498234 8 7 0 -0.525809 7.362372 6.471547 9 7 0 3.815697 4.289736 11.927144 10 6 0 3.051712 11.639116 5.571739 11 6 0 1.512228 12.064743 4.232921 12 6 0 -0.149032 10.399701 5.133793 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387737 8.311799 4.361174 15 6 0 -1.367142 7.088604 3.437487 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201012 7.294498 8.052837 18 6 0 -0.885713 7.039719 7.759749 19 6 0 3.020127 4.760522 11.221754 20 6 0 0.115654 6.462882 8.663408 21 6 0 -0.086647 6.433764 10.050955 22 6 0 0.860688 5.874088 10.893468 23 6 0 2.039613 5.337480 10.355799 24 6 0 2.257453 5.370816 8.971699 25 6 0 1.301093 5.929636 8.137429 26 6 0 0.045828 9.650211 2.755026 27 6 0 1.187293 9.343379 2.014962 28 6 0 1.327453 9.829055 0.722529 29 6 0 0.361942 10.624947 0.121474 30 6 0 -0.782144 10.938171 0.849588 31 6 0 -0.919449 10.450135 2.139854 32 1 0 4.009146 11.663309 6.073727 33 1 0 0.888004 12.447576 3.438008 34 1 0 0.883797 7.976151 5.342367 35 1 0 -2.247596 8.940680 4.114301 36 1 0 -2.738605 7.100005 8.970172 37 1 0 -0.983341 6.870301 10.480070 38 1 0 0.701977 5.856560 11.966866 39 1 0 3.172397 4.956716 8.560379 40 1 0 1.461706 5.952109 7.064898 41 1 0 1.964094 8.734177 2.460252 42 1 0 0.507702 10.988514 -0.889984 43 1 0 -1.569453 11.556183 0.430750 44 1 0 -0.968714 11.062315 4.851980 45 1 0 -0.299203 10.072561 6.164124 46 1 0 -0.480892 6.483536 3.640659 47 1 0 -2.257136 6.472962 3.592363 48 1 0 -1.339860 7.401344 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892663 5.497201 2.810641 0.000000 6 N 5.873950 5.190201 6.102727 3.050004 1.348857 7 N 7.592640 5.337448 5.332950 4.367320 2.190175 8 N 2.554329 5.226894 7.409151 2.743294 4.323691 9 N 9.347558 12.624367 13.066379 8.946688 10.038228 10 C 7.160598 5.850442 5.962844 3.965369 2.078519 11 C 6.566307 4.031933 4.998052 3.704677 1.346617 12 C 4.052639 3.011241 5.787040 2.423316 1.439971 13 C 4.016563 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745302 3.807809 5.654885 2.936640 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955537 5.850736 18 C 2.542776 6.302968 8.769448 4.044552 5.262197 19 C 8.187575 11.508574 12.173123 7.912799 9.039723 20 C 3.981365 7.578752 9.445943 4.705143 5.949940 21 C 4.703011 8.659503 10.782492 6.017749 6.920561 22 C 6.077384 9.882377 11.564394 6.897501 7.821474 23 C 6.762400 10.152221 11.145254 6.701486 7.876094 24 C 6.290489 9.251953 9.856553 5.552318 7.035980 25 C 4.973134 7.936507 8.936845 4.422030 6.025532 26 C 5.250406 2.378007 3.626311 2.353176 2.973479 27 C 6.422947 3.628575 2.350430 2.641042 3.578217 28 C 7.600878 4.085240 1.343368 4.027731 4.584561 29 C 7.841010 3.621154 2.353497 4.939728 5.067482 30 C 6.915760 2.347666 3.612191 4.791646 4.657715 31 C 5.583097 1.357314 4.071554 3.680218 3.650593 32 H 7.942124 6.924686 6.600355 4.689059 3.120255 33 H 6.760041 3.424437 4.751304 4.184289 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174343 35 H 2.853262 2.260427 6.240757 3.359221 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769682 37 H 4.429222 8.663763 11.308060 6.518860 7.163501 38 H 6.780964 10.743016 12.603874 7.916830 8.661678 39 H 7.116277 9.699088 9.699572 5.747089 7.376960 40 H 4.908821 7.322822 7.945545 3.584589 5.552034 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880129 4.510113 2.595046 5.983955 6.030366 43 H 7.353748 2.558719 4.512693 5.761683 5.398405 44 H 4.128047 2.311028 6.100183 3.362675 2.074789 45 H 3.458520 3.834245 6.737500 2.732534 2.040991 46 H 4.225577 4.648897 5.545414 2.588090 5.124800 47 H 3.521830 4.385688 6.632687 3.925127 5.936079 48 H 4.644704 3.483511 4.930926 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375366 6.341141 0.000000 9 N 9.019444 11.061553 7.619272 0.000000 10 C 1.321260 1.358072 5.647907 9.746190 0.000000 11 C 2.204717 1.319584 5.592615 11.178451 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331231 2.941165 9.944820 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678487 15 C 5.694833 6.820098 3.160429 10.332946 6.692419 16 C 4.670919 6.373355 1.303110 8.881513 5.928011 17 C 5.933947 7.965166 2.304646 7.761420 7.254148 18 C 5.140743 7.267122 1.375900 6.858050 6.437791 19 C 8.085551 10.192715 6.473620 1.162818 8.901613 20 C 5.499942 7.730941 2.454549 5.391183 6.706135 21 C 6.380872 8.643396 3.723888 4.831690 7.550388 22 C 7.094440 9.343246 4.867315 3.508665 8.145977 23 C 7.033822 9.216220 5.076317 2.592560 7.976352 24 C 6.240089 8.360859 4.238349 3.511626 7.175107 25 C 5.423056 7.579032 2.857528 4.834713 6.499661 26 C 3.993684 4.247015 4.401535 11.272726 4.574380 27 C 4.331000 4.251176 5.169164 11.432373 4.625703 28 C 5.405807 4.795037 6.524593 12.744364 5.455661 29 C 6.107718 5.300745 7.194159 13.836082 6.161883 30 C 5.873912 5.293133 6.667718 13.713281 6.122785 31 C 4.886867 4.789398 5.334116 12.496526 5.381602 32 H 2.099530 2.149402 6.262758 9.416447 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170851 4.892415 1.907554 8.095986 4.262602 35 H 5.080705 6.104594 3.318466 10.928647 6.122773 36 H 6.794627 8.857535 3.347899 7.720115 8.104360 37 H 6.739601 8.973691 4.064447 5.637740 7.944492 38 H 7.913288 10.150575 5.828676 3.485938 8.936266 39 H 6.520291 8.504392 4.881304 3.491962 7.321271 40 H 5.048303 7.074822 2.508212 5.652096 6.090952 41 H 4.104036 4.282642 4.916498 10.620901 4.393511 42 H 7.047726 6.010613 8.270985 14.835606 6.974893 43 H 6.678207 5.999562 7.427548 14.627650 6.913163 44 H 3.256401 3.979088 4.063095 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570235 6.812841 2.964505 9.588497 6.541282 47 H 6.602707 7.828141 3.475376 10.541080 7.667525 48 H 6.034202 6.809735 4.161722 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730087 4.783749 3.914677 4.694592 18 C 6.590865 4.327565 4.230882 3.663404 4.349266 19 C 10.221018 8.882971 8.861727 8.894290 9.233792 20 C 7.277395 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317518 6.466841 6.131350 6.768046 22 C 9.116557 7.394225 7.528693 7.325893 7.875908 23 C 9.111742 7.595103 7.563947 7.518566 7.907937 24 C 8.235292 6.768336 6.540722 6.572194 6.834910 25 C 7.275253 5.577291 5.290909 5.211968 5.527399 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505570 5.043330 4.345421 5.136836 5.146980 30 C 4.240312 4.364080 3.843954 4.426715 4.675319 31 C 3.591788 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579650 7.535394 33 H 1.080788 2.853931 3.505574 4.809977 5.814144 34 H 4.282800 2.642694 1.921562 2.497051 3.079454 35 H 4.889797 2.751741 2.170915 1.093524 2.159505 36 H 8.072160 5.684337 5.842792 4.953398 5.700144 37 H 8.499233 6.460294 6.755592 6.299392 7.056411 38 H 9.950475 8.249559 8.489065 8.260850 8.862815 39 H 8.485701 7.238748 6.889363 7.048739 7.169128 40 H 6.736983 5.109278 4.582960 4.582313 4.738367 41 H 3.799896 3.793032 2.719514 3.876426 3.841879 42 H 5.330243 6.088012 5.429666 6.191296 6.119750 43 H 4.920558 5.047144 4.693797 5.099733 5.388938 44 H 2.746482 1.091034 2.192448 2.825209 4.236734 45 H 3.313551 1.091400 2.182634 2.745144 4.180795 46 H 5.955935 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219638 6.713637 27 C 4.871668 7.220420 6.527387 10.446381 7.324445 28 C 6.132547 8.521001 7.886759 11.780870 8.709600 29 C 6.577331 8.975921 8.529581 12.832523 9.505161 30 C 5.863232 8.196117 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709683 7.846620 6.941174 8.667687 6.993580 33 H 5.682925 7.575809 7.146218 11.145557 7.982348 34 H 2.442891 4.162613 3.138759 7.033589 3.729523 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678278 6.859639 42 H 7.645710 10.047733 9.610019 13.848984 10.578390 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375472 5.095144 4.964200 9.808031 6.071047 45 H 2.547180 3.860278 3.476800 8.050797 4.410023 46 H 2.756531 4.804559 4.176136 8.526366 5.058092 47 H 2.705174 4.535846 4.423700 9.433428 5.598726 48 H 3.435112 5.728539 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662480 27 C 8.640947 9.537846 9.292106 8.082245 7.010791 28 C 10.027324 10.922804 10.652761 9.422823 8.377763 29 C 10.787115 11.783687 11.641018 10.465435 9.337210 30 C 10.268327 11.367645 11.388507 10.305497 9.085038 31 C 8.911246 10.036675 10.119142 9.086599 7.831770 32 H 7.742222 8.164421 7.888682 7.145777 6.668390 33 H 8.991493 9.939586 9.986766 9.087224 8.046039 34 H 5.048913 5.935818 5.782128 4.674051 3.489231 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595517 7.334657 6.366739 42 H 11.866050 12.850358 12.678666 11.483594 10.378627 43 H 10.999374 12.151554 12.255783 11.218368 9.964485 44 H 7.016471 8.170923 8.492102 7.731325 6.503122 45 H 5.328553 6.429558 6.742491 6.043622 4.859908 46 H 6.422601 7.400979 7.263573 6.095627 4.868594 47 H 6.813661 7.961508 8.092925 7.108692 5.797743 48 H 7.822456 8.914990 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460631 6.260294 7.057592 7.125581 33 H 3.000163 3.427926 3.797841 3.820749 3.430396 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274261 9.082170 10.454836 11.099895 10.456300 38 H 9.984003 10.556222 11.941819 12.773662 12.313376 39 H 8.093606 8.125634 9.411451 10.547162 10.529601 40 H 5.852834 6.089160 7.434675 8.441330 8.278029 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933520 4.008661 45 H 3.452445 4.467317 5.684739 6.103758 5.406182 46 H 3.330107 3.688419 4.793547 5.499666 5.265416 47 H 4.012442 4.753060 5.687581 6.012123 5.443942 48 H 2.666549 3.209199 3.973681 4.293691 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888540 4.860066 0.000000 35 H 2.817955 7.099217 4.752650 3.499155 0.000000 36 H 7.822144 8.645536 8.506095 5.201000 5.216192 37 H 9.076259 8.204493 9.175977 5.577195 6.812328 38 H 10.968141 8.909813 10.780422 6.957709 8.937256 39 H 9.388504 7.201526 9.357891 4.970944 8.063244 40 H 7.082245 6.331640 7.461538 2.719897 5.603258 41 H 3.370755 5.081265 3.987895 3.169895 4.529553 42 H 3.392128 7.823600 4.583122 6.932386 6.068621 43 H 2.137027 7.935706 3.984630 6.554315 4.568291 44 H 2.780794 5.160711 2.713975 3.632724 2.584772 45 H 4.089256 4.593530 3.805504 2.543562 3.046172 46 H 4.263643 7.273947 6.122476 2.643120 3.063190 47 H 4.440393 8.506653 6.753646 3.897121 2.522329 48 H 3.087822 7.768081 5.614740 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276041 5.403246 42 H 11.085201 12.184458 13.844612 11.523565 9.463385 43 H 9.702895 11.103596 13.066256 11.494737 9.198124 44 H 5.982635 7.017734 8.972886 8.257080 6.076031 45 H 4.760323 5.417555 7.242157 6.630680 4.570593 46 H 5.820739 6.868739 8.433148 6.315168 3.972596 47 H 5.435607 7.015764 8.903292 7.513988 5.114644 48 H 6.733547 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526571 6.465205 6.100838 4.761353 4.391125 47 H 4.920727 6.937288 6.025598 4.930398 4.837827 48 H 3.563345 5.200212 4.599526 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921216718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377476887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000019 0.000008 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000343 -0.000003054 -0.000002090 2 9 -0.000000320 -0.000001435 -0.000000966 3 9 0.000002416 0.000002881 0.000001474 4 8 0.000000699 0.000000830 0.000000367 5 7 -0.000001840 0.000000642 0.000001058 6 7 -0.000002306 0.000001302 0.000001521 7 7 -0.000002670 0.000002275 0.000002242 8 7 0.000000416 -0.000000952 -0.000000633 9 7 -0.000000292 0.000001548 0.000001252 10 6 -0.000002777 0.000002224 0.000002244 11 6 -0.000002241 0.000001272 0.000001425 12 6 -0.000001355 -0.000000295 0.000000130 13 6 0.000000236 -0.000000119 -0.000000098 14 6 0.000000855 -0.000001197 -0.000001120 15 6 0.000002416 -0.000001021 -0.000001314 16 6 0.000000371 -0.000001640 -0.000001224 17 6 -0.000000487 -0.000002730 -0.000001783 18 6 -0.000000150 -0.000001454 -0.000001085 19 6 -0.000000471 0.000001177 0.000000669 20 6 -0.000000216 -0.000000841 -0.000000539 21 6 -0.000000997 -0.000001307 -0.000000676 22 6 -0.000000973 -0.000000727 -0.000000262 23 6 -0.000000199 0.000000372 0.000000413 24 6 0.000000551 0.000000869 0.000000603 25 6 0.000000563 0.000000252 0.000000048 26 6 0.000000635 0.000000349 0.000000097 27 6 0.000001429 0.000001410 0.000000651 28 6 0.000001758 0.000001838 0.000000793 29 6 0.000001401 0.000001132 0.000000493 30 6 0.000000757 0.000000012 -0.000000164 31 6 0.000000360 -0.000000311 -0.000000437 32 1 -0.000003001 0.000002939 0.000002845 33 1 -0.000002087 0.000000890 0.000001128 34 1 0.000000491 0.000000487 0.000000242 35 1 0.000000456 -0.000001871 -0.000001462 36 1 -0.000000911 -0.000003297 -0.000002165 37 1 -0.000001619 -0.000002154 -0.000001145 38 1 -0.000001679 -0.000001037 -0.000000359 39 1 0.000001110 0.000001761 0.000000959 40 1 0.000001197 0.000000620 0.000000140 41 1 0.000001638 0.000001961 0.000001030 42 1 0.000001746 0.000001456 0.000000626 43 1 0.000000499 -0.000000562 -0.000000499 44 1 -0.000001760 -0.000000979 -0.000000254 45 1 -0.000001719 -0.000000679 -0.000000054 46 1 0.000002808 -0.000000304 -0.000000903 47 1 0.000002829 -0.000001779 -0.000001972 48 1 0.000002775 -0.000000751 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000037 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= 5.64D-11 DEPred=-4.06D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.16641962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 -0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 -0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02996 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.932384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972874 6.691880 2 9 0 -2.042497 10.785560 2.824376 3 9 0 2.437552 9.519135 0.032416 4 8 0 1.047521 8.397416 4.476812 5 7 0 1.088619 11.135371 5.110541 6 7 0 2.078650 10.843440 5.978891 7 7 0 2.756061 12.416615 4.498233 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815706 4.289782 11.927160 10 6 0 3.051732 11.639090 5.571728 11 6 0 1.512238 12.064735 4.232926 12 6 0 -0.149021 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311802 4.361174 15 6 0 -1.367158 7.088611 3.437479 16 6 0 -1.515319 7.866022 5.789412 17 6 0 -2.201024 7.294462 8.052824 18 6 0 -0.885718 7.039707 7.759744 19 6 0 3.020134 4.760557 11.221767 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086659 6.433755 10.050953 22 6 0 0.860679 5.874089 10.893470 23 6 0 2.039616 5.337503 10.355807 24 6 0 2.257465 5.370848 8.971709 25 6 0 1.301102 5.929656 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829057 0.722526 29 6 0 0.361939 10.624959 0.121478 30 6 0 -0.782143 10.938186 0.849597 31 6 0 -0.919448 10.450145 2.139861 32 1 0 4.009170 11.663273 6.073708 33 1 0 0.888009 12.447577 3.438022 34 1 0 0.883795 7.976143 5.342361 35 1 0 -2.247598 8.940689 4.114307 36 1 0 -2.738621 7.099954 8.970154 37 1 0 -0.983363 6.870277 10.480063 38 1 0 0.701961 5.856555 11.966867 39 1 0 3.172418 4.956764 8.560394 40 1 0 1.461723 5.952136 7.064905 41 1 0 1.964085 8.734167 2.460242 42 1 0 0.507698 10.988529 -0.889979 43 1 0 -1.569449 11.556206 0.430765 44 1 0 -0.968701 11.062312 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480910 6.483538 3.640645 47 1 0 -2.257154 6.472973 3.592356 48 1 0 -1.339879 7.401357 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402650 3.892660 5.497198 2.810641 0.000000 6 N 5.873982 5.190199 6.102717 3.050001 1.348857 7 N 7.592669 5.337442 5.332949 4.367325 2.190175 8 N 2.554329 5.226891 7.409152 2.743292 4.323681 9 N 9.347557 12.624356 13.066384 8.946686 10.038197 10 C 7.160630 5.850438 5.962835 3.965369 2.078518 11 C 6.566334 4.031928 4.998056 3.704683 1.346617 12 C 4.052665 3.011241 5.787040 2.423316 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745286 3.807809 5.654884 2.936641 5.020582 16 C 1.737581 4.194408 7.176417 2.928045 4.234384 17 C 1.716066 6.288845 9.528510 4.955545 5.850758 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187575 11.508564 12.173127 7.912797 9.039695 20 C 3.981365 7.578749 9.445947 4.705144 5.949931 21 C 4.703010 8.659499 10.782499 6.017755 6.920560 22 C 6.077383 9.882371 11.564401 6.897506 7.821465 23 C 6.762399 10.152213 11.145259 6.701485 7.876071 24 C 6.290490 9.251945 9.856555 5.552312 7.035947 25 C 4.973135 7.936501 8.936845 4.422024 6.025505 26 C 5.250414 2.378007 3.626311 2.353176 2.973477 27 C 6.422953 3.628575 2.350430 2.641042 3.578214 28 C 7.600883 4.085240 1.343368 4.027731 4.584558 29 C 7.841016 3.621154 2.353497 4.939728 5.067478 30 C 6.915769 2.347666 3.612191 4.791647 4.657711 31 C 5.583107 1.357314 4.071554 3.680218 3.650590 32 H 7.942157 6.924681 6.600342 4.689058 3.120254 33 H 6.760063 3.424431 4.751316 4.184297 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174337 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607938 6.017342 6.769710 37 H 4.429220 8.663761 11.308070 6.518870 7.163512 38 H 6.780963 10.743010 12.603883 7.916837 8.661674 39 H 7.116278 9.699077 9.699570 5.747078 7.376916 40 H 4.908823 7.322816 7.945541 3.584575 5.551997 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030362 43 H 7.353758 2.558719 4.512692 5.761683 5.398401 44 H 4.128074 2.311029 6.100185 3.362675 2.074789 45 H 3.458554 3.834247 6.737500 2.732533 2.040992 46 H 4.225562 4.648897 5.545411 2.588089 5.124799 47 H 3.521803 4.385690 6.632687 3.925127 5.936079 48 H 4.644689 3.483510 4.930927 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375356 6.341134 0.000000 9 N 9.019408 11.061520 7.619272 0.000000 10 C 1.321260 1.358072 5.647900 9.746154 0.000000 11 C 2.204717 1.319584 5.592607 11.178422 2.084132 12 C 2.423553 3.593246 3.340186 9.959912 3.460160 13 C 3.273616 4.331232 2.941161 9.944812 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820099 3.160440 10.332967 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928017 17 C 5.933975 7.965190 2.304645 7.761419 7.254176 18 C 5.140749 7.267128 1.375900 6.858049 6.437798 19 C 8.085518 10.192686 6.473620 1.162818 8.901581 20 C 5.499935 7.730936 2.454549 5.391183 6.706130 21 C 6.380876 8.643401 3.723887 4.831690 7.550395 22 C 7.094434 9.343242 4.867314 3.508665 8.145973 23 C 7.033795 9.216197 5.076317 2.592560 7.976327 24 C 6.240048 8.360826 4.238350 3.511625 7.175067 25 C 5.423022 7.579006 2.857529 4.834713 6.499630 26 C 3.993678 4.247013 4.401533 11.272722 4.574375 27 C 4.330991 4.251176 5.169164 11.432373 4.625697 28 C 5.405798 4.795034 6.524594 12.744365 5.455652 29 C 6.107710 5.300739 7.194160 13.836080 6.161873 30 C 5.873905 5.293125 6.667717 13.713275 6.122776 31 C 4.886862 4.789392 5.334115 12.496519 5.381595 32 H 2.099530 2.149402 6.262751 9.416407 1.081321 33 H 3.232166 2.148167 6.087728 12.132045 3.144527 34 H 3.170842 4.892414 1.907554 8.095983 4.262597 35 H 5.080704 6.104593 3.318464 10.928644 6.122772 36 H 6.794663 8.857567 3.347899 7.720114 8.104396 37 H 6.739622 8.973709 4.064445 5.637740 7.944515 38 H 7.913289 10.150576 5.828675 3.485938 8.936270 39 H 6.520234 8.504345 4.881305 3.491962 7.321214 40 H 5.048256 7.074786 2.508214 5.652096 6.090907 41 H 4.104028 4.282645 4.916499 10.620904 4.393506 42 H 7.047716 6.010606 8.270985 14.835605 6.974883 43 H 6.678201 5.999553 7.427547 14.627643 6.913153 44 H 3.256402 3.979086 4.063083 10.900263 4.124872 45 H 2.506532 4.195760 2.736952 9.142499 3.746152 46 H 5.570232 6.812843 2.964521 9.588525 6.541281 47 H 6.602706 7.828142 3.475389 10.541106 7.667525 48 H 6.034199 6.809736 4.161732 11.278821 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150905 4.730105 4.783757 3.914677 4.694584 18 C 6.590868 4.327565 4.230884 3.663405 4.349270 19 C 10.220991 8.882947 8.861721 8.894292 9.233812 20 C 7.277388 5.294022 5.231029 4.918120 5.468143 21 C 8.253112 6.317513 6.466842 6.131351 6.768054 22 C 9.116549 7.394214 7.528692 7.325895 7.875920 23 C 9.111721 7.595083 7.563941 7.518568 7.907955 24 C 8.235262 6.768309 6.540713 6.572197 6.834932 25 C 7.275229 5.577268 5.290901 5.211971 5.527419 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686672 3.803839 4.786863 4.705519 29 C 4.505569 5.043330 4.345421 5.136837 5.146979 30 C 4.240308 4.364080 3.843954 4.426716 4.675319 31 C 3.591784 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809978 5.814146 34 H 4.282799 2.642688 1.921561 2.497053 3.079461 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072186 5.684359 5.842802 4.953398 5.700134 37 H 8.499244 6.460298 6.755597 6.299391 7.056412 38 H 9.950471 8.249551 8.489066 8.260851 8.862825 39 H 8.485660 7.238715 6.889350 7.048743 7.169154 40 H 6.736952 5.109250 4.582948 4.582317 4.738392 41 H 3.799902 3.793033 2.719514 3.876425 3.841878 42 H 5.330241 6.088012 5.429666 6.191297 6.119750 43 H 4.920552 5.047144 4.693797 5.099734 5.388938 44 H 2.746480 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527389 10.446381 7.324447 28 C 6.132548 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511316 6.823775 6.573835 11.418087 7.715332 32 H 6.709688 7.846651 6.941182 8.667652 6.993576 33 H 5.682928 7.575825 7.146219 11.145533 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729524 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670263 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047738 9.610021 13.848983 10.578391 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375473 5.095159 4.964198 9.808004 6.071035 45 H 2.547184 3.860300 3.476800 8.050768 4.410010 46 H 2.756531 4.804553 4.176144 8.526393 5.058108 47 H 2.705172 4.535832 4.423703 9.433453 5.598738 48 H 3.435112 5.728533 5.400643 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640952 9.537851 9.292107 8.082242 7.010789 28 C 10.027329 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641017 10.465433 9.337208 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742232 8.164420 7.888656 7.145733 6.668356 33 H 8.991490 9.939577 9.986747 9.087199 8.046019 34 H 5.048919 5.935821 5.782126 4.674045 3.489225 35 H 6.796922 8.063651 8.385671 7.525537 6.151840 36 H 2.940213 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595521 7.334656 6.366737 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151550 12.255778 11.218362 9.964481 44 H 7.016462 8.170909 8.492079 7.731299 6.503099 45 H 5.328546 6.429544 6.742466 6.043590 4.859880 46 H 6.422614 7.400998 7.263598 6.095656 4.868621 47 H 6.813667 7.961520 8.092947 7.108720 5.797768 48 H 7.822464 8.915002 8.895406 7.770297 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547445 5.460622 6.260282 7.057580 7.125571 33 H 3.000167 3.427936 3.797851 3.820753 3.430395 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295809 9.591886 10.016896 9.192566 37 H 8.274266 9.082178 10.454843 11.099899 10.456302 38 H 9.984005 10.556228 11.941825 12.773665 12.313376 39 H 8.093598 8.125629 9.411447 10.547158 10.529594 40 H 5.852827 6.089154 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467317 5.684739 6.103758 5.406183 46 H 3.330105 3.688416 4.793544 5.499663 5.265413 47 H 4.012442 4.753059 5.687582 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888534 4.860066 0.000000 35 H 2.817956 7.099215 4.752647 3.499155 0.000000 36 H 7.822153 8.645575 8.506116 5.201008 5.216192 37 H 9.076261 8.204521 9.175983 5.577204 6.812323 38 H 10.968139 8.909822 10.780416 6.957714 8.937252 39 H 9.388495 7.201461 9.357858 4.970933 8.063245 40 H 7.082240 6.331592 7.461514 2.719883 5.603261 41 H 3.370755 5.081257 3.987908 3.169896 4.529553 42 H 3.392128 7.823587 4.583126 6.932386 6.068622 43 H 2.137027 7.935695 3.984626 6.554315 4.568293 44 H 2.780796 5.160711 2.713971 3.632718 2.584771 45 H 4.089257 4.593532 3.805503 2.543554 3.046173 46 H 4.263642 7.273944 6.122480 2.643129 3.063190 47 H 4.440394 8.506652 6.753648 3.897127 2.522329 48 H 3.087822 7.768078 5.614743 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745231 10.012468 7.276036 5.403239 42 H 11.085207 12.184462 13.844615 11.523561 9.463382 43 H 9.702902 11.103595 13.066253 11.494730 9.198121 44 H 5.982655 7.017732 8.972874 8.257047 6.076006 45 H 4.760350 5.417558 7.242146 6.630641 4.570559 46 H 5.820730 6.868746 8.433165 6.315202 3.972627 47 H 5.435589 7.015761 8.903300 7.514023 5.114676 48 H 6.733538 8.114915 9.912835 8.025317 5.639170 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489106 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526568 6.465202 6.100836 4.761352 4.391126 47 H 4.920726 6.937289 6.025600 4.930398 4.837828 48 H 3.563347 5.200212 4.599525 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921035099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377295365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2965 936. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2917 2801. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000197 -0.000003050 -0.000002132 2 9 -0.000000297 -0.000001460 -0.000000951 3 9 0.000002426 0.000002890 0.000001457 4 8 0.000000689 0.000000763 0.000000434 5 7 -0.000002137 0.000000804 0.000000941 6 7 -0.000002184 0.000001423 0.000001516 7 7 -0.000002700 0.000002188 0.000002267 8 7 0.000000317 -0.000000913 -0.000000916 9 7 -0.000000368 0.000001608 0.000001169 10 6 -0.000002585 0.000002250 0.000002323 11 6 -0.000002210 0.000001181 0.000001468 12 6 -0.000001384 -0.000000408 0.000000052 13 6 0.000000235 -0.000000022 -0.000000136 14 6 0.000000781 -0.000001260 -0.000001033 15 6 0.000002424 -0.000000975 -0.000001311 16 6 0.000000323 -0.000001578 -0.000001284 17 6 -0.000000602 -0.000002562 -0.000001761 18 6 -0.000000106 -0.000001553 -0.000001000 19 6 -0.000000204 0.000000967 0.000000931 20 6 -0.000000178 -0.000000847 -0.000000566 21 6 -0.000001014 -0.000001316 -0.000000658 22 6 -0.000001057 -0.000000663 -0.000000232 23 6 -0.000000288 0.000000434 0.000000349 24 6 0.000000515 0.000000897 0.000000451 25 6 0.000000628 0.000000246 0.000000031 26 6 0.000000727 0.000000288 0.000000016 27 6 0.000001320 0.000001443 0.000000712 28 6 0.000001746 0.000001777 0.000000953 29 6 0.000001476 0.000001131 0.000000405 30 6 0.000000720 0.000000026 -0.000000167 31 6 0.000000386 -0.000000415 -0.000000251 32 1 -0.000002994 0.000002969 0.000002860 33 1 -0.000002070 0.000000889 0.000001158 34 1 0.000000571 0.000000486 0.000000191 35 1 0.000000462 -0.000001905 -0.000001463 36 1 -0.000000919 -0.000003312 -0.000002106 37 1 -0.000001635 -0.000002138 -0.000001119 38 1 -0.000001669 -0.000001039 -0.000000318 39 1 0.000001136 0.000001721 0.000000960 40 1 0.000001182 0.000000606 0.000000134 41 1 0.000001606 0.000002016 0.000001015 42 1 0.000001741 0.000001469 0.000000598 43 1 0.000000451 -0.000000540 -0.000000526 44 1 -0.000001760 -0.000000953 -0.000000262 45 1 -0.000001726 -0.000000677 -0.000000059 46 1 0.000002788 -0.000000310 -0.000000924 47 1 0.000002848 -0.000001789 -0.000001988 48 1 0.000002788 -0.000000784 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000036 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= -1.96D-11 DEPred=-6.93D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.78189053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425109D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00000 -0.00000 2.56454 D16 0.51369 0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.713243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397428 4.476820 5 7 0 1.088606 11.135385 5.110541 6 7 0 2.078631 10.843464 5.978901 7 7 0 2.756049 12.416627 4.498235 8 7 0 -0.525810 7.362372 6.471547 9 7 0 3.815699 4.289741 11.927145 10 6 0 3.051714 11.639113 5.571739 11 6 0 1.512230 12.064742 4.232921 12 6 0 -0.149031 10.399701 5.133794 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885714 7.039718 7.759748 19 6 0 3.020128 4.760526 11.221755 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433762 10.050955 22 6 0 0.860687 5.874086 10.893468 23 6 0 2.039614 5.337482 10.355799 24 6 0 2.257455 5.370822 8.971700 25 6 0 1.301094 5.929640 8.137429 26 6 0 0.045828 9.650211 2.755026 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624948 0.121474 30 6 0 -0.782145 10.938172 0.849589 31 6 0 -0.919449 10.450136 2.139855 32 1 0 4.009148 11.663304 6.073727 33 1 0 0.888006 12.447576 3.438010 34 1 0 0.883797 7.976151 5.342366 35 1 0 -2.247596 8.940681 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983345 6.870296 10.480069 38 1 0 0.701975 5.856557 11.966865 39 1 0 3.172400 4.956724 8.560381 40 1 0 1.461709 5.952115 7.064899 41 1 0 1.964093 8.734176 2.460251 42 1 0 0.507701 10.988514 -0.889984 43 1 0 -1.569453 11.556185 0.430751 44 1 0 -0.968712 11.062315 4.851981 45 1 0 -0.299202 10.072560 6.164124 46 1 0 -0.480894 6.483537 3.640658 47 1 0 -2.257138 6.472964 3.592362 48 1 0 -1.339861 7.401345 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892663 5.497202 2.810640 0.000000 6 N 5.873952 5.190201 6.102728 3.050004 1.348857 7 N 7.592643 5.337448 5.332951 4.367319 2.190175 8 N 2.554329 5.226893 7.409151 2.743293 4.323690 9 N 9.347558 12.624365 13.066379 8.946688 10.038224 10 C 7.160601 5.850442 5.962845 3.965368 2.078519 11 C 6.566310 4.031933 4.998053 3.704676 1.346617 12 C 4.052641 3.011241 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984950 5.901581 2.439510 3.829681 15 C 3.745300 3.807809 5.654884 2.936640 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234380 17 C 1.716066 6.288837 9.528506 4.955538 5.850738 18 C 2.542776 6.302967 8.769448 4.044553 5.262197 19 C 8.187575 11.508573 12.173122 7.912798 9.039720 20 C 3.981365 7.578752 9.445943 4.705143 5.949939 21 C 4.703011 8.659503 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876091 24 C 6.290489 9.251951 9.856552 5.552317 7.035975 25 C 4.973135 7.936506 8.936843 4.422029 6.025528 26 C 5.250406 2.378007 3.626311 2.353176 2.973479 27 C 6.422948 3.628575 2.350430 2.641042 3.578217 28 C 7.600878 4.085240 1.343368 4.027731 4.584562 29 C 7.841011 3.621154 2.353497 4.939727 5.067483 30 C 6.915761 2.347666 3.612191 4.791646 4.657716 31 C 5.583098 1.357314 4.071554 3.680218 3.650593 32 H 7.942126 6.924686 6.600356 4.689059 3.120255 33 H 6.760043 3.424438 4.751305 4.184289 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769684 37 H 4.429221 8.663764 11.308062 6.518862 7.163504 38 H 6.780964 10.743016 12.603875 7.916831 8.661679 39 H 7.116277 9.699085 9.699570 5.747087 7.376953 40 H 4.908822 7.322820 7.945543 3.584586 5.552027 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030367 43 H 7.353749 2.558719 4.512693 5.761683 5.398406 44 H 4.128050 2.311028 6.100183 3.362675 2.074789 45 H 3.458523 3.834245 6.737501 2.732534 2.040991 46 H 4.225575 4.648897 5.545413 2.588090 5.124800 47 H 3.521827 4.385689 6.632686 3.925127 5.936079 48 H 4.644703 3.483511 4.930925 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375364 6.341139 0.000000 9 N 9.019439 11.061547 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746184 0.000000 11 C 2.204717 1.319584 5.592613 11.178447 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332947 6.692418 16 C 4.670919 6.373355 1.303110 8.881513 5.928011 17 C 5.933949 7.965168 2.304646 7.761420 7.254150 18 C 5.140743 7.267121 1.375900 6.858050 6.437791 19 C 8.085547 10.192710 6.473620 1.162818 8.901608 20 C 5.499941 7.730939 2.454549 5.391183 6.706133 21 C 6.380872 8.643397 3.723888 4.831690 7.550389 22 C 7.094439 9.343246 4.867315 3.508665 8.145976 23 C 7.033818 9.216216 5.076317 2.592560 7.976347 24 C 6.240083 8.360853 4.238349 3.511625 7.175099 25 C 5.423051 7.579026 2.857528 4.834713 6.499655 26 C 3.993684 4.247015 4.401534 11.272725 4.574380 27 C 4.331000 4.251177 5.169164 11.432372 4.625704 28 C 5.405808 4.795037 6.524593 12.744363 5.455661 29 C 6.107719 5.300746 7.194159 13.836081 6.161883 30 C 5.873913 5.293133 6.667718 13.713280 6.122785 31 C 4.886867 4.789398 5.334116 12.496525 5.381602 32 H 2.099530 2.149402 6.262756 9.416441 1.081321 33 H 3.232165 2.148167 6.087735 12.132068 3.144527 34 H 3.170850 4.892414 1.907554 8.095985 4.262601 35 H 5.080705 6.104595 3.318465 10.928646 6.122773 36 H 6.794630 8.857538 3.347899 7.720115 8.104363 37 H 6.739605 8.973695 4.064447 5.637740 7.944496 38 H 7.913289 10.150576 5.828676 3.485938 8.936267 39 H 6.520282 8.504383 4.881304 3.491962 7.321261 40 H 5.048295 7.074814 2.508211 5.652096 6.090943 41 H 4.104037 4.282642 4.916498 10.620900 4.393511 42 H 7.047726 6.010614 8.270984 14.835606 6.974894 43 H 6.678208 5.999563 7.427547 14.627649 6.913163 44 H 3.256401 3.979088 4.063094 10.900289 4.124873 45 H 2.506530 4.195760 2.736965 9.142528 3.746151 46 H 5.570235 6.812841 2.964506 9.588499 6.541281 47 H 6.602707 7.828141 3.475377 10.541082 7.667525 48 H 6.034202 6.809735 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590865 4.327565 4.230882 3.663404 4.349266 19 C 10.221014 8.882969 8.861726 8.894290 9.233794 20 C 7.277393 5.294031 5.231030 4.918119 5.468132 21 C 8.253112 6.317518 6.466842 6.131351 6.768046 22 C 9.116556 7.394225 7.528693 7.325894 7.875909 23 C 9.111739 7.595101 7.563946 7.518566 7.907938 24 C 8.235287 6.768332 6.540720 6.572194 6.834912 25 C 7.275248 5.577287 5.290907 5.211968 5.527401 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705519 29 C 4.505571 5.043330 4.345421 5.136836 5.146979 30 C 4.240312 4.364080 3.843954 4.426715 4.675319 31 C 3.591788 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809977 5.814144 34 H 4.282799 2.642693 1.921562 2.497051 3.079455 35 H 4.889797 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684339 5.842793 4.953398 5.700143 37 H 8.499236 6.460297 6.755594 6.299392 7.056411 38 H 9.950475 8.249560 8.489066 8.260851 8.862815 39 H 8.485693 7.238743 6.889360 7.048739 7.169130 40 H 6.736977 5.109273 4.582957 4.582312 4.738369 41 H 3.799896 3.793033 2.719514 3.876425 3.841878 42 H 5.330244 6.088013 5.429666 6.191296 6.119750 43 H 4.920558 5.047144 4.693797 5.099733 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236734 45 H 3.313551 1.091400 2.182634 2.745144 4.180795 46 H 5.955935 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713637 27 C 4.871668 7.220420 6.527387 10.446380 7.324445 28 C 6.132547 8.521002 7.886759 11.780870 8.709600 29 C 6.577331 8.975921 8.529581 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709683 7.846622 6.941173 8.667681 6.993577 33 H 5.682925 7.575811 7.146218 11.145554 7.982347 34 H 2.442891 4.162614 3.138759 7.033588 3.729523 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678278 6.859639 42 H 7.645710 10.047733 9.610019 13.848984 10.578390 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375472 5.095146 4.964201 9.808028 6.071047 45 H 2.547180 3.860280 3.476801 8.050794 4.410022 46 H 2.756530 4.804558 4.176137 8.526368 5.058093 47 H 2.705174 4.535845 4.423700 9.433430 5.598727 48 H 3.435112 5.728539 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640948 9.537847 9.292105 8.082243 7.010790 28 C 10.027324 10.922804 10.652760 9.422822 8.377761 29 C 10.787116 11.783687 11.641018 10.465434 9.337209 30 C 10.268328 11.367645 11.388506 10.305496 9.085037 31 C 8.911247 10.036675 10.119141 9.086598 7.831769 32 H 7.742222 8.164420 7.888677 7.145769 6.668383 33 H 8.991493 9.939586 9.986763 9.087220 8.046035 34 H 5.048914 5.935818 5.782127 4.674050 3.489229 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595517 7.334656 6.366737 42 H 11.866051 12.850358 12.678665 11.483593 10.378626 43 H 10.999374 12.151554 12.255782 11.218366 9.964484 44 H 7.016472 8.170923 8.492100 7.731322 6.503119 45 H 5.328554 6.429558 6.742489 6.043618 4.859905 46 H 6.422601 7.400980 7.263575 6.095629 4.868596 47 H 6.813661 7.961509 8.092927 7.108695 5.797745 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460632 6.260295 7.057593 7.125582 33 H 3.000163 3.427926 3.797842 3.820750 3.430397 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007425 5.058568 4.098276 36 H 7.272185 8.295804 9.591880 10.016890 9.192559 37 H 8.274262 9.082172 10.454838 11.099896 10.456301 38 H 9.984004 10.556223 11.941820 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529599 40 H 5.852832 6.089157 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883204 4.933520 4.008660 45 H 3.452445 4.467317 5.684740 6.103759 5.406182 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421697 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888538 4.860065 0.000000 35 H 2.817955 7.099216 4.752650 3.499155 0.000000 36 H 7.822145 8.645538 8.506097 5.201001 5.216192 37 H 9.076261 8.204497 9.175980 5.577196 6.812329 38 H 10.968141 8.909814 10.780423 6.957710 8.937256 39 H 9.388502 7.201514 9.357885 4.970942 8.063244 40 H 7.082243 6.331631 7.461533 2.719894 5.603258 41 H 3.370755 5.081265 3.987896 3.169895 4.529553 42 H 3.392128 7.823601 4.583123 6.932386 6.068621 43 H 2.137027 7.935706 3.984631 6.554314 4.568290 44 H 2.780794 5.160712 2.713975 3.632723 2.584772 45 H 4.089256 4.593530 3.805504 2.543561 3.046172 46 H 4.263643 7.273946 6.122476 2.643121 3.063190 47 H 4.440393 8.506653 6.753647 3.897122 2.522329 48 H 3.087822 7.768080 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276038 5.403243 42 H 11.085202 12.184459 13.844613 11.523563 9.463383 43 H 9.702895 11.103597 13.066257 11.494735 9.198122 44 H 5.982638 7.017736 8.972887 8.257075 6.076027 45 H 4.760326 5.417557 7.242157 6.630675 4.570588 46 H 5.820738 6.868739 8.433149 6.315171 3.972599 47 H 5.435605 7.015763 8.903292 7.513992 5.114647 48 H 6.733546 8.114914 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542296 7.158946 6.056917 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761353 4.391125 47 H 4.920726 6.937287 6.025598 4.930399 4.837827 48 H 3.563345 5.200212 4.599525 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921609720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377869894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2967 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3116 1516. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000411 -0.000003042 -0.000002075 2 9 -0.000000338 -0.000001428 -0.000000960 3 9 0.000002404 0.000002885 0.000001484 4 8 0.000000705 0.000000833 0.000000363 5 7 -0.000001816 0.000000608 0.000001077 6 7 -0.000002314 0.000001291 0.000001524 7 7 -0.000002657 0.000002285 0.000002240 8 7 0.000000405 -0.000000994 -0.000000497 9 7 -0.000000298 0.000001550 0.000001246 10 6 -0.000002799 0.000002224 0.000002241 11 6 -0.000002247 0.000001293 0.000001410 12 6 -0.000001353 -0.000000284 0.000000143 13 6 0.000000248 -0.000000139 -0.000000087 14 6 0.000000881 -0.000001195 -0.000001151 15 6 0.000002422 -0.000001025 -0.000001316 16 6 0.000000418 -0.000001658 -0.000001192 17 6 -0.000000386 -0.000002762 -0.000001786 18 6 -0.000000136 -0.000001440 -0.000001135 19 6 -0.000000223 0.000001035 0.000000889 20 6 -0.000000239 -0.000000831 -0.000000554 21 6 -0.000001018 -0.000001283 -0.000000806 22 6 -0.000001168 -0.000000634 -0.000000193 23 6 -0.000000280 0.000000416 0.000000342 24 6 0.000000559 0.000000888 0.000000378 25 6 0.000000442 0.000000311 0.000000046 26 6 0.000000622 0.000000346 0.000000123 27 6 0.000001461 0.000001405 0.000000629 28 6 0.000001749 0.000001855 0.000000765 29 6 0.000001398 0.000001129 0.000000511 30 6 0.000000784 0.000000010 -0.000000189 31 6 0.000000347 -0.000000294 -0.000000468 32 1 -0.000003001 0.000002936 0.000002844 33 1 -0.000002090 0.000000887 0.000001124 34 1 0.000000476 0.000000491 0.000000239 35 1 0.000000435 -0.000001853 -0.000001468 36 1 -0.000000906 -0.000003288 -0.000002190 37 1 -0.000001595 -0.000002169 -0.000001137 38 1 -0.000001657 -0.000001054 -0.000000302 39 1 0.000001165 0.000001731 0.000000966 40 1 0.000001210 0.000000609 0.000000178 41 1 0.000001641 0.000001953 0.000001034 42 1 0.000001743 0.000001451 0.000000638 43 1 0.000000502 -0.000000565 -0.000000497 44 1 -0.000001772 -0.000000978 -0.000000255 45 1 -0.000001719 -0.000000676 -0.000000056 46 1 0.000002811 -0.000000301 -0.000000898 47 1 0.000002818 -0.000001783 -0.000001968 48 1 0.000002774 -0.000000745 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000047 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -6.23D-11 DEPred=-5.71D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.70560123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 -0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.617037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972870 6.691879 2 9 0 -2.042496 10.785562 2.824377 3 9 0 2.437550 9.519135 0.032415 4 8 0 1.047521 8.397414 4.476811 5 7 0 1.088621 11.135369 5.110541 6 7 0 2.078652 10.843437 5.978889 7 7 0 2.756063 12.416612 4.498232 8 7 0 -0.525811 7.362376 6.471547 9 7 0 3.815707 4.289787 11.927163 10 6 0 3.051734 11.639086 5.571726 11 6 0 1.512239 12.064734 4.232927 12 6 0 -0.149020 10.399692 5.133799 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387742 8.311802 4.361173 15 6 0 -1.367160 7.088612 3.437478 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201026 7.294458 8.052823 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020134 4.760562 11.221769 20 6 0 0.115651 6.462882 8.663407 21 6 0 -0.086661 6.433752 10.050953 22 6 0 0.860677 5.874089 10.893470 23 6 0 2.039617 5.337505 10.355808 24 6 0 2.257467 5.370853 8.971710 25 6 0 1.301103 5.929659 8.137435 26 6 0 0.045826 9.650212 2.755026 27 6 0 1.187286 9.343375 2.014957 28 6 0 1.327445 9.829057 0.722526 29 6 0 0.361938 10.624960 0.121478 30 6 0 -0.782143 10.938188 0.849598 31 6 0 -0.919448 10.450147 2.139862 32 1 0 4.009173 11.663268 6.073705 33 1 0 0.888010 12.447578 3.438024 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247598 8.940690 4.114308 36 1 0 -2.738623 7.099948 8.970152 37 1 0 -0.983367 6.870271 10.480062 38 1 0 0.701958 5.856553 11.966867 39 1 0 3.172422 4.956772 8.560396 40 1 0 1.461726 5.952141 7.064906 41 1 0 1.964084 8.734165 2.460241 42 1 0 0.507697 10.988531 -0.889978 43 1 0 -1.569449 11.556209 0.430766 44 1 0 -0.968699 11.062312 4.851993 45 1 0 -0.299187 10.072547 6.164128 46 1 0 -0.480912 6.483538 3.640643 47 1 0 -2.257156 6.472975 3.592356 48 1 0 -1.339881 7.401358 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402653 3.892660 5.497198 2.810641 0.000000 6 N 5.873986 5.190198 6.102716 3.050000 1.348857 7 N 7.592673 5.337441 5.332950 4.367325 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323680 9 N 9.347557 12.624355 13.066385 8.946686 10.038194 10 C 7.160634 5.850437 5.962834 3.965369 2.078518 11 C 6.566337 4.031927 4.998057 3.704683 1.346617 12 C 4.052668 3.011241 5.787040 2.423316 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745284 3.807809 5.654884 2.936641 5.020582 16 C 1.737581 4.194408 7.176417 2.928045 4.234384 17 C 1.716066 6.288846 9.528511 4.955545 5.850760 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187575 11.508564 12.173129 7.912797 9.039691 20 C 3.981365 7.578749 9.445947 4.705144 5.949930 21 C 4.703009 8.659499 10.782501 6.017757 6.920560 22 C 6.077383 9.882370 11.564403 6.897507 7.821464 23 C 6.762400 10.152212 11.145260 6.701485 7.876068 24 C 6.290490 9.251943 9.856554 5.552311 7.035942 25 C 4.973135 7.936500 8.936845 4.422023 6.025500 26 C 5.250415 2.378007 3.626311 2.353176 2.973476 27 C 6.422953 3.628575 2.350430 2.641042 3.578214 28 C 7.600884 4.085240 1.343368 4.027731 4.584558 29 C 7.841017 3.621154 2.353497 4.939728 5.067478 30 C 6.915770 2.347666 3.612191 4.791647 4.657711 31 C 5.583108 1.357314 4.071554 3.680218 3.650589 32 H 7.942161 6.924680 6.600340 4.689057 3.120254 33 H 6.760066 3.424430 4.751319 4.184298 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174336 35 H 2.853264 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199923 10.607939 6.017343 6.769713 37 H 4.429219 8.663762 11.308071 6.518872 7.163515 38 H 6.780963 10.743010 12.603885 7.916838 8.661675 39 H 7.116278 9.699076 9.699569 5.747076 7.376909 40 H 4.908823 7.322814 7.945540 3.584573 5.551991 41 H 6.564435 4.515917 2.595127 2.240546 3.681890 42 H 8.880135 4.510113 2.595046 5.983955 6.030362 43 H 7.353759 2.558719 4.512692 5.761683 5.398401 44 H 4.128077 2.311029 6.100185 3.362675 2.074789 45 H 3.458558 3.834247 6.737500 2.732533 2.040992 46 H 4.225560 4.648897 5.545410 2.588089 5.124799 47 H 3.521799 4.385690 6.632687 3.925127 5.936079 48 H 4.644688 3.483510 4.930926 3.323393 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375354 6.341133 0.000000 9 N 9.019404 11.061516 7.619273 0.000000 10 C 1.321260 1.358072 5.647898 9.746149 0.000000 11 C 2.204717 1.319584 5.592606 11.178418 2.084132 12 C 2.423553 3.593246 3.340184 9.959909 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587163 5.834326 2.469416 10.024803 5.678486 15 C 5.694831 6.820099 3.160441 10.332970 6.692417 16 C 4.670925 6.373361 1.303110 8.881514 5.928017 17 C 5.933978 7.965193 2.304645 7.761420 7.254179 18 C 5.140749 7.267128 1.375899 6.858050 6.437799 19 C 8.085514 10.192683 6.473621 1.162818 8.901577 20 C 5.499934 7.730935 2.454549 5.391183 6.706129 21 C 6.380877 8.643402 3.723887 4.831690 7.550397 22 C 7.094434 9.343242 4.867314 3.508665 8.145974 23 C 7.033791 9.216195 5.076318 2.592560 7.976324 24 C 6.240042 8.360821 4.238350 3.511626 7.175060 25 C 5.423017 7.579001 2.857529 4.834713 6.499625 26 C 3.993677 4.247013 4.401533 11.272722 4.574374 27 C 4.330990 4.251176 5.169164 11.432374 4.625696 28 C 5.405797 4.795034 6.524594 12.744366 5.455651 29 C 6.107709 5.300738 7.194160 13.836081 6.161872 30 C 5.873905 5.293125 6.667717 13.713275 6.122775 31 C 4.886861 4.789392 5.334114 12.496519 5.381594 32 H 2.099530 2.149402 6.262750 9.416402 1.081321 33 H 3.232166 2.148167 6.087728 12.132042 3.144527 34 H 3.170840 4.892414 1.907554 8.095983 4.262596 35 H 5.080704 6.104593 3.318464 10.928645 6.122772 36 H 6.794667 8.857570 3.347899 7.720114 8.104400 37 H 6.739626 8.973713 4.064445 5.637740 7.944520 38 H 7.913291 10.150578 5.828675 3.485938 8.936272 39 H 6.520225 8.504337 4.881305 3.491963 7.321204 40 H 5.048247 7.074780 2.508214 5.652096 6.090899 41 H 4.104027 4.282646 4.916499 10.620905 4.393506 42 H 7.047715 6.010605 8.270985 14.835606 6.974881 43 H 6.678200 5.999552 7.427547 14.627642 6.913152 44 H 3.256402 3.979086 4.063082 10.900260 4.124872 45 H 2.506532 4.195760 2.736950 9.142496 3.746152 46 H 5.570232 6.812843 2.964522 9.588529 6.541280 47 H 6.602705 7.828142 3.475390 10.541110 7.667525 48 H 6.034199 6.809735 4.161734 11.278825 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952303 2.506310 1.501619 2.481513 17 C 7.150907 4.730107 4.783758 3.914677 4.694583 18 C 6.590869 4.327565 4.230884 3.663405 4.349270 19 C 10.220988 8.882945 8.861720 8.894293 9.233815 20 C 7.277387 5.294021 5.231028 4.918121 5.468144 21 C 8.253112 6.317513 6.466843 6.131351 6.768054 22 C 9.116549 7.394213 7.528692 7.325895 7.875922 23 C 9.111718 7.595080 7.563941 7.518568 7.907957 24 C 8.235258 6.768306 6.540711 6.572197 6.834935 25 C 7.275225 5.577264 5.290900 5.211971 5.527422 26 C 3.188177 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633131 3.692251 28 C 4.165971 4.686673 3.803839 4.786863 4.705518 29 C 4.505569 5.043330 4.345421 5.136837 5.146979 30 C 4.240307 4.364080 3.843954 4.426716 4.675319 31 C 3.591784 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505578 4.809978 5.814147 34 H 4.282799 2.642687 1.921560 2.497053 3.079462 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072189 5.684361 5.842803 4.953398 5.700133 37 H 8.499247 6.460300 6.755598 6.299391 7.056412 38 H 9.950472 8.249551 8.489067 8.260851 8.862826 39 H 8.485654 7.238710 6.889348 7.048744 7.169158 40 H 6.736946 5.109245 4.582946 4.582317 4.738395 41 H 3.799903 3.793033 2.719514 3.876425 3.841878 42 H 5.330241 6.088012 5.429666 6.191297 6.119750 43 H 4.920551 5.047144 4.693797 5.099734 5.388938 44 H 2.746479 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536005 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132548 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196124 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709689 7.846654 6.941183 8.667648 6.993575 33 H 5.682928 7.575826 7.146219 11.145530 7.982340 34 H 2.442894 4.162622 3.138763 7.033587 3.729524 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859644 42 H 7.645712 10.047738 9.610021 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553259 9.826389 44 H 3.375473 5.095161 4.964197 9.808001 6.071034 45 H 2.547185 3.860303 3.476799 8.050765 4.410008 46 H 2.756531 4.804552 4.176145 8.526397 5.058110 47 H 2.705172 4.535830 4.423703 9.433456 5.598739 48 H 3.435112 5.728532 5.400643 10.196896 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864568 6.662474 27 C 8.640953 9.537852 9.292107 8.082242 7.010788 28 C 10.027330 10.922809 10.652763 9.422822 8.377761 29 C 10.787119 11.783689 11.641018 10.465432 9.337208 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911246 10.036673 10.119137 9.086592 7.831764 32 H 7.742235 8.164421 7.888652 7.145725 6.668350 33 H 8.991490 9.939577 9.986744 9.087195 8.046016 34 H 5.048920 5.935822 5.782126 4.674044 3.489223 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973122 8.595522 7.334656 6.366737 42 H 11.866054 12.850361 12.678666 11.483592 10.378625 43 H 10.999373 12.151550 12.255777 11.218361 9.964480 44 H 7.016462 8.170907 8.492076 7.731295 6.503096 45 H 5.328546 6.429542 6.742463 6.043585 4.859875 46 H 6.422615 7.401000 7.263601 6.095660 4.868624 47 H 6.813668 7.961522 8.092950 7.108724 5.797771 48 H 7.822464 8.915003 8.895408 7.770300 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460621 6.260281 7.057578 7.125570 33 H 3.000168 3.427938 3.797853 3.820754 3.430396 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192567 37 H 8.274267 9.082180 10.454845 11.099901 10.456303 38 H 9.984006 10.556230 11.941827 12.773666 12.313376 39 H 8.093596 8.125627 9.411446 10.547156 10.529593 40 H 5.852825 6.089152 7.434669 8.441325 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467317 5.684739 6.103759 5.406183 46 H 3.330104 3.688415 4.793544 5.499663 5.265413 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888532 4.860067 0.000000 35 H 2.817956 7.099215 4.752647 3.499155 0.000000 36 H 7.822154 8.645579 8.506118 5.201009 5.216192 37 H 9.076262 8.204527 9.175985 5.577206 6.812323 38 H 10.968139 8.909825 10.780417 6.957716 8.937252 39 H 9.388494 7.201450 9.357852 4.970932 8.063245 40 H 7.082238 6.331583 7.461509 2.719880 5.603261 41 H 3.370755 5.081255 3.987910 3.169896 4.529553 42 H 3.392128 7.823585 4.583128 6.932386 6.068622 43 H 2.137027 7.935694 3.984626 6.554315 4.568293 44 H 2.780796 5.160711 2.713971 3.632718 2.584771 45 H 4.089257 4.593532 3.805502 2.543553 3.046173 46 H 4.263642 7.273944 6.122480 2.643130 3.063190 47 H 4.440394 8.506652 6.753648 3.897128 2.522329 48 H 3.087821 7.768077 5.614744 3.740215 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745233 10.012470 7.276034 5.403237 42 H 11.085208 12.184463 13.844616 11.523560 9.463381 43 H 9.702903 11.103596 13.066253 11.494728 9.198119 44 H 5.982657 7.017733 8.972873 8.257043 6.076001 45 H 4.760353 5.417560 7.242146 6.630635 4.570553 46 H 5.820729 6.868747 8.433166 6.315206 3.972632 47 H 5.435586 7.015760 8.903301 7.514028 5.114681 48 H 6.733536 8.114915 9.912836 8.025321 5.639173 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526567 6.465202 6.100836 4.761352 4.391126 47 H 4.920725 6.937289 6.025600 4.930398 4.837828 48 H 3.563346 5.200212 4.599525 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920894985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377155258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1101 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000149 -0.000003053 -0.000002138 2 9 -0.000000284 -0.000001468 -0.000000955 3 9 0.000002437 0.000002888 0.000001449 4 8 0.000000686 0.000000761 0.000000433 5 7 -0.000002165 0.000000812 0.000000932 6 7 -0.000002190 0.000001427 0.000001511 7 7 -0.000002704 0.000002179 0.000002271 8 7 0.000000305 -0.000000874 -0.000001015 9 7 -0.000000386 0.000001619 0.000001153 10 6 -0.000002556 0.000002267 0.000002324 11 6 -0.000002212 0.000001171 0.000001469 12 6 -0.000001384 -0.000000399 0.000000046 13 6 0.000000215 -0.000000022 -0.000000148 14 6 0.000000774 -0.000001252 -0.000001017 15 6 0.000002411 -0.000000978 -0.000001315 16 6 0.000000305 -0.000001571 -0.000001313 17 6 -0.000000667 -0.000002545 -0.000001754 18 6 -0.000000119 -0.000001563 -0.000000964 19 6 -0.000000288 0.000001015 0.000000856 20 6 -0.000000159 -0.000000860 -0.000000553 21 6 -0.000000981 -0.000001336 -0.000000599 22 6 -0.000000965 -0.000000709 -0.000000259 23 6 -0.000000296 0.000000438 0.000000344 24 6 0.000000516 0.000000883 0.000000562 25 6 0.000000681 0.000000218 0.000000052 26 6 0.000000727 0.000000292 -0.000000000 27 6 0.000001298 0.000001448 0.000000733 28 6 0.000001753 0.000001769 0.000000967 29 6 0.000001476 0.000001133 0.000000393 30 6 0.000000703 0.000000027 -0.000000149 31 6 0.000000400 -0.000000429 -0.000000232 32 1 -0.000002992 0.000002970 0.000002864 33 1 -0.000002064 0.000000885 0.000001166 34 1 0.000000587 0.000000476 0.000000198 35 1 0.000000476 -0.000001918 -0.000001454 36 1 -0.000000924 -0.000003315 -0.000002090 37 1 -0.000001648 -0.000002129 -0.000001115 38 1 -0.000001668 -0.000001035 -0.000000347 39 1 0.000001111 0.000001731 0.000000966 40 1 0.000001183 0.000000608 0.000000110 41 1 0.000001604 0.000002021 0.000001011 42 1 0.000001744 0.000001472 0.000000590 43 1 0.000000448 -0.000000539 -0.000000529 44 1 -0.000001753 -0.000000954 -0.000000259 45 1 -0.000001725 -0.000000676 -0.000000063 46 1 0.000002791 -0.000000313 -0.000000926 47 1 0.000002858 -0.000001785 -0.000001991 48 1 0.000002789 -0.000000788 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000046 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= 1.14D-11 DEPred=-7.62D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.64621136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.779021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397428 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078631 10.843464 5.978902 7 7 0 2.756050 12.416627 4.498235 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289741 11.927144 10 6 0 3.051714 11.639113 5.571740 11 6 0 1.512230 12.064741 4.232921 12 6 0 -0.149031 10.399701 5.133794 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294496 8.052836 18 6 0 -0.885714 7.039719 7.759748 19 6 0 3.020128 4.760525 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433760 10.050955 22 6 0 0.860686 5.874085 10.893467 23 6 0 2.039614 5.337482 10.355799 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755026 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361941 10.624947 0.121473 30 6 0 -0.782145 10.938172 0.849589 31 6 0 -0.919449 10.450136 2.139855 32 1 0 4.009148 11.663304 6.073728 33 1 0 0.888007 12.447575 3.438009 34 1 0 0.883797 7.976151 5.342367 35 1 0 -2.247596 8.940681 4.114301 36 1 0 -2.738607 7.100001 8.970170 37 1 0 -0.983346 6.870294 10.480069 38 1 0 0.701974 5.856554 11.966865 39 1 0 3.172401 4.956726 8.560380 40 1 0 1.461710 5.952117 7.064899 41 1 0 1.964093 8.734176 2.460251 42 1 0 0.507701 10.988513 -0.889984 43 1 0 -1.569453 11.556184 0.430751 44 1 0 -0.968712 11.062316 4.851980 45 1 0 -0.299203 10.072561 6.164124 46 1 0 -0.480894 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592362 48 1 0 -1.339861 7.401345 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892663 5.497203 2.810640 0.000000 6 N 5.873951 5.190201 6.102729 3.050004 1.348857 7 N 7.592642 5.337449 5.332952 4.367319 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347558 12.624366 13.066378 8.946687 10.038225 10 C 7.160600 5.850443 5.962846 3.965368 2.078519 11 C 6.566309 4.031933 4.998053 3.704676 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807809 5.654884 2.936640 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234380 17 C 1.716066 6.288837 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044553 5.262197 19 C 8.187576 11.508573 12.173122 7.912798 9.039720 20 C 3.981365 7.578752 9.445943 4.705142 5.949939 21 C 4.703011 8.659504 10.782493 6.017750 6.920562 22 C 6.077384 9.882377 11.564394 6.897502 7.821474 23 C 6.762400 10.152220 11.145254 6.701485 7.876092 24 C 6.290490 9.251951 9.856551 5.552316 7.035974 25 C 4.973135 7.936505 8.936843 4.422028 6.025527 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584562 29 C 7.841010 3.621154 2.353497 4.939727 5.067484 30 C 6.915761 2.347666 3.612191 4.791646 4.657716 31 C 5.583098 1.357314 4.071554 3.680218 3.650593 32 H 7.942125 6.924686 6.600357 4.689058 3.120255 33 H 6.760043 3.424438 4.751305 4.184288 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260427 6.240756 3.359221 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769684 37 H 4.429222 8.663765 11.308062 6.518863 7.163505 38 H 6.780964 10.743017 12.603875 7.916831 8.661680 39 H 7.116277 9.699085 9.699569 5.747086 7.376952 40 H 4.908822 7.322819 7.945541 3.584585 5.552025 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030368 43 H 7.353749 2.558719 4.512693 5.761683 5.398406 44 H 4.128050 2.311027 6.100183 3.362675 2.074789 45 H 3.458522 3.834244 6.737501 2.732534 2.040991 46 H 4.225576 4.648898 5.545413 2.588090 5.124800 47 H 3.521828 4.385689 6.632686 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375364 6.341139 0.000000 9 N 9.019439 11.061547 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746184 0.000000 11 C 2.204717 1.319584 5.592613 11.178447 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332947 6.692418 16 C 4.670919 6.373355 1.303110 8.881513 5.928011 17 C 5.933948 7.965167 2.304646 7.761420 7.254149 18 C 5.140742 7.267121 1.375900 6.858050 6.437790 19 C 8.085547 10.192710 6.473620 1.162818 8.901608 20 C 5.499940 7.730939 2.454549 5.391183 6.706132 21 C 6.380873 8.643397 3.723888 4.831690 7.550389 22 C 7.094440 9.343246 4.867315 3.508665 8.145976 23 C 7.033818 9.216215 5.076317 2.592560 7.976347 24 C 6.240082 8.360851 4.238349 3.511626 7.175098 25 C 5.423049 7.579024 2.857528 4.834713 6.499654 26 C 3.993685 4.247015 4.401534 11.272725 4.574381 27 C 4.331001 4.251177 5.169163 11.432372 4.625704 28 C 5.405808 4.795038 6.524593 12.744363 5.455662 29 C 6.107720 5.300747 7.194159 13.836081 6.161884 30 C 5.873913 5.293134 6.667718 13.713280 6.122786 31 C 4.886868 4.789398 5.334116 12.496525 5.381602 32 H 2.099530 2.149402 6.262756 9.416440 1.081321 33 H 3.232165 2.148167 6.087735 12.132068 3.144527 34 H 3.170850 4.892413 1.907554 8.095985 4.262600 35 H 5.080705 6.104595 3.318465 10.928646 6.122773 36 H 6.794629 8.857537 3.347899 7.720116 8.104362 37 H 6.739606 8.973696 4.064447 5.637740 7.944497 38 H 7.913290 10.150577 5.828676 3.485938 8.936268 39 H 6.520280 8.504381 4.881304 3.491962 7.321259 40 H 5.048293 7.074812 2.508211 5.652096 6.090940 41 H 4.104037 4.282642 4.916498 10.620900 4.393511 42 H 7.047727 6.010615 8.270984 14.835606 6.974895 43 H 6.678208 5.999564 7.427547 14.627649 6.913164 44 H 3.256401 3.979088 4.063095 10.900290 4.124873 45 H 2.506530 4.195760 2.736965 9.142529 3.746151 46 H 5.570235 6.812840 2.964506 9.588498 6.541281 47 H 6.602706 7.828140 3.475377 10.541081 7.667525 48 H 6.034202 6.809735 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590865 4.327565 4.230882 3.663404 4.349266 19 C 10.221013 8.882969 8.861727 8.894290 9.233793 20 C 7.277393 5.294032 5.231030 4.918119 5.468132 21 C 8.253113 6.317519 6.466842 6.131351 6.768046 22 C 9.116557 7.394226 7.528693 7.325894 7.875909 23 C 9.111739 7.595102 7.563946 7.518566 7.907938 24 C 8.235286 6.768332 6.540720 6.572193 6.834911 25 C 7.275247 5.577287 5.290907 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165969 4.686673 3.803838 4.786863 4.705518 29 C 4.505572 5.043330 4.345421 5.136836 5.146979 30 C 4.240313 4.364080 3.843954 4.426715 4.675318 31 C 3.591788 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809977 5.814144 34 H 4.282799 2.642694 1.921562 2.497051 3.079454 35 H 4.889797 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684339 5.842793 4.953398 5.700143 37 H 8.499238 6.460299 6.755594 6.299393 7.056411 38 H 9.950477 8.249561 8.489067 8.260851 8.862815 39 H 8.485691 7.238742 6.889359 7.048739 7.169130 40 H 6.736974 5.109272 4.582956 4.582312 4.738369 41 H 3.799896 3.793033 2.719514 3.876425 3.841878 42 H 5.330245 6.088013 5.429666 6.191296 6.119749 43 H 4.920559 5.047144 4.693797 5.099733 5.388938 44 H 2.746482 1.091034 2.192448 2.825210 4.236734 45 H 3.313551 1.091400 2.182634 2.745144 4.180795 46 H 5.955935 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713637 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780870 8.709600 29 C 6.577330 8.975921 8.529581 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709682 7.846621 6.941172 8.667681 6.993577 33 H 5.682925 7.575811 7.146218 11.145554 7.982347 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610019 13.848983 10.578390 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375472 5.095146 4.964201 9.808029 6.071047 45 H 2.547180 3.860280 3.476801 8.050795 4.410023 46 H 2.756530 4.804558 4.176136 8.526367 5.058093 47 H 2.705174 4.535845 4.423700 9.433430 5.598727 48 H 3.435112 5.728539 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662478 27 C 8.640948 9.537847 9.292105 8.082243 7.010789 28 C 10.027325 10.922804 10.652760 9.422821 8.377761 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367646 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742223 8.164420 7.888677 7.145767 6.668381 33 H 8.991494 9.939587 9.986763 9.087219 8.046034 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595517 7.334655 6.366737 42 H 11.866051 12.850358 12.678665 11.483593 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016473 8.170925 8.492100 7.731322 6.503119 45 H 5.328555 6.429559 6.742490 6.043619 4.859905 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092927 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547452 5.460632 6.260296 7.057594 7.125583 33 H 3.000163 3.427926 3.797842 3.820750 3.430397 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093603 8.125631 9.411448 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724069 3.956233 4.883203 4.933520 4.008660 45 H 3.452445 4.467318 5.684740 6.103759 5.406182 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012441 4.753059 5.687580 6.012122 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421698 0.000000 33 H 2.990295 4.159761 0.000000 34 H 4.430393 4.888538 4.860065 0.000000 35 H 2.817955 7.099216 4.752650 3.499155 0.000000 36 H 7.822145 8.645537 8.506097 5.201001 5.216192 37 H 9.076262 8.204498 9.175981 5.577197 6.812329 38 H 10.968142 8.909815 10.780424 6.957710 8.937257 39 H 9.388501 7.201512 9.357883 4.970941 8.063243 40 H 7.082242 6.331628 7.461531 2.719893 5.603258 41 H 3.370755 5.081265 3.987895 3.169894 4.529553 42 H 3.392128 7.823603 4.583124 6.932386 6.068620 43 H 2.137027 7.935707 3.984632 6.554314 4.568290 44 H 2.780794 5.160712 2.713976 3.632723 2.584772 45 H 4.089256 4.593530 3.805505 2.543562 3.046172 46 H 4.263643 7.273945 6.122476 2.643121 3.063190 47 H 4.440393 8.506652 6.753647 3.897122 2.522329 48 H 3.087822 7.768080 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403242 42 H 11.085202 12.184460 13.844613 11.523562 9.463382 43 H 9.702895 11.103598 13.066257 11.494734 9.198121 44 H 5.982638 7.017738 8.972889 8.257075 6.076026 45 H 4.760325 5.417559 7.242159 6.630675 4.570587 46 H 5.820738 6.868739 8.433148 6.315170 3.972598 47 H 5.435606 7.015762 8.903291 7.513992 5.114648 48 H 6.733546 8.114914 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929199 4.489105 0.000000 45 H 4.542297 7.158946 6.056917 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761353 4.391125 47 H 4.920726 6.937287 6.025598 4.930399 4.837827 48 H 3.563344 5.200211 4.599525 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921664767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377924935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 863. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000331 -0.000003042 -0.000002092 2 9 -0.000000318 -0.000001435 -0.000000980 3 9 0.000002415 0.000002886 0.000001478 4 8 0.000000705 0.000000865 0.000000360 5 7 -0.000001778 0.000000618 0.000001049 6 7 -0.000002340 0.000001270 0.000001549 7 7 -0.000002692 0.000002262 0.000002241 8 7 0.000000423 -0.000000976 -0.000000609 9 7 -0.000000296 0.000001549 0.000001249 10 6 -0.000002800 0.000002258 0.000002215 11 6 -0.000002223 0.000001304 0.000001426 12 6 -0.000001315 -0.000000285 0.000000144 13 6 0.000000203 -0.000000192 -0.000000124 14 6 0.000000867 -0.000001178 -0.000001103 15 6 0.000002392 -0.000001021 -0.000001319 16 6 0.000000361 -0.000001653 -0.000001203 17 6 -0.000000463 -0.000002744 -0.000001810 18 6 -0.000000149 -0.000001450 -0.000001050 19 6 -0.000000328 0.000001099 0.000000798 20 6 -0.000000224 -0.000000831 -0.000000548 21 6 -0.000001017 -0.000001288 -0.000000731 22 6 -0.000001081 -0.000000674 -0.000000223 23 6 -0.000000238 0.000000387 0.000000359 24 6 0.000000568 0.000000869 0.000000496 25 6 0.000000509 0.000000277 0.000000032 26 6 0.000000630 0.000000365 0.000000108 27 6 0.000001444 0.000001413 0.000000645 28 6 0.000001770 0.000001836 0.000000784 29 6 0.000001392 0.000001143 0.000000495 30 6 0.000000753 0.000000013 -0.000000159 31 6 0.000000346 -0.000000298 -0.000000450 32 1 -0.000003004 0.000002934 0.000002849 33 1 -0.000002087 0.000000879 0.000001125 34 1 0.000000471 0.000000485 0.000000250 35 1 0.000000463 -0.000001872 -0.000001462 36 1 -0.000000903 -0.000003287 -0.000002167 37 1 -0.000001610 -0.000002155 -0.000001147 38 1 -0.000001668 -0.000001043 -0.000000324 39 1 0.000001132 0.000001741 0.000000958 40 1 0.000001198 0.000000615 0.000000151 41 1 0.000001644 0.000001956 0.000001028 42 1 0.000001746 0.000001453 0.000000626 43 1 0.000000506 -0.000000570 -0.000000503 44 1 -0.000001786 -0.000000972 -0.000000257 45 1 -0.000001720 -0.000000677 -0.000000035 46 1 0.000002816 -0.000000307 -0.000000900 47 1 0.000002840 -0.000001773 -0.000001975 48 1 0.000002776 -0.000000752 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000036 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 2.82D-11 DEPred=-7.78D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.57525396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00000 0.00000 2.56455 D16 0.51368 -0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00001 0.00001 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.965117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972882 6.691883 2 9 0 -2.042498 10.785557 2.824373 3 9 0 2.437554 9.519136 0.032418 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110541 6 7 0 2.078646 10.843444 5.978892 7 7 0 2.756058 12.416616 4.498233 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815705 4.289775 11.927157 10 6 0 3.051728 11.639093 5.571730 11 6 0 1.512236 12.064736 4.232925 12 6 0 -0.149023 10.399694 5.133797 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367155 7.088610 3.437480 16 6 0 -1.515318 7.866023 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885718 7.039710 7.759745 19 6 0 3.020133 4.760552 11.221765 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086657 6.433755 10.050953 22 6 0 0.860680 5.874088 10.893470 23 6 0 2.039616 5.337499 10.355805 24 6 0 2.257464 5.370844 8.971707 25 6 0 1.301100 5.929653 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829057 0.722527 29 6 0 0.361940 10.624957 0.121477 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009166 11.663278 6.073710 33 1 0 0.888008 12.447577 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738618 7.099965 8.970158 37 1 0 -0.983360 6.870279 10.480064 38 1 0 0.701963 5.856554 11.966866 39 1 0 3.172415 4.956757 8.560391 40 1 0 1.461720 5.952133 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507699 10.988527 -0.889979 43 1 0 -1.569450 11.556202 0.430762 44 1 0 -0.968703 11.062312 4.851990 45 1 0 -0.299191 10.072550 6.164127 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892661 5.497198 2.810641 0.000000 6 N 5.873975 5.190199 6.102718 3.050001 1.348857 7 N 7.592663 5.337443 5.332948 4.367324 2.190175 8 N 2.554329 5.226892 7.409152 2.743292 4.323683 9 N 9.347558 12.624358 13.066383 8.946686 10.038202 10 C 7.160623 5.850438 5.962835 3.965369 2.078518 11 C 6.566328 4.031929 4.998055 3.704682 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745289 3.807809 5.654885 2.936640 5.020582 16 C 1.737581 4.194407 7.176417 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769451 4.044555 5.262199 19 C 8.187575 11.508566 12.173126 7.912797 9.039699 20 C 3.981365 7.578750 9.445946 4.705144 5.949932 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145258 6.701485 7.876074 24 C 6.290490 9.251946 9.856554 5.552313 7.035951 25 C 4.973135 7.936501 8.936845 4.422024 6.025508 26 C 5.250412 2.378007 3.626311 2.353176 2.973477 27 C 6.422952 3.628575 2.350430 2.641042 3.578214 28 C 7.600882 4.085240 1.343368 4.027731 4.584558 29 C 7.841015 3.621154 2.353497 4.939728 5.067479 30 C 6.915767 2.347666 3.612191 4.791647 4.657712 31 C 5.583105 1.357314 4.071554 3.680218 3.650590 32 H 7.942150 6.924682 6.600342 4.689058 3.120254 33 H 6.760058 3.424432 4.751314 4.184295 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663762 11.308069 6.518869 7.163511 38 H 6.780963 10.743012 12.603882 7.916836 8.661676 39 H 7.116278 9.699078 9.699570 5.747079 7.376922 40 H 4.908823 7.322816 7.945541 3.584577 5.552001 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880134 4.510113 2.595046 5.983955 6.030363 43 H 7.353756 2.558719 4.512692 5.761683 5.398402 44 H 4.128068 2.311029 6.100185 3.362675 2.074789 45 H 3.458546 3.834248 6.737500 2.732533 2.040992 46 H 4.225565 4.648897 5.545412 2.588089 5.124799 47 H 3.521809 4.385689 6.632688 3.925127 5.936079 48 H 4.644693 3.483510 4.930927 3.323392 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019413 11.061525 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746159 0.000000 11 C 2.204717 1.319584 5.592609 11.178426 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331231 2.941162 9.944813 4.230187 14 C 4.587163 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820098 3.160438 10.332964 6.692418 16 C 4.670923 6.373359 1.303110 8.881514 5.928015 17 C 5.933969 7.965185 2.304645 7.761420 7.254170 18 C 5.140747 7.267126 1.375900 6.858050 6.437796 19 C 8.085523 10.192691 6.473621 1.162818 8.901586 20 C 5.499935 7.730937 2.454549 5.391183 6.706130 21 C 6.380876 8.643400 3.723888 4.831690 7.550394 22 C 7.094435 9.343243 4.867315 3.508665 8.145974 23 C 7.033799 9.216201 5.076317 2.592560 7.976330 24 C 6.240053 8.360830 4.238350 3.511626 7.175072 25 C 5.423026 7.579009 2.857529 4.834713 6.499634 26 C 3.993679 4.247013 4.401534 11.272722 4.574375 27 C 4.330992 4.251175 5.169164 11.432373 4.625697 28 C 5.405798 4.795033 6.524594 12.744364 5.455652 29 C 6.107711 5.300739 7.194160 13.836080 6.161874 30 C 5.873906 5.293126 6.667718 13.713276 6.122777 31 C 4.886862 4.789393 5.334115 12.496520 5.381596 32 H 2.099530 2.149402 6.262752 9.416413 1.081321 33 H 3.232166 2.148167 6.087730 12.132049 3.144527 34 H 3.170843 4.892414 1.907554 8.095983 4.262598 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794655 8.857559 3.347899 7.720115 8.104388 37 H 6.739620 8.973707 4.064446 5.637740 7.944513 38 H 7.913290 10.150577 5.828675 3.485938 8.936270 39 H 6.520241 8.504351 4.881305 3.491963 7.321221 40 H 5.048261 7.074790 2.508213 5.652096 6.090912 41 H 4.104029 4.282644 4.916499 10.620903 4.393506 42 H 7.047717 6.010606 8.270985 14.835605 6.974883 43 H 6.678202 5.999554 7.427547 14.627644 6.913154 44 H 3.256402 3.979087 4.063085 10.900267 4.124872 45 H 2.506531 4.195760 2.736954 9.142504 3.746152 46 H 5.570232 6.812843 2.964517 9.588521 6.541280 47 H 6.602706 7.828141 3.475386 10.541102 7.667525 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590867 4.327564 4.230883 3.663404 4.349269 19 C 10.220995 8.882951 8.861722 8.894292 9.233809 20 C 7.277389 5.294024 5.231029 4.918120 5.468141 21 C 8.253112 6.317514 6.466842 6.131351 6.768052 22 C 9.116551 7.394216 7.528692 7.325895 7.875918 23 C 9.111724 7.595086 7.563942 7.518568 7.907952 24 C 8.235266 6.768313 6.540714 6.572196 6.834928 25 C 7.275232 5.577271 5.290902 5.211970 5.527416 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525729 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705519 29 C 4.505568 5.043330 4.345421 5.136837 5.146980 30 C 4.240308 4.364080 3.843954 4.426716 4.675319 31 C 3.591785 3.091886 2.557151 3.118660 3.631001 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809978 5.814146 34 H 4.282799 2.642689 1.921561 2.497052 3.079459 35 H 4.889796 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684353 5.842800 4.953398 5.700137 37 H 8.499243 6.460299 6.755597 6.299392 7.056412 38 H 9.950473 8.249553 8.489066 8.260851 8.862823 39 H 8.485665 7.238719 6.889352 7.048742 7.169150 40 H 6.736955 5.109253 4.582949 4.582316 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330241 6.088012 5.429666 6.191297 6.119750 43 H 4.920553 5.047144 4.693797 5.099734 5.388939 44 H 2.746480 1.091034 2.192448 2.825209 4.236734 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955937 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132548 8.521005 7.886761 11.780871 8.709602 29 C 6.577332 8.975925 8.529583 12.832522 9.505162 30 C 5.863233 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709687 7.846644 6.941180 8.667657 6.993576 33 H 5.682927 7.575821 7.146218 11.145537 7.982342 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678280 6.859642 42 H 7.645711 10.047737 9.610021 13.848983 10.578391 43 H 6.506572 8.755405 8.635982 13.553260 9.826389 44 H 3.375473 5.095155 4.964198 9.808008 6.071037 45 H 2.547183 3.860295 3.476799 8.050772 4.410011 46 H 2.756531 4.804554 4.176143 8.526389 5.058105 47 H 2.705172 4.535835 4.423703 9.433449 5.598736 48 H 3.435112 5.728534 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640952 9.537850 9.292106 8.082242 7.010789 28 C 10.027328 10.922808 10.652762 9.422822 8.377761 29 C 10.787118 11.783689 11.641017 10.465433 9.337208 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742231 8.164420 7.888660 7.145738 6.668360 33 H 8.991491 9.939579 9.986749 9.087202 8.046021 34 H 5.048918 5.935821 5.782126 4.674045 3.489225 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334656 6.366737 42 H 11.866053 12.850360 12.678666 11.483592 10.378625 43 H 10.999373 12.151551 12.255779 11.218363 9.964481 44 H 7.016464 8.170911 8.492082 7.731302 6.503102 45 H 5.328547 6.429546 6.742470 6.043594 4.859883 46 H 6.422611 7.400994 7.263594 6.095651 4.868616 47 H 6.813666 7.961519 8.092944 7.108716 5.797764 48 H 7.822462 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460622 6.260283 7.057581 7.125572 33 H 3.000167 3.427934 3.797849 3.820752 3.430395 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016894 9.192565 37 H 8.274266 9.082177 10.454843 11.099899 10.456303 38 H 9.984005 10.556227 11.941825 12.773665 12.313376 39 H 8.093598 8.125629 9.411447 10.547157 10.529595 40 H 5.852828 6.089154 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467317 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265414 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990294 4.159761 0.000000 34 H 4.430393 4.888535 4.860067 0.000000 35 H 2.817956 7.099215 4.752648 3.499155 0.000000 36 H 7.822151 8.645566 8.506110 5.201006 5.216192 37 H 9.076262 8.204518 9.175982 5.577203 6.812325 38 H 10.968140 8.909821 10.780418 6.957714 8.937253 39 H 9.388496 7.201469 9.357862 4.970934 8.063244 40 H 7.082240 6.331597 7.461516 2.719884 5.603260 41 H 3.370755 5.081256 3.987906 3.169896 4.529554 42 H 3.392128 7.823588 4.583126 6.932386 6.068622 43 H 2.137027 7.935697 3.984626 6.554315 4.568292 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089257 4.593531 3.805503 2.543555 3.046173 46 H 4.263642 7.273944 6.122479 2.643127 3.063190 47 H 4.440394 8.506652 6.753648 3.897126 2.522329 48 H 3.087822 7.768077 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276035 5.403239 42 H 11.085206 12.184462 13.844615 11.523561 9.463381 43 H 9.702901 11.103596 13.066254 11.494730 9.198120 44 H 5.982650 7.017733 8.972876 8.257051 6.076008 45 H 4.760344 5.417559 7.242148 6.630646 4.570563 46 H 5.820733 6.868745 8.433162 6.315196 3.972622 47 H 5.435593 7.015761 8.903299 7.514017 5.114671 48 H 6.733540 8.114915 9.912833 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526569 6.465203 6.100837 4.761352 4.391126 47 H 4.920726 6.937289 6.025600 4.930398 4.837828 48 H 3.563347 5.200213 4.599525 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921523283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377783501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000019 -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1093 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000221 -0.000003039 -0.000002119 2 9 -0.000000295 -0.000001463 -0.000000943 3 9 0.000002424 0.000002890 0.000001464 4 8 0.000000709 0.000000759 0.000000425 5 7 -0.000002112 0.000000753 0.000000963 6 7 -0.000002216 0.000001434 0.000001490 7 7 -0.000002679 0.000002189 0.000002277 8 7 0.000000344 -0.000000902 -0.000000884 9 7 -0.000000341 0.000001587 0.000001196 10 6 -0.000002573 0.000002263 0.000002330 11 6 -0.000002238 0.000001189 0.000001457 12 6 -0.000001378 -0.000000350 0.000000058 13 6 0.000000198 -0.000000073 -0.000000129 14 6 0.000000816 -0.000001227 -0.000001063 15 6 0.000002408 -0.000000991 -0.000001320 16 6 0.000000333 -0.000001596 -0.000001272 17 6 -0.000000591 -0.000002586 -0.000001765 18 6 -0.000000134 -0.000001535 -0.000001024 19 6 -0.000000448 0.000001122 0.000000713 20 6 -0.000000170 -0.000000858 -0.000000561 21 6 -0.000000975 -0.000001327 -0.000000607 22 6 -0.000000902 -0.000000739 -0.000000285 23 6 -0.000000231 0.000000397 0.000000395 24 6 0.000000507 0.000000880 0.000000644 25 6 0.000000659 0.000000216 0.000000053 26 6 0.000000687 0.000000295 0.000000033 27 6 0.000001347 0.000001436 0.000000710 28 6 0.000001745 0.000001796 0.000000918 29 6 0.000001463 0.000001130 0.000000421 30 6 0.000000735 0.000000019 -0.000000165 31 6 0.000000375 -0.000000397 -0.000000287 32 1 -0.000002993 0.000002969 0.000002862 33 1 -0.000002068 0.000000882 0.000001151 34 1 0.000000575 0.000000469 0.000000204 35 1 0.000000456 -0.000001894 -0.000001460 36 1 -0.000000915 -0.000003307 -0.000002114 37 1 -0.000001641 -0.000002130 -0.000001128 38 1 -0.000001677 -0.000001030 -0.000000368 39 1 0.000001089 0.000001741 0.000000959 40 1 0.000001179 0.000000611 0.000000127 41 1 0.000001612 0.000002008 0.000001019 42 1 0.000001742 0.000001464 0.000000605 43 1 0.000000457 -0.000000548 -0.000000522 44 1 -0.000001774 -0.000000948 -0.000000263 45 1 -0.000001726 -0.000000682 -0.000000064 46 1 0.000002799 -0.000000311 -0.000000919 47 1 0.000002849 -0.000001787 -0.000001985 48 1 0.000002788 -0.000000779 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001411 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 0.000000040 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= 2.32D-11 DEPred=-3.97D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.23323288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.464967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972916 6.691895 2 9 0 -2.042504 10.785544 2.824362 3 9 0 2.437564 9.519137 0.032425 4 8 0 1.047525 8.397431 4.476821 5 7 0 1.088603 11.135387 5.110542 6 7 0 2.078625 10.843469 5.978905 7 7 0 2.756047 12.416629 4.498236 8 7 0 -0.525810 7.362371 6.471546 9 7 0 3.815698 4.289733 11.927140 10 6 0 3.051710 11.639117 5.571744 11 6 0 1.512229 12.064742 4.232920 12 6 0 -0.149034 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866029 5.789415 17 6 0 -2.201011 7.294503 8.052839 18 6 0 -0.885712 7.039721 7.759749 19 6 0 3.020128 4.760519 11.221751 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433763 10.050955 22 6 0 0.860689 5.874085 10.893467 23 6 0 2.039614 5.337478 10.355797 24 6 0 2.257453 5.370816 8.971697 25 6 0 1.301093 5.929636 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829054 0.722529 29 6 0 0.361942 10.624945 0.121473 30 6 0 -0.782145 10.938168 0.849586 31 6 0 -0.919450 10.450134 2.139853 32 1 0 4.009142 11.663310 6.073734 33 1 0 0.888007 12.447574 3.438005 34 1 0 0.883796 7.976153 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738603 7.100012 8.970175 37 1 0 -0.983340 6.870300 10.480070 38 1 0 0.701978 5.856557 11.966864 39 1 0 3.172396 4.956715 8.560377 40 1 0 1.461706 5.952111 7.064897 41 1 0 1.964095 8.734179 2.460253 42 1 0 0.507702 10.988511 -0.889985 43 1 0 -1.569454 11.556179 0.430747 44 1 0 -0.968715 11.062317 4.851977 45 1 0 -0.299207 10.072563 6.164123 46 1 0 -0.480891 6.483537 3.640661 47 1 0 -2.257135 6.472961 3.592364 48 1 0 -1.339858 7.401343 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402616 3.892665 5.497202 2.810640 0.000000 6 N 5.873943 5.190203 6.102731 3.050005 1.348857 7 N 7.592635 5.337451 5.332951 4.367317 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624368 13.066376 8.946687 10.038230 10 C 7.160592 5.850445 5.962848 3.965368 2.078519 11 C 6.566304 4.031936 4.998051 3.704674 1.346617 12 C 4.052635 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880977 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850732 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187575 11.508575 12.173120 7.912797 9.039724 20 C 3.981366 7.578753 9.445942 4.705142 5.949940 21 C 4.703011 8.659505 10.782491 6.017749 6.920561 22 C 6.077384 9.882379 11.564392 6.897501 7.821475 23 C 6.762400 10.152222 11.145252 6.701485 7.876095 24 C 6.290489 9.251953 9.856551 5.552318 7.035980 25 C 4.973135 7.936507 8.936843 4.422029 6.025532 26 C 5.250405 2.378007 3.626311 2.353176 2.973480 27 C 6.422947 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584562 29 C 7.841010 3.621154 2.353497 4.939727 5.067484 30 C 6.915760 2.347666 3.612191 4.791646 4.657717 31 C 5.583096 1.357314 4.071554 3.680218 3.650595 32 H 7.942117 6.924688 6.600360 4.689059 3.120255 33 H 6.760039 3.424441 4.751300 4.184285 2.135286 34 H 4.108079 4.774543 5.743735 0.976449 3.174343 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607933 6.017332 6.769677 37 H 4.429222 8.663765 11.308060 6.518860 7.163502 38 H 6.780964 10.743019 12.603872 7.916829 8.661680 39 H 7.116277 9.699087 9.699569 5.747088 7.376961 40 H 4.908821 7.322821 7.945542 3.584588 5.552033 41 H 6.564430 4.515917 2.595127 2.240546 3.681890 42 H 8.880129 4.510113 2.595046 5.983955 6.030368 43 H 7.353747 2.558719 4.512693 5.761683 5.398408 44 H 4.128045 2.311028 6.100182 3.362675 2.074790 45 H 3.458515 3.834244 6.737501 2.732534 2.040991 46 H 4.225579 4.648897 5.545414 2.588090 5.124800 47 H 3.521834 4.385688 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930926 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375365 6.341140 0.000000 9 N 9.019445 11.061551 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746189 0.000000 11 C 2.204717 1.319584 5.592614 11.178451 2.084132 12 C 2.423553 3.593246 3.340199 9.959940 3.460160 13 C 3.273619 4.331230 2.941166 9.944820 4.230188 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160427 10.332943 6.692419 16 C 4.670917 6.373353 1.303110 8.881513 5.928009 17 C 5.933940 7.965161 2.304646 7.761420 7.254142 18 C 5.140740 7.267119 1.375900 6.858049 6.437787 19 C 8.085552 10.192713 6.473620 1.162818 8.901612 20 C 5.499940 7.730939 2.454549 5.391183 6.706132 21 C 6.380870 8.643395 3.723888 4.831690 7.550385 22 C 7.094439 9.343245 4.867315 3.508665 8.145974 23 C 7.033822 9.216218 5.076317 2.592560 7.976350 24 C 6.240090 8.360857 4.238349 3.511625 7.175105 25 C 5.423056 7.579029 2.857528 4.834712 6.499659 26 C 3.993687 4.247015 4.401535 11.272725 4.574383 27 C 4.331003 4.251176 5.169164 11.432371 4.625706 28 C 5.405811 4.795038 6.524593 12.744362 5.455664 29 C 6.107722 5.300748 7.194159 13.836081 6.161887 30 C 5.873916 5.293137 6.667718 13.713280 6.122789 31 C 4.886870 4.789401 5.334116 12.496526 5.381605 32 H 2.099530 2.149402 6.262756 9.416445 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170852 4.892413 1.907554 8.095985 4.262601 35 H 5.080705 6.104595 3.318466 10.928646 6.122773 36 H 6.794620 8.857529 3.347899 7.720115 8.104352 37 H 6.739599 8.973690 4.064447 5.637740 7.944489 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520292 8.504390 4.881304 3.491962 7.321270 40 H 5.048303 7.074819 2.508211 5.652096 6.090949 41 H 4.104039 4.282640 4.916498 10.620898 4.393512 42 H 7.047730 6.010616 8.270984 14.835605 6.974898 43 H 6.678210 5.999567 7.427548 14.627650 6.913167 44 H 3.256401 3.979089 4.063098 10.900295 4.124873 45 H 2.506529 4.195760 2.736969 9.142535 3.746151 46 H 5.570235 6.812840 2.964503 9.588492 6.541281 47 H 6.602707 7.828140 3.475375 10.541076 7.667525 48 H 6.034203 6.809735 4.161721 11.278795 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730085 4.783748 3.914677 4.694593 18 C 6.590863 4.327565 4.230882 3.663403 4.349265 19 C 10.221017 8.882974 8.861727 8.894289 9.233789 20 C 7.277394 5.294034 5.231030 4.918119 5.468130 21 C 8.253112 6.317520 6.466842 6.131351 6.768045 22 C 9.116557 7.394228 7.528693 7.325894 7.875907 23 C 9.111742 7.595106 7.563947 7.518565 7.907934 24 C 8.235291 6.768338 6.540722 6.572193 6.834907 25 C 7.275251 5.577292 5.290908 5.211967 5.527397 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505572 5.043330 4.345421 5.136836 5.146979 30 C 4.240314 4.364080 3.843954 4.426715 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814143 34 H 4.282798 2.642695 1.921562 2.497051 3.079453 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072155 5.684334 5.842791 4.953398 5.700146 37 H 8.499234 6.460297 6.755593 6.299393 7.056411 38 H 9.950475 8.249562 8.489066 8.260851 8.862813 39 H 8.485699 7.238750 6.889362 7.048738 7.169124 40 H 6.736981 5.109278 4.582959 4.582311 4.738364 41 H 3.799892 3.793032 2.719514 3.876426 3.841879 42 H 5.330244 6.088012 5.429666 6.191296 6.119750 43 H 4.920561 5.047144 4.693797 5.099733 5.388938 44 H 2.746483 1.091034 2.192448 2.825210 4.236734 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720987 10.219638 6.713637 27 C 4.871668 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577331 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709680 7.846613 6.941169 8.667685 6.993575 33 H 5.682925 7.575807 7.146217 11.145557 7.982348 34 H 2.442890 4.162612 3.138758 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251179 9.678276 6.859638 42 H 7.645710 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375473 5.095144 4.964202 9.808035 6.071050 45 H 2.547179 3.860275 3.476801 8.050801 4.410026 46 H 2.756530 4.804559 4.176135 8.526362 5.058090 47 H 2.705174 4.535848 4.423700 9.433425 5.598725 48 H 3.435112 5.728540 5.400638 10.196869 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864574 6.662479 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119143 9.086599 7.831769 32 H 7.742217 8.164417 7.888679 7.145774 6.668387 33 H 8.991494 9.939587 9.986766 9.087223 8.046037 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973111 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378625 43 H 10.999375 12.151555 12.255783 11.218367 9.964484 44 H 7.016475 8.170928 8.492105 7.731328 6.503124 45 H 5.328556 6.429562 6.742496 6.043626 4.859911 46 H 6.422598 7.400977 7.263569 6.095623 4.868591 47 H 6.813660 7.961506 8.092923 7.108689 5.797740 48 H 7.822455 8.914988 8.895384 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260299 7.057598 7.125586 33 H 3.000161 3.427922 3.797837 3.820747 3.430397 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016889 9.192558 37 H 8.274262 9.082170 10.454836 11.099896 10.456302 38 H 9.984003 10.556221 11.941819 12.773663 12.313378 39 H 8.093605 8.125632 9.411449 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441327 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008660 45 H 3.452445 4.467317 5.684740 6.103758 5.406182 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990296 4.159761 0.000000 34 H 4.430393 4.888539 4.860063 0.000000 35 H 2.817955 7.099217 4.752651 3.499154 0.000000 36 H 7.822143 8.645526 8.506093 5.200998 5.216192 37 H 9.076261 8.204488 9.175979 5.577194 6.812330 38 H 10.968142 8.909809 10.780424 6.957708 8.937257 39 H 9.388503 7.201525 9.357889 4.970943 8.063243 40 H 7.082244 6.331638 7.461536 2.719896 5.603257 41 H 3.370755 5.081267 3.987890 3.169894 4.529554 42 H 3.392128 7.823607 4.583121 6.932386 6.068621 43 H 2.137027 7.935711 3.984633 6.554314 4.568290 44 H 2.780794 5.160712 2.713977 3.632725 2.584773 45 H 4.089256 4.593530 3.805505 2.543564 3.046171 46 H 4.263643 7.273946 6.122474 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522328 48 H 3.087822 7.768081 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012457 7.276038 5.403244 42 H 11.085201 12.184459 13.844612 11.523563 9.463382 43 H 9.702894 11.103598 13.066258 11.494736 9.198123 44 H 5.982634 7.017738 8.972891 8.257082 6.076032 45 H 4.760319 5.417557 7.242161 6.630684 4.570595 46 H 5.820741 6.868738 8.433145 6.315164 3.972592 47 H 5.435610 7.015763 8.903290 7.513985 5.114641 48 H 6.733549 8.114914 9.912823 8.025286 5.639143 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056917 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761353 4.391125 47 H 4.920727 6.937288 6.025597 4.930399 4.837826 48 H 3.563346 5.200212 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922141556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378401698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000340 -0.000003044 -0.000002108 2 9 -0.000000341 -0.000001425 -0.000000967 3 9 0.000002414 0.000002887 0.000001475 4 8 0.000000678 0.000000849 0.000000385 5 7 -0.000001825 0.000000623 0.000001017 6 7 -0.000002306 0.000001268 0.000001568 7 7 -0.000002690 0.000002260 0.000002249 8 7 0.000000367 -0.000000950 -0.000000616 9 7 -0.000000298 0.000001548 0.000001247 10 6 -0.000002777 0.000002263 0.000002213 11 6 -0.000002228 0.000001319 0.000001417 12 6 -0.000001386 -0.000000303 0.000000153 13 6 0.000000233 -0.000000152 -0.000000131 14 6 0.000000877 -0.000001189 -0.000001088 15 6 0.000002416 -0.000001032 -0.000001322 16 6 0.000000404 -0.000001651 -0.000001218 17 6 -0.000000444 -0.000002758 -0.000001784 18 6 -0.000000139 -0.000001454 -0.000001057 19 6 -0.000000237 0.000001045 0.000000879 20 6 -0.000000211 -0.000000842 -0.000000567 21 6 -0.000001027 -0.000001276 -0.000000750 22 6 -0.000001137 -0.000000649 -0.000000190 23 6 -0.000000264 0.000000404 0.000000361 24 6 0.000000557 0.000000885 0.000000396 25 6 0.000000471 0.000000288 0.000000025 26 6 0.000000677 0.000000342 0.000000084 27 6 0.000001412 0.000001428 0.000000652 28 6 0.000001746 0.000001831 0.000000821 29 6 0.000001433 0.000001124 0.000000481 30 6 0.000000753 0.000000025 -0.000000184 31 6 0.000000386 -0.000000339 -0.000000410 32 1 -0.000003009 0.000002932 0.000002844 33 1 -0.000002075 0.000000870 0.000001142 34 1 0.000000487 0.000000499 0.000000220 35 1 0.000000458 -0.000001870 -0.000001460 36 1 -0.000000909 -0.000003293 -0.000002160 37 1 -0.000001614 -0.000002153 -0.000001143 38 1 -0.000001665 -0.000001046 -0.000000309 39 1 0.000001155 0.000001732 0.000000958 40 1 0.000001201 0.000000615 0.000000165 41 1 0.000001624 0.000001968 0.000001017 42 1 0.000001742 0.000001457 0.000000624 43 1 0.000000488 -0.000000556 -0.000000509 44 1 -0.000001756 -0.000000983 -0.000000244 45 1 -0.000001708 -0.000000665 -0.000000057 46 1 0.000002801 -0.000000298 -0.000000904 47 1 0.000002828 -0.000001782 -0.000001973 48 1 0.000002774 -0.000000754 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001411 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 0.000000037 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= -7.28D-11 DEPred=-6.46D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.86049053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 -0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.529411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691884 2 9 0 -2.042498 10.785556 2.824372 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397418 4.476814 5 7 0 1.088615 11.135374 5.110541 6 7 0 2.078645 10.843446 5.978892 7 7 0 2.756056 12.416619 4.498232 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289771 11.927157 10 6 0 3.051727 11.639096 5.571730 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149024 10.399694 5.133797 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367154 7.088609 3.437481 16 6 0 -1.515318 7.866023 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860682 5.874089 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370840 8.971706 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722527 29 6 0 0.361940 10.624957 0.121477 30 6 0 -0.782143 10.938183 0.849595 31 6 0 -0.919448 10.450143 2.139859 32 1 0 4.009164 11.663282 6.073710 33 1 0 0.888006 12.447577 3.438019 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738617 7.099969 8.970159 37 1 0 -0.983358 6.870283 10.480065 38 1 0 0.701965 5.856556 11.966866 39 1 0 3.172413 4.956752 8.560390 40 1 0 1.461718 5.952129 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507700 10.988527 -0.889979 43 1 0 -1.569450 11.556200 0.430761 44 1 0 -0.968704 11.062312 4.851989 45 1 0 -0.299192 10.072551 6.164127 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592358 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402641 3.892661 5.497197 2.810641 0.000000 6 N 5.873973 5.190200 6.102717 3.050001 1.348857 7 N 7.592661 5.337443 5.332947 4.367324 2.190175 8 N 2.554329 5.226892 7.409152 2.743293 4.323684 9 N 9.347557 12.624359 13.066382 8.946687 10.038205 10 C 7.160621 5.850439 5.962834 3.965369 2.078518 11 C 6.566326 4.031929 4.998054 3.704682 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234382 17 C 1.716066 6.288843 9.528509 4.955542 5.850751 18 C 2.542776 6.302968 8.769451 4.044555 5.262199 19 C 8.187575 11.508567 12.173126 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659501 10.782498 6.017754 6.920560 22 C 6.077383 9.882373 11.564399 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856554 5.552314 7.035955 25 C 4.973135 7.936502 8.936845 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973477 27 C 6.422952 3.628575 2.350430 2.641042 3.578214 28 C 7.600882 4.085240 1.343368 4.027731 4.584557 29 C 7.841015 3.621154 2.353497 4.939728 5.067478 30 C 6.915767 2.347666 3.612191 4.791647 4.657712 31 C 5.583104 1.357314 4.071554 3.680218 3.650590 32 H 7.942148 6.924682 6.600342 4.689058 3.120254 33 H 6.760056 3.424432 4.751313 4.184295 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607937 6.017340 6.769701 37 H 4.429220 8.663762 11.308067 6.518868 7.163510 38 H 6.780963 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699571 5.747081 7.376927 40 H 4.908822 7.322817 7.945543 3.584579 5.552006 41 H 6.564433 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030362 43 H 7.353755 2.558719 4.512692 5.761683 5.398402 44 H 4.128065 2.311030 6.100184 3.362675 2.074789 45 H 3.458544 3.834248 6.737499 2.732533 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521811 4.385689 6.632689 3.925127 5.936079 48 H 4.644694 3.483510 4.930928 3.323392 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019417 11.061529 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746163 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820099 3.160437 10.332962 6.692418 16 C 4.670923 6.373359 1.303110 8.881513 5.928015 17 C 5.933967 7.965184 2.304645 7.761420 7.254169 18 C 5.140748 7.267126 1.375900 6.858050 6.437797 19 C 8.085526 10.192694 6.473620 1.162818 8.901590 20 C 5.499937 7.730938 2.454549 5.391183 6.706132 21 C 6.380876 8.643400 3.723888 4.831690 7.550394 22 C 7.094436 9.343244 4.867315 3.508665 8.145975 23 C 7.033802 9.216204 5.076317 2.592560 7.976334 24 C 6.240058 8.360835 4.238350 3.511626 7.175077 25 C 5.423031 7.579013 2.857529 4.834713 6.499639 26 C 3.993679 4.247013 4.401534 11.272723 4.574376 27 C 4.330992 4.251175 5.169165 11.432373 4.625697 28 C 5.405798 4.795033 6.524594 12.744365 5.455652 29 C 6.107710 5.300738 7.194160 13.836081 6.161873 30 C 5.873906 5.293126 6.667718 13.713276 6.122776 31 C 4.886862 4.789393 5.334115 12.496521 5.381596 32 H 2.099530 2.149401 6.262754 9.416418 1.081321 33 H 3.232166 2.148167 6.087731 12.132051 3.144527 34 H 3.170845 4.892415 1.907554 8.095984 4.262599 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794653 8.857557 3.347899 7.720114 8.104386 37 H 6.739618 8.973705 4.064446 5.637740 7.944510 38 H 7.913289 10.150576 5.828675 3.485938 8.936270 39 H 6.520248 8.504357 4.881305 3.491963 7.321228 40 H 5.048267 7.074796 2.508213 5.652096 6.090919 41 H 4.104029 4.282644 4.916499 10.620903 4.393506 42 H 7.047717 6.010605 8.270986 14.835606 6.974883 43 H 6.678202 5.999554 7.427547 14.627645 6.913154 44 H 3.256401 3.979087 4.063086 10.900269 4.124872 45 H 2.506531 4.195760 2.736955 9.142506 3.746152 46 H 5.570233 6.812843 2.964517 9.588519 6.541281 47 H 6.602706 7.828142 3.475386 10.541100 7.667525 48 H 6.034200 6.809735 4.161730 11.278816 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590867 4.327564 4.230883 3.663404 4.349269 19 C 10.220998 8.882953 8.861722 8.894292 9.233808 20 C 7.277390 5.294024 5.231029 4.918120 5.468140 21 C 8.253112 6.317514 6.466842 6.131351 6.768052 22 C 9.116551 7.394216 7.528692 7.325894 7.875918 23 C 9.111726 7.595087 7.563943 7.518567 7.907951 24 C 8.235270 6.768315 6.540715 6.572196 6.834927 25 C 7.275235 5.577273 5.290903 5.211970 5.527414 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505568 5.043330 4.345421 5.136837 5.146980 30 C 4.240308 4.364080 3.843954 4.426716 4.675319 31 C 3.591784 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282800 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700137 37 H 8.499241 6.460297 6.755596 6.299391 7.056412 38 H 9.950472 8.249553 8.489066 8.260851 8.862823 39 H 8.485671 7.238722 6.889353 7.048742 7.169148 40 H 6.736960 5.109256 4.582951 4.582316 4.738386 41 H 3.799900 3.793032 2.719514 3.876426 3.841879 42 H 5.330240 6.088012 5.429666 6.191297 6.119751 43 H 4.920552 5.047144 4.693797 5.099734 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521005 7.886761 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196121 7.934670 12.657106 9.049310 31 C 4.511316 6.823773 6.573835 11.418089 7.715333 32 H 6.709687 7.846643 6.941181 8.667662 6.993578 33 H 5.682927 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138761 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678280 6.859642 42 H 7.645712 10.047737 9.610021 13.848984 10.578391 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375472 5.095154 4.964197 9.808010 6.071037 45 H 2.547183 3.860294 3.476799 8.050774 4.410012 46 H 2.756531 4.804555 4.176142 8.526387 5.058104 47 H 2.705173 4.535837 4.423703 9.433448 5.598735 48 H 3.435112 5.728535 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010789 28 C 10.027328 10.922807 10.652762 9.422822 8.377762 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742231 8.164421 7.888664 7.145744 6.668365 33 H 8.991491 9.939579 9.986752 9.087206 8.046024 34 H 5.048917 5.935820 5.782127 4.674046 3.489226 35 H 6.796923 8.063652 8.385672 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366738 42 H 11.866053 12.850359 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016464 8.170912 8.492084 7.731305 6.503104 45 H 5.328547 6.429547 6.742471 6.043597 4.859886 46 H 6.422611 7.400994 7.263592 6.095649 4.868614 47 H 6.813666 7.961518 8.092942 7.108713 5.797762 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460622 6.260282 7.057580 7.125572 33 H 3.000166 3.427933 3.797848 3.820751 3.430395 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591884 10.016894 9.192564 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089155 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973683 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421691 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888536 4.860067 0.000000 35 H 2.817956 7.099215 4.752647 3.499155 0.000000 36 H 7.822150 8.645564 8.506108 5.201006 5.216192 37 H 9.076261 8.204516 9.175981 5.577202 6.812325 38 H 10.968140 8.909821 10.780417 6.957713 8.937253 39 H 9.388497 7.201477 9.357866 4.970936 8.063245 40 H 7.082241 6.331604 7.461520 2.719886 5.603260 41 H 3.370755 5.081257 3.987905 3.169895 4.529554 42 H 3.392128 7.823587 4.583124 6.932386 6.068623 43 H 2.137027 7.935696 3.984626 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089257 4.593531 3.805503 2.543556 3.046173 46 H 4.263642 7.273945 6.122479 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523562 9.463383 43 H 9.702900 11.103596 13.066254 11.494731 9.198122 44 H 5.982648 7.017732 8.972876 8.257055 6.076011 45 H 4.760342 5.417557 7.242148 6.630650 4.570567 46 H 5.820733 6.868745 8.433161 6.315194 3.972620 47 H 5.435595 7.015762 8.903299 7.514015 5.114668 48 H 6.733541 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930398 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921339982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377600199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000022 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000134 -0.000003058 -0.000002141 2 9 -0.000000288 -0.000001463 -0.000000950 3 9 0.000002446 0.000002884 0.000001445 4 8 0.000000691 0.000000756 0.000000432 5 7 -0.000002143 0.000000790 0.000000926 6 7 -0.000002216 0.000001434 0.000001498 7 7 -0.000002681 0.000002190 0.000002272 8 7 0.000000352 -0.000000851 -0.000001042 9 7 -0.000000412 0.000001630 0.000001131 10 6 -0.000002541 0.000002270 0.000002331 11 6 -0.000002254 0.000001160 0.000001476 12 6 -0.000001398 -0.000000366 0.000000051 13 6 0.000000198 -0.000000030 -0.000000150 14 6 0.000000792 -0.000001228 -0.000001008 15 6 0.000002409 -0.000000989 -0.000001322 16 6 0.000000268 -0.000001578 -0.000001297 17 6 -0.000000680 -0.000002552 -0.000001771 18 6 -0.000000159 -0.000001564 -0.000000924 19 6 -0.000000198 0.000000970 0.000000932 20 6 -0.000000158 -0.000000861 -0.000000571 21 6 -0.000000991 -0.000001325 -0.000000566 22 6 -0.000000985 -0.000000702 -0.000000250 23 6 -0.000000331 0.000000457 0.000000320 24 6 0.000000522 0.000000883 0.000000541 25 6 0.000000686 0.000000207 0.000000032 26 6 0.000000721 0.000000290 0.000000002 27 6 0.000001286 0.000001451 0.000000745 28 6 0.000001744 0.000001778 0.000000958 29 6 0.000001476 0.000001131 0.000000394 30 6 0.000000697 0.000000029 -0.000000145 31 6 0.000000416 -0.000000437 -0.000000241 32 1 -0.000002986 0.000002969 0.000002868 33 1 -0.000002060 0.000000884 0.000001160 34 1 0.000000592 0.000000473 0.000000199 35 1 0.000000479 -0.000001917 -0.000001456 36 1 -0.000000917 -0.000003317 -0.000002092 37 1 -0.000001653 -0.000002123 -0.000001124 38 1 -0.000001667 -0.000001036 -0.000000341 39 1 0.000001122 0.000001727 0.000000964 40 1 0.000001181 0.000000613 0.000000099 41 1 0.000001613 0.000002015 0.000001009 42 1 0.000001743 0.000001471 0.000000592 43 1 0.000000452 -0.000000542 -0.000000527 44 1 -0.000001747 -0.000000957 -0.000000253 45 1 -0.000001723 -0.000000681 -0.000000073 46 1 0.000002793 -0.000000313 -0.000000924 47 1 0.000002855 -0.000001787 -0.000001989 48 1 0.000002788 -0.000000787 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001411 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 0.000000047 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= 5.09D-11 DEPred=-5.53D-12 R=-9.21D+00 Trust test=-9.21D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.55213997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00000 -0.00000 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00000 -0.00000 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.571118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972919 6.691896 2 9 0 -2.042504 10.785542 2.824361 3 9 0 2.437565 9.519137 0.032425 4 8 0 1.047526 8.397432 4.476822 5 7 0 1.088602 11.135389 5.110541 6 7 0 2.078624 10.843472 5.978906 7 7 0 2.756046 12.416630 4.498236 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815697 4.289729 11.927139 10 6 0 3.051708 11.639120 5.571745 11 6 0 1.512228 12.064743 4.232919 12 6 0 -0.149034 10.399704 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311799 4.361174 15 6 0 -1.367140 7.088603 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294506 8.052840 18 6 0 -0.885712 7.039722 7.759750 19 6 0 3.020127 4.760516 11.221750 20 6 0 0.115655 6.462883 8.663408 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874085 10.893467 23 6 0 2.039614 5.337476 10.355796 24 6 0 2.257452 5.370813 8.971696 25 6 0 1.301092 5.929634 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361942 10.624944 0.121472 30 6 0 -0.782145 10.938167 0.849586 31 6 0 -0.919450 10.450133 2.139852 32 1 0 4.009140 11.663314 6.073735 33 1 0 0.888007 12.447574 3.438004 34 1 0 0.883797 7.976154 5.342368 35 1 0 -2.247596 8.940679 4.114300 36 1 0 -2.738603 7.100015 8.970176 37 1 0 -0.983338 6.870303 10.480071 38 1 0 0.701980 5.856558 11.966865 39 1 0 3.172394 4.956711 8.560376 40 1 0 1.461704 5.952108 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507703 10.988510 -0.889986 43 1 0 -1.569454 11.556177 0.430746 44 1 0 -0.968716 11.062317 4.851976 45 1 0 -0.299208 10.072564 6.164123 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257133 6.472961 3.592364 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892664 5.497202 2.810640 0.000000 6 N 5.873941 5.190203 6.102731 3.050005 1.348857 7 N 7.592634 5.337452 5.332951 4.367317 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323693 9 N 9.347558 12.624369 13.066376 8.946688 10.038233 10 C 7.160590 5.850445 5.962848 3.965368 2.078519 11 C 6.566302 4.031936 4.998050 3.704674 1.346617 12 C 4.052633 3.011241 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928044 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850731 18 C 2.542776 6.302968 8.769447 4.044551 5.262196 19 C 8.187576 11.508576 12.173120 7.912798 9.039727 20 C 3.981366 7.578753 9.445941 4.705142 5.949941 21 C 4.703011 8.659505 10.782490 6.017748 6.920561 22 C 6.077384 9.882379 11.564391 6.897500 7.821476 23 C 6.762400 10.152223 11.145252 6.701485 7.876098 24 C 6.290489 9.251954 9.856551 5.552318 7.035983 25 C 4.973135 7.936507 8.936842 4.422030 6.025535 26 C 5.250404 2.378007 3.626311 2.353176 2.973480 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584562 29 C 7.841009 3.621154 2.353497 4.939727 5.067484 30 C 6.915759 2.347666 3.612191 4.791646 4.657717 31 C 5.583095 1.357314 4.071554 3.680218 3.650595 32 H 7.942115 6.924689 6.600361 4.689060 3.120255 33 H 6.760038 3.424441 4.751299 4.184285 2.135286 34 H 4.108079 4.774543 5.743734 0.976449 3.174343 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607933 6.017332 6.769676 37 H 4.429222 8.663765 11.308059 6.518859 7.163501 38 H 6.780965 10.743019 12.603872 7.916829 8.661680 39 H 7.116277 9.699088 9.699569 5.747089 7.376965 40 H 4.908821 7.322821 7.945543 3.584589 5.552036 41 H 6.564429 4.515916 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030368 43 H 7.353747 2.558719 4.512693 5.761683 5.398408 44 H 4.128043 2.311028 6.100182 3.362675 2.074790 45 H 3.458513 3.834244 6.737501 2.732534 2.040991 46 H 4.225580 4.648897 5.545414 2.588090 5.124800 47 H 3.521835 4.385688 6.632688 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375366 6.341141 0.000000 9 N 9.019449 11.061555 7.619272 0.000000 10 C 1.321260 1.358072 5.647907 9.746193 0.000000 11 C 2.204717 1.319584 5.592615 11.178454 2.084132 12 C 2.423553 3.593246 3.340200 9.959942 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678487 15 C 5.694834 6.820097 3.160426 10.332941 6.692419 16 C 4.670917 6.373353 1.303110 8.881513 5.928009 17 C 5.933939 7.965160 2.304646 7.761421 7.254141 18 C 5.140740 7.267119 1.375900 6.858050 6.437787 19 C 8.085555 10.192716 6.473620 1.162818 8.901615 20 C 5.499942 7.730940 2.454549 5.391183 6.706133 21 C 6.380870 8.643395 3.723888 4.831690 7.550385 22 C 7.094440 9.343246 4.867315 3.508665 8.145975 23 C 7.033824 9.216220 5.076317 2.592560 7.976353 24 C 6.240094 8.360860 4.238349 3.511625 7.175109 25 C 5.423059 7.579032 2.857528 4.834713 6.499662 26 C 3.993687 4.247016 4.401535 11.272726 4.574383 27 C 4.331003 4.251176 5.169163 11.432371 4.625706 28 C 5.405811 4.795038 6.524593 12.744362 5.455665 29 C 6.107723 5.300748 7.194159 13.836081 6.161888 30 C 5.873916 5.293137 6.667718 13.713281 6.122789 31 C 4.886870 4.789401 5.334116 12.496527 5.381605 32 H 2.099530 2.149402 6.262757 9.416449 1.081321 33 H 3.232165 2.148167 6.087736 12.132074 3.144527 34 H 3.170853 4.892414 1.907554 8.095985 4.262602 35 H 5.080705 6.104595 3.318466 10.928647 6.122774 36 H 6.794618 8.857528 3.347900 7.720116 8.104351 37 H 6.739598 8.973689 4.064448 5.637740 7.944488 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520297 8.504394 4.881304 3.491962 7.321276 40 H 5.048307 7.074823 2.508211 5.652096 6.090954 41 H 4.104040 4.282640 4.916498 10.620898 4.393513 42 H 7.047730 6.010616 8.270984 14.835605 6.974899 43 H 6.678211 5.999567 7.427548 14.627651 6.913167 44 H 3.256400 3.979089 4.063099 10.900298 4.124873 45 H 2.506529 4.195760 2.736970 9.142537 3.746151 46 H 5.570236 6.812840 2.964502 9.588490 6.541282 47 H 6.602707 7.828140 3.475374 10.541074 7.667525 48 H 6.034204 6.809735 4.161720 11.278794 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730085 4.783748 3.914677 4.694593 18 C 6.590864 4.327566 4.230882 3.663403 4.349265 19 C 10.221020 8.882976 8.861728 8.894289 9.233788 20 C 7.277395 5.294035 5.231031 4.918119 5.468129 21 C 8.253112 6.317520 6.466842 6.131351 6.768044 22 C 9.116558 7.394229 7.528693 7.325894 7.875906 23 C 9.111744 7.595107 7.563948 7.518565 7.907933 24 C 8.235294 6.768340 6.540722 6.572193 6.834905 25 C 7.275254 5.577294 5.290909 5.211967 5.527395 26 C 3.188175 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786863 4.705519 29 C 4.505571 5.043330 4.345421 5.136836 5.146979 30 C 4.240314 4.364080 3.843954 4.426715 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156200 6.579650 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282799 2.642695 1.921562 2.497051 3.079453 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684333 5.842791 4.953398 5.700146 37 H 8.499233 6.460297 6.755593 6.299393 7.056411 38 H 9.950476 8.249562 8.489066 8.260851 8.862813 39 H 8.485703 7.238752 6.889363 7.048738 7.169122 40 H 6.736984 5.109281 4.582960 4.582311 4.738362 41 H 3.799892 3.793032 2.719514 3.876426 3.841880 42 H 5.330244 6.088012 5.429666 6.191296 6.119750 43 H 4.920561 5.047144 4.693797 5.099733 5.388938 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713637 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573834 11.418094 7.715334 32 H 6.709680 7.846612 6.941169 8.667689 6.993577 33 H 5.682925 7.575806 7.146217 11.145560 7.982349 34 H 2.442890 4.162612 3.138757 7.033589 3.729522 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678276 6.859638 42 H 7.645710 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375472 5.095143 4.964203 9.808037 6.071051 45 H 2.547179 3.860274 3.476801 8.050804 4.410027 46 H 2.756530 4.804560 4.176135 8.526360 5.058089 47 H 2.705174 4.535849 4.423699 9.433423 5.598723 48 H 3.435112 5.728541 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010790 28 C 10.027323 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388507 10.305497 9.085038 31 C 8.911248 10.036676 10.119143 9.086599 7.831770 32 H 7.742217 8.164418 7.888682 7.145779 6.668391 33 H 8.991494 9.939588 9.986768 9.087226 8.046039 34 H 5.048912 5.935817 5.782127 4.674051 3.489231 35 H 6.796926 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378626 43 H 10.999375 12.151555 12.255784 11.218368 9.964484 44 H 7.016476 8.170929 8.492107 7.731331 6.503126 45 H 5.328557 6.429563 6.742498 6.043629 4.859914 46 H 6.422598 7.400975 7.263568 6.095621 4.868589 47 H 6.813659 7.961505 8.092921 7.108686 5.797738 48 H 7.822454 8.914987 8.895383 7.770269 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260300 7.057598 7.125587 33 H 3.000160 3.427921 3.797837 3.820747 3.430397 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454836 11.099895 10.456302 38 H 9.984003 10.556221 11.941818 12.773662 12.313378 39 H 8.093606 8.125633 9.411449 10.547161 10.529600 40 H 5.852834 6.089158 7.434673 8.441328 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467317 5.684740 6.103758 5.406182 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990296 4.159761 0.000000 34 H 4.430393 4.888540 4.860064 0.000000 35 H 2.817955 7.099217 4.752651 3.499155 0.000000 36 H 7.822143 8.645525 8.506092 5.200998 5.216192 37 H 9.076261 8.204486 9.175979 5.577194 6.812330 38 H 10.968142 8.909809 10.780425 6.957708 8.937258 39 H 9.388503 7.201531 9.357892 4.970944 8.063243 40 H 7.082244 6.331643 7.461538 2.719897 5.603257 41 H 3.370755 5.081268 3.987889 3.169894 4.529554 42 H 3.392128 7.823607 4.583121 6.932386 6.068621 43 H 2.137027 7.935711 3.984633 6.554314 4.568290 44 H 2.780794 5.160711 2.713977 3.632725 2.584773 45 H 4.089256 4.593530 3.805505 2.543564 3.046171 46 H 4.263643 7.273947 6.122474 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522328 48 H 3.087822 7.768082 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012456 7.276039 5.403244 42 H 11.085200 12.184458 13.844612 11.523563 9.463383 43 H 9.702893 11.103598 13.066258 11.494736 9.198123 44 H 5.982633 7.017738 8.972892 8.257085 6.076035 45 H 4.760318 5.417557 7.242161 6.630687 4.570598 46 H 5.820741 6.868737 8.433144 6.315161 3.972590 47 H 5.435611 7.015764 8.903289 7.513982 5.114638 48 H 6.733549 8.114913 9.912823 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056917 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761353 4.391125 47 H 4.920727 6.937288 6.025597 4.930399 4.837826 48 H 3.563346 5.200212 4.599525 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921693609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377953754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1404 159. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000375 -0.000003039 -0.000002094 2 9 -0.000000331 -0.000001428 -0.000000973 3 9 0.000002407 0.000002886 0.000001483 4 8 0.000000704 0.000000856 0.000000368 5 7 -0.000001784 0.000000621 0.000001029 6 7 -0.000002312 0.000001260 0.000001570 7 7 -0.000002695 0.000002262 0.000002242 8 7 0.000000419 -0.000000995 -0.000000532 9 7 -0.000000273 0.000001534 0.000001269 10 6 -0.000002806 0.000002254 0.000002209 11 6 -0.000002217 0.000001324 0.000001420 12 6 -0.000001365 -0.000000302 0.000000152 13 6 0.000000228 -0.000000166 -0.000000107 14 6 0.000000882 -0.000001192 -0.000001112 15 6 0.000002417 -0.000001026 -0.000001316 16 6 0.000000380 -0.000001651 -0.000001192 17 6 -0.000000399 -0.000002766 -0.000001807 18 6 -0.000000140 -0.000001447 -0.000001070 19 6 -0.000000329 0.000001098 0.000000798 20 6 -0.000000218 -0.000000834 -0.000000546 21 6 -0.000001016 -0.000001279 -0.000000794 22 6 -0.000001109 -0.000000660 -0.000000215 23 6 -0.000000249 0.000000398 0.000000360 24 6 0.000000556 0.000000880 0.000000447 25 6 0.000000452 0.000000295 0.000000049 26 6 0.000000638 0.000000355 0.000000111 27 6 0.000001459 0.000001410 0.000000628 28 6 0.000001751 0.000001845 0.000000779 29 6 0.000001401 0.000001133 0.000000504 30 6 0.000000770 0.000000012 -0.000000177 31 6 0.000000342 -0.000000290 -0.000000463 32 1 -0.000003007 0.000002930 0.000002844 33 1 -0.000002085 0.000000876 0.000001130 34 1 0.000000464 0.000000495 0.000000238 35 1 0.000000449 -0.000001859 -0.000001469 36 1 -0.000000900 -0.000003289 -0.000002177 37 1 -0.000001600 -0.000002161 -0.000001148 38 1 -0.000001663 -0.000001047 -0.000000314 39 1 0.000001145 0.000001738 0.000000963 40 1 0.000001202 0.000000613 0.000000174 41 1 0.000001640 0.000001955 0.000001028 42 1 0.000001743 0.000001452 0.000000634 43 1 0.000000504 -0.000000567 -0.000000501 44 1 -0.000001773 -0.000000979 -0.000000252 45 1 -0.000001713 -0.000000676 -0.000000043 46 1 0.000002808 -0.000000301 -0.000000899 47 1 0.000002823 -0.000001782 -0.000001971 48 1 0.000002773 -0.000000749 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000045 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.27D-12 DEPred=-6.57D-12 R=-3.46D-01 Trust test=-3.46D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.40257284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00000 0.00000 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00000 0.00000 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00000 0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01419 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.344400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996301 7.972885 6.691884 2 9 0 -2.042498 10.785555 2.824372 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397418 4.476814 5 7 0 1.088615 11.135374 5.110540 6 7 0 2.078645 10.843447 5.978892 7 7 0 2.756055 12.416619 4.498232 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289770 11.927156 10 6 0 3.051726 11.639097 5.571729 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149024 10.399694 5.133797 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367154 7.088609 3.437481 16 6 0 -1.515318 7.866023 5.789412 17 6 0 -2.201021 7.294473 8.052828 18 6 0 -0.885717 7.039710 7.759746 19 6 0 3.020132 4.760548 11.221764 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874090 10.893470 23 6 0 2.039616 5.337496 10.355805 24 6 0 2.257462 5.370839 8.971706 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722527 29 6 0 0.361940 10.624957 0.121477 30 6 0 -0.782143 10.938183 0.849595 31 6 0 -0.919448 10.450143 2.139859 32 1 0 4.009164 11.663283 6.073710 33 1 0 0.888005 12.447577 3.438019 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738616 7.099970 8.970160 37 1 0 -0.983357 6.870284 10.480065 38 1 0 0.701966 5.856558 11.966867 39 1 0 3.172412 4.956750 8.560390 40 1 0 1.461717 5.952127 7.064903 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988527 -0.889979 43 1 0 -1.569450 11.556200 0.430761 44 1 0 -0.968704 11.062311 4.851989 45 1 0 -0.299191 10.072551 6.164127 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592358 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876320 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402641 3.892661 5.497197 2.810641 0.000000 6 N 5.873973 5.190199 6.102717 3.050001 1.348857 7 N 7.592660 5.337443 5.332947 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624359 13.066383 8.946687 10.038205 10 C 7.160621 5.850438 5.962834 3.965370 2.078518 11 C 6.566325 4.031928 4.998053 3.704682 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016570 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745291 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234382 17 C 1.716066 6.288842 9.528509 4.955542 5.850751 18 C 2.542776 6.302968 8.769451 4.044555 5.262199 19 C 8.187575 11.508567 12.173126 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564399 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973477 27 C 6.422951 3.628575 2.350430 2.641042 3.578214 28 C 7.600882 4.085240 1.343368 4.027731 4.584557 29 C 7.841015 3.621154 2.353497 4.939728 5.067478 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583104 1.357314 4.071554 3.680218 3.650590 32 H 7.942148 6.924682 6.600341 4.689059 3.120254 33 H 6.760055 3.424431 4.751313 4.184295 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199918 10.607938 6.017339 6.769701 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780964 10.743012 12.603880 7.916835 8.661675 39 H 7.116278 9.699080 9.699571 5.747082 7.376928 40 H 4.908822 7.322818 7.945543 3.584580 5.552008 41 H 6.564433 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030362 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128065 2.311030 6.100184 3.362675 2.074789 45 H 3.458544 3.834248 6.737499 2.732532 2.040991 46 H 4.225567 4.648897 5.545413 2.588089 5.124800 47 H 3.521811 4.385689 6.632689 3.925127 5.936079 48 H 4.644694 3.483510 4.930928 3.323392 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019418 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273617 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332962 6.692418 16 C 4.670923 6.373359 1.303110 8.881514 5.928016 17 C 5.933967 7.965183 2.304645 7.761420 7.254169 18 C 5.140748 7.267126 1.375900 6.858050 6.437797 19 C 8.085527 10.192695 6.473621 1.162818 8.901591 20 C 5.499937 7.730938 2.454549 5.391183 6.706132 21 C 6.380875 8.643400 3.723888 4.831690 7.550394 22 C 7.094436 9.343244 4.867315 3.508665 8.145975 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240060 8.360837 4.238350 3.511626 7.175079 25 C 5.423032 7.579014 2.857529 4.834713 6.499640 26 C 3.993679 4.247013 4.401534 11.272723 4.574376 27 C 4.330991 4.251175 5.169165 11.432373 4.625696 28 C 5.405798 4.795032 6.524594 12.744365 5.455651 29 C 6.107710 5.300738 7.194160 13.836081 6.161873 30 C 5.873906 5.293125 6.667718 13.713277 6.122776 31 C 4.886862 4.789392 5.334115 12.496521 5.381596 32 H 2.099530 2.149402 6.262754 9.416419 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892416 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794653 8.857557 3.347899 7.720115 8.104386 37 H 6.739617 8.973704 4.064446 5.637740 7.944510 38 H 7.913289 10.150576 5.828675 3.485938 8.936270 39 H 6.520250 8.504360 4.881305 3.491963 7.321231 40 H 5.048269 7.074798 2.508213 5.652096 6.090921 41 H 4.104028 4.282644 4.916499 10.620903 4.393506 42 H 7.047716 6.010605 8.270986 14.835606 6.974882 43 H 6.678201 5.999553 7.427547 14.627645 6.913154 44 H 3.256401 3.979087 4.063086 10.900269 4.124872 45 H 2.506531 4.195759 2.736956 9.142506 3.746152 46 H 5.570233 6.812843 2.964516 9.588518 6.541281 47 H 6.602706 7.828142 3.475385 10.541100 7.667525 48 H 6.034200 6.809735 4.161730 11.278816 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590867 4.327564 4.230883 3.663404 4.349269 19 C 10.220999 8.882953 8.861723 8.894292 9.233808 20 C 7.277390 5.294024 5.231029 4.918120 5.468140 21 C 8.253111 6.317513 6.466842 6.131351 6.768052 22 C 9.116551 7.394216 7.528692 7.325894 7.875918 23 C 9.111727 7.595087 7.563943 7.518567 7.907950 24 C 8.235271 6.768316 6.540715 6.572196 6.834927 25 C 7.275237 5.577274 5.290903 5.211970 5.527414 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136838 5.146981 30 C 4.240307 4.364080 3.843954 4.426716 4.675320 31 C 3.591784 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282800 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072177 5.684351 5.842799 4.953398 5.700138 37 H 8.499240 6.460296 6.755595 6.299391 7.056412 38 H 9.950472 8.249552 8.489065 8.260851 8.862823 39 H 8.485672 7.238723 6.889354 7.048742 7.169148 40 H 6.736962 5.109257 4.582952 4.582316 4.738385 41 H 3.799900 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920552 5.047144 4.693797 5.099734 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521005 7.886761 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196121 7.934670 12.657107 9.049310 31 C 4.511316 6.823773 6.573835 11.418089 7.715333 32 H 6.709688 7.846643 6.941181 8.667663 6.993578 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162618 3.138761 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678281 6.859642 42 H 7.645712 10.047737 9.610021 13.848984 10.578391 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375472 5.095153 4.964197 9.808010 6.071037 45 H 2.547183 3.860293 3.476799 8.050774 4.410012 46 H 2.756531 4.804555 4.176142 8.526387 5.058104 47 H 2.705173 4.535837 4.423703 9.433447 5.598735 48 H 3.435112 5.728535 5.400642 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027327 10.922807 10.652762 9.422823 8.377762 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742231 8.164422 7.888665 7.145747 6.668367 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796923 8.063652 8.385672 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366738 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016463 8.170911 8.492084 7.731305 6.503104 45 H 5.328547 6.429546 6.742471 6.043597 4.859886 46 H 6.422611 7.400993 7.263592 6.095648 4.868614 47 H 6.813666 7.961518 8.092942 7.108713 5.797761 48 H 7.822462 8.914999 8.895401 7.770291 6.493770 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547446 5.460622 6.260282 7.057580 7.125571 33 H 3.000166 3.427933 3.797847 3.820751 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591884 10.016894 9.192564 37 H 8.274264 9.082176 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313376 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888537 4.860067 0.000000 35 H 2.817956 7.099216 4.752647 3.499155 0.000000 36 H 7.822150 8.645564 8.506108 5.201006 5.216192 37 H 9.076260 8.204515 9.175980 5.577201 6.812325 38 H 10.968139 8.909821 10.780417 6.957713 8.937253 39 H 9.388498 7.201480 9.357868 4.970937 8.063245 40 H 7.082242 6.331607 7.461521 2.719887 5.603260 41 H 3.370755 5.081257 3.987905 3.169896 4.529554 42 H 3.392128 7.823587 4.583124 6.932386 6.068623 43 H 2.137027 7.935696 3.984625 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089257 4.593531 3.805503 2.543556 3.046174 46 H 4.263643 7.273945 6.122479 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745228 10.012465 7.276038 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463383 43 H 9.702900 11.103595 13.066254 11.494732 9.198122 44 H 5.982647 7.017731 8.972875 8.257055 6.076012 45 H 4.760341 5.417556 7.242147 6.630650 4.570567 46 H 5.820734 6.868745 8.433161 6.315193 3.972619 47 H 5.435595 7.015762 8.903299 7.514014 5.114667 48 H 6.733541 8.114915 9.912833 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930398 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739129 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921266379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377526592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000250 -0.000003030 -0.000002124 2 9 -0.000000310 -0.000001459 -0.000000932 3 9 0.000002421 0.000002890 0.000001464 4 8 0.000000700 0.000000742 0.000000441 5 7 -0.000002157 0.000000772 0.000000962 6 7 -0.000002191 0.000001455 0.000001479 7 7 -0.000002674 0.000002187 0.000002284 8 7 0.000000317 -0.000000894 -0.000000875 9 7 -0.000000340 0.000001589 0.000001194 10 6 -0.000002556 0.000002250 0.000002345 11 6 -0.000002241 0.000001167 0.000001454 12 6 -0.000001381 -0.000000365 0.000000050 13 6 0.000000216 -0.000000040 -0.000000123 14 6 0.000000808 -0.000001230 -0.000001074 15 6 0.000002415 -0.000000994 -0.000001321 16 6 0.000000370 -0.000001612 -0.000001263 17 6 -0.000000586 -0.000002583 -0.000001740 18 6 -0.000000107 -0.000001532 -0.000001084 19 6 -0.000000488 0.000001139 0.000000678 20 6 -0.000000169 -0.000000864 -0.000000568 21 6 -0.000000969 -0.000001331 -0.000000600 22 6 -0.000000872 -0.000000755 -0.000000285 23 6 -0.000000219 0.000000392 0.000000410 24 6 0.000000498 0.000000883 0.000000659 25 6 0.000000669 0.000000211 0.000000059 26 6 0.000000710 0.000000276 0.000000025 27 6 0.000001329 0.000001439 0.000000716 28 6 0.000001741 0.000001791 0.000000937 29 6 0.000001481 0.000001121 0.000000411 30 6 0.000000728 0.000000025 -0.000000175 31 6 0.000000394 -0.000000415 -0.000000269 32 1 -0.000002993 0.000002973 0.000002862 33 1 -0.000002069 0.000000889 0.000001150 34 1 0.000000585 0.000000475 0.000000189 35 1 0.000000450 -0.000001894 -0.000001462 36 1 -0.000000924 -0.000003311 -0.000002106 37 1 -0.000001645 -0.000002127 -0.000001123 38 1 -0.000001678 -0.000001028 -0.000000377 39 1 0.000001081 0.000001746 0.000000964 40 1 0.000001178 0.000000611 0.000000135 41 1 0.000001605 0.000002018 0.000001016 42 1 0.000001741 0.000001467 0.000000603 43 1 0.000000449 -0.000000543 -0.000000523 44 1 -0.000001769 -0.000000942 -0.000000265 45 1 -0.000001728 -0.000000686 -0.000000072 46 1 0.000002794 -0.000000309 -0.000000921 47 1 0.000002848 -0.000001787 -0.000001985 48 1 0.000002788 -0.000000781 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001411 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 0.000000047 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= -1.59D-11 DEPred=-6.34D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.71660167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00000 -0.00000 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.363613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972921 6.691896 2 9 0 -2.042505 10.785541 2.824360 3 9 0 2.437566 9.519138 0.032426 4 8 0 1.047526 8.397432 4.476823 5 7 0 1.088601 11.135389 5.110541 6 7 0 2.078622 10.843474 5.978907 7 7 0 2.756046 12.416631 4.498237 8 7 0 -0.525809 7.362371 6.471546 9 7 0 3.815696 4.289726 11.927138 10 6 0 3.051706 11.639121 5.571747 11 6 0 1.512228 12.064743 4.232919 12 6 0 -0.149035 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201009 7.294508 8.052840 18 6 0 -0.885711 7.039722 7.759750 19 6 0 3.020127 4.760514 11.221749 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086644 6.433766 10.050955 22 6 0 0.860691 5.874086 10.893466 23 6 0 2.039613 5.337475 10.355796 24 6 0 2.257451 5.370810 8.971696 25 6 0 1.301091 5.929632 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014963 28 6 0 1.327455 9.829054 0.722529 29 6 0 0.361943 10.624944 0.121472 30 6 0 -0.782145 10.938166 0.849585 31 6 0 -0.919450 10.450132 2.139852 32 1 0 4.009138 11.663316 6.073738 33 1 0 0.888007 12.447573 3.438003 34 1 0 0.883797 7.976154 5.342368 35 1 0 -2.247596 8.940678 4.114300 36 1 0 -2.738601 7.100018 8.970177 37 1 0 -0.983336 6.870306 10.480071 38 1 0 0.701982 5.856559 11.966864 39 1 0 3.172392 4.956706 8.560375 40 1 0 1.461703 5.952105 7.064896 41 1 0 1.964096 8.734180 2.460255 42 1 0 0.507703 10.988509 -0.889986 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968717 11.062317 4.851975 45 1 0 -0.299209 10.072565 6.164122 46 1 0 -0.480888 6.483537 3.640663 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339856 7.401341 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402612 3.892665 5.497202 2.810640 0.000000 6 N 5.873939 5.190204 6.102733 3.050006 1.348857 7 N 7.592632 5.337453 5.332951 4.367316 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323693 9 N 9.347557 12.624369 13.066375 8.946688 10.038234 10 C 7.160588 5.850446 5.962849 3.965368 2.078519 11 C 6.566300 4.031937 4.998049 3.704673 1.346617 12 C 4.052632 3.011241 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745306 3.807808 5.654886 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288835 9.528505 4.955535 5.850729 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508577 12.173119 7.912798 9.039728 20 C 3.981366 7.578754 9.445941 4.705142 5.949941 21 C 4.703011 8.659505 10.782490 6.017747 6.920560 22 C 6.077384 9.882379 11.564391 6.897500 7.821475 23 C 6.762400 10.152224 11.145252 6.701485 7.876099 24 C 6.290489 9.251955 9.856551 5.552319 7.035986 25 C 4.973134 7.936508 8.936843 4.422031 6.025537 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584562 29 C 7.841009 3.621154 2.353497 4.939727 5.067485 30 C 6.915759 2.347666 3.612191 4.791646 4.657718 31 C 5.583095 1.357314 4.071554 3.680218 3.650595 32 H 7.942112 6.924690 6.600363 4.689060 3.120255 33 H 6.760036 3.424443 4.751296 4.184284 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199909 10.607932 6.017331 6.769673 37 H 4.429222 8.663765 11.308058 6.518858 7.163498 38 H 6.780965 10.743019 12.603870 7.916828 8.661679 39 H 7.116277 9.699089 9.699570 5.747091 7.376968 40 H 4.908821 7.322822 7.945544 3.584591 5.552040 41 H 6.564429 4.515917 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030369 43 H 7.353746 2.558719 4.512693 5.761683 5.398408 44 H 4.128042 2.311028 6.100182 3.362675 2.074790 45 H 3.458510 3.834244 6.737501 2.732535 2.040991 46 H 4.225581 4.648897 5.545415 2.588090 5.124800 47 H 3.521837 4.385687 6.632688 3.925127 5.936079 48 H 4.644708 3.483510 4.930926 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375366 6.341140 0.000000 9 N 9.019450 11.061555 7.619272 0.000000 10 C 1.321260 1.358072 5.647907 9.746194 0.000000 11 C 2.204717 1.319584 5.592615 11.178455 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678487 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933937 7.965158 2.304646 7.761420 7.254138 18 C 5.140739 7.267118 1.375900 6.858049 6.437786 19 C 8.085556 10.192717 6.473620 1.162818 8.901616 20 C 5.499941 7.730939 2.454549 5.391183 6.706132 21 C 6.380868 8.643393 3.723888 4.831690 7.550383 22 C 7.094439 9.343244 4.867315 3.508665 8.145973 23 C 7.033825 9.216220 5.076317 2.592559 7.976353 24 C 6.240097 8.360862 4.238349 3.511625 7.175111 25 C 5.423062 7.579033 2.857528 4.834712 6.499664 26 C 3.993688 4.247016 4.401535 11.272726 4.574384 27 C 4.331004 4.251176 5.169164 11.432371 4.625707 28 C 5.405812 4.795038 6.524593 12.744362 5.455666 29 C 6.107724 5.300749 7.194159 13.836081 6.161889 30 C 5.873917 5.293138 6.667718 13.713281 6.122791 31 C 4.886871 4.789402 5.334117 12.496527 5.381606 32 H 2.099530 2.149402 6.262757 9.416450 1.081321 33 H 3.232165 2.148167 6.087737 12.132075 3.144527 34 H 3.170853 4.892413 1.907554 8.095985 4.262602 35 H 5.080705 6.104596 3.318466 10.928647 6.122774 36 H 6.794615 8.857525 3.347899 7.720115 8.104347 37 H 6.739594 8.973686 4.064447 5.637740 7.944484 38 H 7.913285 10.150572 5.828676 3.485938 8.936261 39 H 6.520302 8.504398 4.881304 3.491962 7.321280 40 H 5.048311 7.074825 2.508211 5.652096 6.090958 41 H 4.104041 4.282639 4.916498 10.620898 4.393513 42 H 7.047731 6.010618 8.270984 14.835605 6.974900 43 H 6.678212 5.999569 7.427548 14.627651 6.913169 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736971 9.142539 3.746150 46 H 5.570236 6.812839 2.964501 9.588489 6.541282 47 H 6.602707 7.828140 3.475373 10.541072 7.667525 48 H 6.034204 6.809735 4.161720 11.278792 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150879 4.730083 4.783747 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221021 8.882977 8.861728 8.894289 9.233787 20 C 7.277395 5.294035 5.231031 4.918118 5.468129 21 C 8.253111 6.317520 6.466841 6.131351 6.768044 22 C 9.116557 7.394229 7.528693 7.325893 7.875905 23 C 9.111745 7.595109 7.563948 7.518565 7.907932 24 C 8.235296 6.768342 6.540723 6.572193 6.834904 25 C 7.275255 5.577296 5.290910 5.211967 5.527394 26 C 3.188175 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786863 4.705520 29 C 4.505572 5.043330 4.345421 5.136836 5.146979 30 C 4.240315 4.364080 3.843954 4.426715 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156200 6.579650 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282798 2.642696 1.921562 2.497050 3.079452 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072152 5.684332 5.842790 4.953398 5.700147 37 H 8.499231 6.460295 6.755592 6.299392 7.056410 38 H 9.950475 8.249562 8.489065 8.260850 8.862812 39 H 8.485706 7.238755 6.889365 7.048738 7.169121 40 H 6.736987 5.109284 4.582962 4.582311 4.738361 41 H 3.799891 3.793032 2.719514 3.876426 3.841880 42 H 5.330245 6.088012 5.429666 6.191296 6.119750 43 H 4.920562 5.047144 4.693797 5.099733 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146678 3.759621 2.481339 3.719538 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713637 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577331 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934668 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709679 7.846608 6.941167 8.667689 6.993575 33 H 5.682924 7.575805 7.146217 11.145560 7.982349 34 H 2.442890 4.162611 3.138757 7.033589 3.729522 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859638 42 H 7.645710 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375473 5.095142 4.964203 9.808039 6.071052 45 H 2.547178 3.860272 3.476801 8.050806 4.410028 46 H 2.756530 4.804560 4.176135 8.526358 5.058088 47 H 2.705174 4.535850 4.423699 9.433422 5.598723 48 H 3.435112 5.728541 5.400638 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537845 9.292104 8.082244 7.010790 28 C 10.027322 10.922802 10.652759 9.422822 8.377762 29 C 10.787114 11.783686 11.641017 10.465435 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036676 10.119143 9.086600 7.831771 32 H 7.742214 8.164415 7.888683 7.145782 6.668392 33 H 8.991494 9.939588 9.986769 9.087227 8.046041 34 H 5.048912 5.935816 5.782127 4.674052 3.489232 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595515 7.334656 6.366738 42 H 11.866050 12.850357 12.678665 11.483594 10.378626 43 H 10.999375 12.151555 12.255784 11.218368 9.964485 44 H 7.016476 8.170930 8.492109 7.731333 6.503128 45 H 5.328557 6.429564 6.742500 6.043631 4.859916 46 H 6.422597 7.400974 7.263566 6.095619 4.868588 47 H 6.813659 7.961505 8.092920 7.108685 5.797736 48 H 7.822454 8.914986 8.895382 7.770268 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260301 7.057600 7.125588 33 H 3.000160 3.427919 3.797835 3.820746 3.430397 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272183 8.295801 9.591879 10.016888 9.192557 37 H 8.274261 9.082168 10.454835 11.099894 10.456301 38 H 9.984003 10.556220 11.941817 12.773662 12.313377 39 H 8.093607 8.125634 9.411450 10.547162 10.529601 40 H 5.852835 6.089160 7.434674 8.441329 8.278028 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933519 4.008659 45 H 3.452445 4.467317 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990296 4.159762 0.000000 34 H 4.430393 4.888540 4.860063 0.000000 35 H 2.817955 7.099217 4.752652 3.499154 0.000000 36 H 7.822143 8.645521 8.506090 5.200997 5.216192 37 H 9.076260 8.204481 9.175977 5.577193 6.812330 38 H 10.968142 8.909806 10.780424 6.957707 8.937257 39 H 9.388505 7.201536 9.357895 4.970946 8.063243 40 H 7.082246 6.331647 7.461540 2.719899 5.603257 41 H 3.370755 5.081269 3.987887 3.169894 4.529554 42 H 3.392128 7.823609 4.583120 6.932385 6.068621 43 H 2.137027 7.935713 3.984634 6.554314 4.568290 44 H 2.780793 5.160711 2.713977 3.632725 2.584773 45 H 4.089256 4.593529 3.805505 2.543565 3.046170 46 H 4.263643 7.273947 6.122473 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522328 48 H 3.087821 7.768083 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012455 7.276040 5.403246 42 H 11.085200 12.184457 13.844611 11.523564 9.463384 43 H 9.702893 11.103597 13.066258 11.494737 9.198124 44 H 5.982632 7.017738 8.972892 8.257088 6.076037 45 H 4.760316 5.417556 7.242161 6.630690 4.570602 46 H 5.820742 6.868737 8.433144 6.315159 3.972588 47 H 5.435612 7.015764 8.903289 7.513979 5.114636 48 H 6.733550 8.114913 9.912822 8.025283 5.639139 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465205 6.100837 4.761353 4.391125 47 H 4.920727 6.937288 6.025597 4.930399 4.837826 48 H 3.563346 5.200212 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922048904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378309044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2407 2061. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 606. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000345 -0.000003053 -0.000002088 2 9 -0.000000323 -0.000001431 -0.000000976 3 9 0.000002417 0.000002883 0.000001477 4 8 0.000000695 0.000000863 0.000000363 5 7 -0.000001792 0.000000616 0.000001036 6 7 -0.000002314 0.000001251 0.000001576 7 7 -0.000002693 0.000002272 0.000002240 8 7 0.000000402 -0.000000976 -0.000000569 9 7 -0.000000291 0.000001544 0.000001254 10 6 -0.000002811 0.000002254 0.000002199 11 6 -0.000002214 0.000001330 0.000001413 12 6 -0.000001374 -0.000000301 0.000000152 13 6 0.000000226 -0.000000159 -0.000000107 14 6 0.000000881 -0.000001195 -0.000001106 15 6 0.000002413 -0.000001024 -0.000001314 16 6 0.000000380 -0.000001634 -0.000001233 17 6 -0.000000429 -0.000002768 -0.000001788 18 6 -0.000000160 -0.000001444 -0.000001055 19 6 -0.000000202 0.000001025 0.000000907 20 6 -0.000000234 -0.000000833 -0.000000539 21 6 -0.000001037 -0.000001268 -0.000000780 22 6 -0.000001189 -0.000000624 -0.000000185 23 6 -0.000000263 0.000000405 0.000000363 24 6 0.000000575 0.000000881 0.000000359 25 6 0.000000449 0.000000300 0.000000021 26 6 0.000000621 0.000000364 0.000000112 27 6 0.000001460 0.000001409 0.000000631 28 6 0.000001747 0.000001853 0.000000768 29 6 0.000001394 0.000001134 0.000000508 30 6 0.000000775 0.000000008 -0.000000170 31 6 0.000000346 -0.000000289 -0.000000469 32 1 -0.000003005 0.000002929 0.000002844 33 1 -0.000002081 0.000000874 0.000001137 34 1 0.000000469 0.000000487 0.000000246 35 1 0.000000458 -0.000001864 -0.000001462 36 1 -0.000000898 -0.000003290 -0.000002182 37 1 -0.000001599 -0.000002162 -0.000001146 38 1 -0.000001662 -0.000001049 -0.000000297 39 1 0.000001169 0.000001728 0.000000957 40 1 0.000001207 0.000000614 0.000000156 41 1 0.000001643 0.000001950 0.000001032 42 1 0.000001745 0.000001451 0.000000634 43 1 0.000000506 -0.000000568 -0.000000499 44 1 -0.000001761 -0.000000986 -0.000000248 45 1 -0.000001710 -0.000000671 -0.000000044 46 1 0.000002811 -0.000000305 -0.000000900 47 1 0.000002825 -0.000001781 -0.000001971 48 1 0.000002774 -0.000000749 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000048 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.59D-11 DEPred=-7.36D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.89207980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03615 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00000 0.00000 0.99113 D36 -1.14824 0.00000 0.00000 0.00000 0.00000 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.927978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978892 7 7 0 2.756056 12.416619 4.498232 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927157 10 6 0 3.051727 11.639096 5.571729 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361173 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294471 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760550 11.221764 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874090 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009164 11.663282 6.073709 33 1 0 0.888005 12.447577 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983357 6.870285 10.480065 38 1 0 0.701966 5.856559 11.966867 39 1 0 3.172412 4.956750 8.560390 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569450 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299191 10.072550 6.164127 46 1 0 -0.480906 6.483537 3.640647 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497197 2.810641 0.000000 6 N 5.873975 5.190199 6.102716 3.050001 1.348857 7 N 7.592662 5.337443 5.332947 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066383 8.946687 10.038204 10 C 7.160623 5.850438 5.962833 3.965370 2.078518 11 C 6.566326 4.031928 4.998053 3.704682 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920559 22 C 6.077383 9.882372 11.564399 6.897505 7.821466 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584557 29 C 7.841015 3.621154 2.353497 4.939728 5.067478 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583105 1.357314 4.071554 3.680218 3.650590 32 H 7.942150 6.924682 6.600340 4.689059 3.120254 33 H 6.760056 3.424431 4.751313 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769702 37 H 4.429220 8.663761 11.308067 6.518867 7.163508 38 H 6.780963 10.743011 12.603881 7.916835 8.661674 39 H 7.116278 9.699081 9.699572 5.747082 7.376928 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128066 2.311030 6.100184 3.362675 2.074789 45 H 3.458545 3.834248 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483509 4.930929 3.323392 5.219162 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019417 11.061529 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746163 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332963 6.692418 16 C 4.670924 6.373359 1.303110 8.881513 5.928016 17 C 5.933968 7.965184 2.304645 7.761420 7.254170 18 C 5.140748 7.267127 1.375900 6.858050 6.437798 19 C 8.085526 10.192695 6.473621 1.162818 8.901590 20 C 5.499937 7.730938 2.454549 5.391183 6.706132 21 C 6.380875 8.643399 3.723887 4.831690 7.550394 22 C 7.094435 9.343243 4.867314 3.508665 8.145974 23 C 7.033802 9.216204 5.076317 2.592560 7.976334 24 C 6.240059 8.360836 4.238350 3.511626 7.175078 25 C 5.423032 7.579014 2.857529 4.834713 6.499640 26 C 3.993679 4.247012 4.401534 11.272723 4.574375 27 C 4.330991 4.251175 5.169165 11.432374 4.625696 28 C 5.405797 4.795032 6.524594 12.744365 5.455651 29 C 6.107709 5.300737 7.194160 13.836081 6.161872 30 C 5.873905 5.293125 6.667718 13.713277 6.122775 31 C 4.886862 4.789392 5.334116 12.496521 5.381595 32 H 2.099530 2.149401 6.262754 9.416418 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892416 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794654 8.857558 3.347899 7.720114 8.104388 37 H 6.739616 8.973704 4.064445 5.637740 7.944509 38 H 7.913288 10.150575 5.828675 3.485938 8.936269 39 H 6.520249 8.504359 4.881305 3.491963 7.321230 40 H 5.048269 7.074798 2.508213 5.652096 6.090921 41 H 4.104028 4.282644 4.916500 10.620904 4.393506 42 H 7.047716 6.010604 8.270986 14.835606 6.974882 43 H 6.678201 5.999553 7.427548 14.627645 6.913153 44 H 3.256401 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195759 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034200 6.809736 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694586 18 C 6.590867 4.327564 4.230883 3.663404 4.349270 19 C 10.220998 8.882952 8.861722 8.894292 9.233809 20 C 7.277390 5.294024 5.231029 4.918120 5.468141 21 C 8.253111 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394215 7.528691 7.325894 7.875918 23 C 9.111726 7.595087 7.563943 7.518568 7.907951 24 C 8.235271 6.768315 6.540715 6.572196 6.834928 25 C 7.275236 5.577273 5.290903 5.211970 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505567 5.043330 4.345421 5.136838 5.146981 30 C 4.240307 4.364080 3.843954 4.426716 4.675320 31 C 3.591784 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700137 37 H 8.499240 6.460296 6.755595 6.299391 7.056413 38 H 9.950471 8.249551 8.489065 8.260851 8.862823 39 H 8.485672 7.238723 6.889354 7.048743 7.169149 40 H 6.736962 5.109257 4.582952 4.582317 4.738387 41 H 3.799900 3.793032 2.719514 3.876426 3.841880 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920551 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709688 7.846644 6.941182 8.667662 6.993578 33 H 5.682927 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578391 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375472 5.095153 4.964197 9.808009 6.071037 45 H 2.547183 3.860294 3.476799 8.050773 4.410012 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268327 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742231 8.164421 7.888664 7.145746 6.668367 33 H 8.991490 9.939578 9.986751 9.087206 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385672 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170910 8.492083 7.731304 6.503104 45 H 5.328546 6.429545 6.742470 6.043596 4.859886 46 H 6.422612 7.400994 7.263593 6.095650 4.868615 47 H 6.813667 7.961519 8.092943 7.108714 5.797762 48 H 7.822462 8.915000 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547446 5.460622 6.260281 7.057579 7.125571 33 H 3.000166 3.427934 3.797848 3.820751 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082175 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443943 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888537 4.860067 0.000000 35 H 2.817956 7.099215 4.752647 3.499155 0.000000 36 H 7.822151 8.645566 8.506109 5.201006 5.216192 37 H 9.076260 8.204515 9.175979 5.577201 6.812324 38 H 10.968139 8.909820 10.780416 6.957713 8.937253 39 H 9.388498 7.201480 9.357868 4.970937 8.063245 40 H 7.082242 6.331607 7.461522 2.719887 5.603261 41 H 3.370755 5.081256 3.987906 3.169896 4.529554 42 H 3.392128 7.823586 4.583124 6.932386 6.068623 43 H 2.137027 7.935695 3.984625 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263642 7.273946 6.122479 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745228 10.012466 7.276038 5.403242 42 H 11.085206 12.184460 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982648 7.017730 8.972874 8.257055 6.076012 45 H 4.760342 5.417555 7.242146 6.630649 4.570567 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435594 7.015763 8.903300 7.514015 5.114669 48 H 6.733541 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929200 4.489107 0.000000 45 H 4.542295 7.158946 6.056918 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921121471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377381692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000147 -0.000003046 -0.000002159 2 9 -0.000000295 -0.000001462 -0.000000943 3 9 0.000002440 0.000002888 0.000001443 4 8 0.000000676 0.000000741 0.000000452 5 7 -0.000002175 0.000000811 0.000000927 6 7 -0.000002214 0.000001461 0.000001467 7 7 -0.000002677 0.000002186 0.000002271 8 7 0.000000304 -0.000000835 -0.000001063 9 7 -0.000000425 0.000001641 0.000001118 10 6 -0.000002512 0.000002260 0.000002359 11 6 -0.000002272 0.000001129 0.000001485 12 6 -0.000001388 -0.000000370 0.000000045 13 6 0.000000207 -0.000000015 -0.000000168 14 6 0.000000778 -0.000001231 -0.000001003 15 6 0.000002412 -0.000000988 -0.000001325 16 6 0.000000307 -0.000001594 -0.000001280 17 6 -0.000000692 -0.000002536 -0.000001757 18 6 -0.000000106 -0.000001572 -0.000000974 19 6 -0.000000185 0.000000956 0.000000948 20 6 -0.000000146 -0.000000866 -0.000000586 21 6 -0.000000988 -0.000001329 -0.000000565 22 6 -0.000000973 -0.000000708 -0.000000244 23 6 -0.000000337 0.000000462 0.000000306 24 6 0.000000505 0.000000892 0.000000532 25 6 0.000000698 0.000000204 0.000000036 26 6 0.000000773 0.000000270 -0.000000030 27 6 0.000001241 0.000001464 0.000000767 28 6 0.000001754 0.000001750 0.000001012 29 6 0.000001509 0.000001124 0.000000366 30 6 0.000000673 0.000000043 -0.000000149 31 6 0.000000443 -0.000000480 -0.000000180 32 1 -0.000002985 0.000002975 0.000002868 33 1 -0.000002055 0.000000887 0.000001165 34 1 0.000000609 0.000000481 0.000000178 35 1 0.000000478 -0.000001924 -0.000001454 36 1 -0.000000932 -0.000003323 -0.000002067 37 1 -0.000001664 -0.000002118 -0.000001115 38 1 -0.000001667 -0.000001036 -0.000000338 39 1 0.000001116 0.000001727 0.000000969 40 1 0.000001178 0.000000612 0.000000114 41 1 0.000001592 0.000002036 0.000000997 42 1 0.000001743 0.000001478 0.000000577 43 1 0.000000434 -0.000000528 -0.000000538 44 1 -0.000001745 -0.000000953 -0.000000253 45 1 -0.000001724 -0.000000676 -0.000000084 46 1 0.000002783 -0.000000308 -0.000000929 47 1 0.000002859 -0.000001787 -0.000001991 48 1 0.000002789 -0.000000793 -0.000001207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001411 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 0.000000057 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= 6.50D-11 DEPred=-7.93D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.62747866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03615 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.087104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972923 6.691897 2 9 0 -2.042505 10.785540 2.824359 3 9 0 2.437566 9.519138 0.032427 4 8 0 1.047526 8.397433 4.476823 5 7 0 1.088600 11.135390 5.110541 6 7 0 2.078621 10.843476 5.978908 7 7 0 2.756044 12.416632 4.498237 8 7 0 -0.525810 7.362371 6.471546 9 7 0 3.815696 4.289723 11.927137 10 6 0 3.051705 11.639124 5.571747 11 6 0 1.512227 12.064744 4.232919 12 6 0 -0.149036 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367138 7.088602 3.437489 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201009 7.294510 8.052841 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020127 4.760511 11.221749 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086643 6.433766 10.050955 22 6 0 0.860692 5.874086 10.893466 23 6 0 2.039613 5.337473 10.355795 24 6 0 2.257450 5.370808 8.971695 25 6 0 1.301090 5.929631 8.137426 26 6 0 0.045829 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014964 28 6 0 1.327455 9.829054 0.722530 29 6 0 0.361943 10.624943 0.121472 30 6 0 -0.782145 10.938165 0.849585 31 6 0 -0.919450 10.450131 2.139851 32 1 0 4.009136 11.663319 6.073739 33 1 0 0.888007 12.447573 3.438002 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247596 8.940678 4.114299 36 1 0 -2.738601 7.100021 8.970178 37 1 0 -0.983335 6.870308 10.480072 38 1 0 0.701983 5.856560 11.966864 39 1 0 3.172391 4.956703 8.560373 40 1 0 1.461702 5.952103 7.064895 41 1 0 1.964097 8.734181 2.460256 42 1 0 0.507703 10.988508 -0.889986 43 1 0 -1.569455 11.556174 0.430744 44 1 0 -0.968718 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480887 6.483536 3.640664 47 1 0 -2.257131 6.472959 3.592365 48 1 0 -1.339855 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402610 3.892665 5.497202 2.810640 0.000000 6 N 5.873937 5.190203 6.102733 3.050006 1.348857 7 N 7.592630 5.337453 5.332951 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323694 9 N 9.347558 12.624370 13.066375 8.946688 10.038237 10 C 7.160586 5.850446 5.962850 3.965369 2.078519 11 C 6.566299 4.031937 4.998050 3.704673 1.346617 12 C 4.052630 3.011241 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745307 3.807808 5.654886 2.936641 5.020583 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288835 9.528505 4.955535 5.850728 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508578 12.173119 7.912798 9.039731 20 C 3.981366 7.578754 9.445941 4.705141 5.949942 21 C 4.703011 8.659505 10.782489 6.017747 6.920560 22 C 6.077384 9.882379 11.564390 6.897499 7.821476 23 C 6.762400 10.152224 11.145251 6.701485 7.876101 24 C 6.290489 9.251955 9.856551 5.552319 7.035988 25 C 4.973134 7.936509 8.936843 4.422031 6.025539 26 C 5.250403 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067485 30 C 6.915758 2.347666 3.612191 4.791646 4.657718 31 C 5.583094 1.357314 4.071554 3.680218 3.650595 32 H 7.942110 6.924690 6.600364 4.689060 3.120255 33 H 6.760035 3.424443 4.751296 4.184283 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174344 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453350 7.199909 10.607932 6.017331 6.769672 37 H 4.429223 8.663765 11.308057 6.518857 7.163498 38 H 6.780965 10.743019 12.603870 7.916827 8.661679 39 H 7.116277 9.699090 9.699570 5.747092 7.376972 40 H 4.908821 7.322822 7.945544 3.584592 5.552043 41 H 6.564429 4.515916 2.595127 2.240546 3.681890 42 H 8.880128 4.510113 2.595046 5.983955 6.030369 43 H 7.353746 2.558719 4.512693 5.761683 5.398409 44 H 4.128040 2.311028 6.100182 3.362675 2.074790 45 H 3.458508 3.834244 6.737501 2.732535 2.040991 46 H 4.225582 4.648897 5.545415 2.588090 5.124800 47 H 3.521838 4.385687 6.632688 3.925127 5.936079 48 H 4.644709 3.483510 4.930926 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375367 6.341141 0.000000 9 N 9.019453 11.061558 7.619272 0.000000 10 C 1.321260 1.358072 5.647908 9.746197 0.000000 11 C 2.204717 1.319584 5.592616 11.178457 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678487 15 C 5.694834 6.820097 3.160425 10.332938 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933935 7.965157 2.304646 7.761421 7.254137 18 C 5.140739 7.267118 1.375900 6.858050 6.437786 19 C 8.085559 10.192719 6.473620 1.162818 8.901619 20 C 5.499942 7.730940 2.454549 5.391183 6.706133 21 C 6.380868 8.643393 3.723888 4.831690 7.550383 22 C 7.094439 9.343245 4.867315 3.508665 8.145974 23 C 7.033827 9.216222 5.076317 2.592560 7.976355 24 C 6.240100 8.360865 4.238349 3.511625 7.175114 25 C 5.423064 7.579035 2.857528 4.834713 6.499667 26 C 3.993688 4.247016 4.401535 11.272727 4.574384 27 C 4.331005 4.251176 5.169163 11.432371 4.625708 28 C 5.405813 4.795039 6.524592 12.744362 5.455667 29 C 6.107724 5.300750 7.194159 13.836081 6.161890 30 C 5.873917 5.293139 6.667718 13.713282 6.122791 31 C 4.886871 4.789402 5.334116 12.496528 5.381607 32 H 2.099530 2.149402 6.262758 9.416454 1.081321 33 H 3.232165 2.148167 6.087737 12.132077 3.144527 34 H 3.170854 4.892413 1.907554 8.095986 4.262603 35 H 5.080705 6.104596 3.318466 10.928647 6.122774 36 H 6.794613 8.857524 3.347900 7.720116 8.104346 37 H 6.739593 8.973685 4.064447 5.637740 7.944482 38 H 7.913285 10.150572 5.828676 3.485938 8.936261 39 H 6.520306 8.504402 4.881304 3.491962 7.321284 40 H 5.048315 7.074828 2.508211 5.652096 6.090961 41 H 4.104041 4.282639 4.916497 10.620898 4.393514 42 H 7.047732 6.010618 8.270984 14.835605 6.974901 43 H 6.678212 5.999569 7.427548 14.627652 6.913169 44 H 3.256400 3.979089 4.063100 10.900302 4.124873 45 H 2.506529 4.195760 2.736972 9.142542 3.746150 46 H 5.570237 6.812840 2.964500 9.588487 6.541282 47 H 6.602707 7.828140 3.475372 10.541071 7.667526 48 H 6.034205 6.809736 4.161719 11.278791 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150878 4.730083 4.783747 3.914677 4.694594 18 C 6.590863 4.327566 4.230882 3.663403 4.349264 19 C 10.221023 8.882979 8.861729 8.894289 9.233785 20 C 7.277395 5.294036 5.231031 4.918118 5.468128 21 C 8.253111 6.317520 6.466841 6.131351 6.768044 22 C 9.116558 7.394230 7.528693 7.325893 7.875904 23 C 9.111746 7.595110 7.563948 7.518565 7.907930 24 C 8.235298 6.768344 6.540724 6.572192 6.834902 25 C 7.275257 5.577298 5.290911 5.211966 5.527392 26 C 3.188175 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786863 4.705520 29 C 4.505572 5.043330 4.345421 5.136836 5.146979 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446416 5.156201 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282798 2.642696 1.921562 2.497051 3.079452 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072151 5.684331 5.842789 4.953398 5.700148 37 H 8.499230 6.460295 6.755591 6.299392 7.056410 38 H 9.950475 8.249563 8.489065 8.260850 8.862812 39 H 8.485709 7.238758 6.889365 7.048738 7.169119 40 H 6.736989 5.109286 4.582962 4.582311 4.738359 41 H 3.799891 3.793032 2.719514 3.876426 3.841880 42 H 5.330245 6.088012 5.429666 6.191296 6.119750 43 H 4.920563 5.047144 4.693796 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219639 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511313 6.823766 6.573833 11.418095 7.715334 32 H 6.709679 7.846607 6.941167 8.667692 6.993576 33 H 5.682924 7.575805 7.146217 11.145562 7.982349 34 H 2.442890 4.162611 3.138757 7.033589 3.729521 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506569 8.755399 8.635980 13.553268 9.826391 44 H 3.375473 5.095141 4.964203 9.808041 6.071053 45 H 2.547178 3.860271 3.476802 8.050808 4.410029 46 H 2.756530 4.804561 4.176134 8.526357 5.058087 47 H 2.705174 4.535851 4.423699 9.433420 5.598722 48 H 3.435112 5.728541 5.400637 10.196865 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082244 7.010790 28 C 10.027322 10.922801 10.652759 9.422822 8.377761 29 C 10.787114 11.783686 11.641017 10.465435 9.337209 30 C 10.268328 11.367646 11.388508 10.305498 9.085038 31 C 8.911247 10.036676 10.119144 9.086601 7.831771 32 H 7.742214 8.164416 7.888685 7.145785 6.668395 33 H 8.991494 9.939589 9.986770 9.087229 8.046042 34 H 5.048911 5.935816 5.782127 4.674052 3.489232 35 H 6.796927 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973109 8.595515 7.334656 6.366738 42 H 11.866049 12.850357 12.678665 11.483594 10.378626 43 H 10.999375 12.151555 12.255784 11.218369 9.964485 44 H 7.016477 8.170931 8.492111 7.731335 6.503130 45 H 5.328557 6.429565 6.742501 6.043634 4.859918 46 H 6.422596 7.400973 7.263564 6.095617 4.868586 47 H 6.813659 7.961504 8.092918 7.108683 5.797734 48 H 7.822453 8.914986 8.895381 7.770267 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260302 7.057601 7.125589 33 H 3.000160 3.427919 3.797835 3.820746 3.430397 34 H 3.193588 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016888 9.192557 37 H 8.274260 9.082168 10.454834 11.099894 10.456301 38 H 9.984003 10.556219 11.941817 12.773661 12.313377 39 H 8.093607 8.125634 9.411450 10.547162 10.529602 40 H 5.852835 6.089160 7.434674 8.441329 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933519 4.008659 45 H 3.452445 4.467317 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499666 5.265415 47 H 4.012442 4.753060 5.687582 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990296 4.159762 0.000000 34 H 4.430393 4.888540 4.860063 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822142 8.645519 8.506089 5.200997 5.216192 37 H 9.076260 8.204480 9.175977 5.577192 6.812331 38 H 10.968142 8.909805 10.780424 6.957707 8.937258 39 H 9.388505 7.201541 9.357897 4.970946 8.063243 40 H 7.082246 6.331651 7.461542 2.719900 5.603257 41 H 3.370755 5.081270 3.987886 3.169894 4.529554 42 H 3.392128 7.823610 4.583120 6.932385 6.068621 43 H 2.137027 7.935714 3.984634 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046170 46 H 4.263643 7.273947 6.122473 2.643118 3.063190 47 H 4.440392 8.506654 6.753646 3.897119 2.522328 48 H 3.087822 7.768083 5.614739 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745217 10.012454 7.276040 5.403246 42 H 11.085200 12.184457 13.844611 11.523564 9.463384 43 H 9.702893 11.103597 13.066258 11.494738 9.198124 44 H 5.982631 7.017738 8.972893 8.257090 6.076039 45 H 4.760315 5.417555 7.242162 6.630693 4.570604 46 H 5.820742 6.868737 8.433143 6.315157 3.972585 47 H 5.435613 7.015764 8.903288 7.513977 5.114633 48 H 6.733550 8.114913 9.912821 8.025280 5.639137 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465205 6.100837 4.761353 4.391125 47 H 4.920727 6.937288 6.025597 4.930399 4.837826 48 H 3.563346 5.200212 4.599525 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921725799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377985938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000362 -0.000003048 -0.000002085 2 9 -0.000000326 -0.000001428 -0.000000981 3 9 0.000002413 0.000002883 0.000001482 4 8 0.000000707 0.000000870 0.000000354 5 7 -0.000001752 0.000000602 0.000001041 6 7 -0.000002322 0.000001236 0.000001587 7 7 -0.000002692 0.000002276 0.000002233 8 7 0.000000437 -0.000001004 -0.000000518 9 7 -0.000000266 0.000001528 0.000001277 10 6 -0.000002837 0.000002253 0.000002193 11 6 -0.000002211 0.000001341 0.000001411 12 6 -0.000001366 -0.000000299 0.000000160 13 6 0.000000229 -0.000000173 -0.000000096 14 6 0.000000886 -0.000001190 -0.000001112 15 6 0.000002413 -0.000001025 -0.000001315 16 6 0.000000360 -0.000001640 -0.000001207 17 6 -0.000000395 -0.000002780 -0.000001807 18 6 -0.000000169 -0.000001440 -0.000001041 19 6 -0.000000328 0.000001103 0.000000794 20 6 -0.000000230 -0.000000830 -0.000000533 21 6 -0.000001015 -0.000001278 -0.000000794 22 6 -0.000001124 -0.000000655 -0.000000215 23 6 -0.000000252 0.000000398 0.000000366 24 6 0.000000570 0.000000874 0.000000447 25 6 0.000000443 0.000000300 0.000000047 26 6 0.000000602 0.000000372 0.000000135 27 6 0.000001486 0.000001401 0.000000614 28 6 0.000001745 0.000001867 0.000000737 29 6 0.000001374 0.000001139 0.000000524 30 6 0.000000786 0.000000002 -0.000000173 31 6 0.000000328 -0.000000261 -0.000000507 32 1 -0.000003009 0.000002926 0.000002841 33 1 -0.000002086 0.000000876 0.000001128 34 1 0.000000452 0.000000491 0.000000252 35 1 0.000000452 -0.000001857 -0.000001469 36 1 -0.000000891 -0.000003285 -0.000002195 37 1 -0.000001593 -0.000002166 -0.000001153 38 1 -0.000001662 -0.000001048 -0.000000317 39 1 0.000001152 0.000001737 0.000000960 40 1 0.000001206 0.000000613 0.000000162 41 1 0.000001657 0.000001939 0.000001037 42 1 0.000001744 0.000001446 0.000000645 43 1 0.000000519 -0.000000577 -0.000000493 44 1 -0.000001770 -0.000000985 -0.000000250 45 1 -0.000001713 -0.000000676 -0.000000038 46 1 0.000002815 -0.000000305 -0.000000896 47 1 0.000002822 -0.000001780 -0.000001969 48 1 0.000002772 -0.000000744 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000054 Search for a local minimum. Step number 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= -6.68D-11 DEPred=-9.09D-12 R= 7.36D+00 Trust test= 7.36D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.46739338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.027776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978891 7 7 0 2.756055 12.416619 4.498232 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927157 10 6 0 3.051727 11.639096 5.571728 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760550 11.221764 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874091 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370839 8.971706 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009164 11.663282 6.073709 33 1 0 0.888005 12.447577 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983357 6.870285 10.480065 38 1 0 0.701966 5.856559 11.966867 39 1 0 3.172412 4.956749 8.560390 40 1 0 1.461717 5.952126 7.064903 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640647 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497197 2.810641 0.000000 6 N 5.873975 5.190199 6.102716 3.050001 1.348857 7 N 7.592662 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066383 8.946687 10.038204 10 C 7.160623 5.850438 5.962833 3.965370 2.078518 11 C 6.566326 4.031928 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920559 22 C 6.077383 9.882372 11.564399 6.897504 7.821466 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583105 1.357314 4.071554 3.680218 3.650590 32 H 7.942150 6.924681 6.600340 4.689059 3.120254 33 H 6.760056 3.424431 4.751313 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769702 37 H 4.429220 8.663761 11.308067 6.518867 7.163508 38 H 6.780964 10.743011 12.603880 7.916835 8.661674 39 H 7.116278 9.699081 9.699572 5.747082 7.376928 40 H 4.908822 7.322818 7.945544 3.584580 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458545 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483509 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019417 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692419 16 C 4.670924 6.373360 1.303110 8.881514 5.928016 17 C 5.933969 7.965185 2.304645 7.761420 7.254170 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085527 10.192695 6.473621 1.162818 8.901590 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380875 8.643400 3.723887 4.831690 7.550394 22 C 7.094435 9.343243 4.867314 3.508665 8.145975 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240060 8.360837 4.238350 3.511626 7.175079 25 C 5.423032 7.579015 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574375 27 C 4.330991 4.251175 5.169165 11.432374 4.625696 28 C 5.405797 4.795032 6.524594 12.744365 5.455650 29 C 6.107709 5.300737 7.194160 13.836081 6.161871 30 C 5.873905 5.293124 6.667718 13.713277 6.122775 31 C 4.886862 4.789392 5.334115 12.496521 5.381595 32 H 2.099530 2.149402 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087730 12.132052 3.144527 34 H 3.170845 4.892416 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794655 8.857559 3.347899 7.720114 8.104388 37 H 6.739616 8.973704 4.064445 5.637740 7.944509 38 H 7.913288 10.150575 5.828675 3.485938 8.936269 39 H 6.520250 8.504360 4.881305 3.491963 7.321231 40 H 5.048270 7.074799 2.508214 5.652096 6.090922 41 H 4.104028 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974881 43 H 6.678201 5.999552 7.427548 14.627645 6.913153 44 H 3.256401 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195759 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602706 7.828142 3.475386 10.541101 7.667526 48 H 6.034200 6.809736 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220998 8.882952 8.861722 8.894292 9.233809 20 C 7.277390 5.294024 5.231029 4.918120 5.468141 21 C 8.253111 6.317512 6.466841 6.131351 6.768053 22 C 9.116550 7.394215 7.528691 7.325894 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907951 24 C 8.235271 6.768315 6.540716 6.572196 6.834927 25 C 7.275237 5.577273 5.290903 5.211970 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505567 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591784 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700137 37 H 8.499239 6.460295 6.755595 6.299391 7.056413 38 H 9.950471 8.249551 8.489065 8.260851 8.862823 39 H 8.485673 7.238723 6.889354 7.048743 7.169149 40 H 6.736963 5.109257 4.582952 4.582317 4.738386 41 H 3.799900 3.793032 2.719514 3.876426 3.841880 42 H 5.330239 6.088012 5.429666 6.191298 6.119752 43 H 4.920551 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709688 7.846645 6.941182 8.667663 6.993579 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375472 5.095153 4.964197 9.808009 6.071036 45 H 2.547183 3.860294 3.476799 8.050773 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027327 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085037 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742231 8.164422 7.888665 7.145747 6.668368 33 H 8.991489 9.939578 9.986752 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170910 8.492082 7.731304 6.503104 45 H 5.328545 6.429545 6.742470 6.043596 4.859886 46 H 6.422612 7.400994 7.263593 6.095650 4.868615 47 H 6.813667 7.961519 8.092943 7.108714 5.797762 48 H 7.822462 8.915000 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260281 7.057578 7.125570 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082175 10.454841 11.099897 10.456301 38 H 9.984004 10.556226 11.941823 12.773664 12.313375 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421690 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860067 0.000000 35 H 2.817956 7.099216 4.752646 3.499155 0.000000 36 H 7.822151 8.645567 8.506108 5.201006 5.216192 37 H 9.076260 8.204515 9.175979 5.577201 6.812324 38 H 10.968139 8.909821 10.780416 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970937 8.063245 40 H 7.082242 6.331608 7.461522 2.719888 5.603261 41 H 3.370755 5.081256 3.987906 3.169896 4.529554 42 H 3.392128 7.823585 4.583124 6.932386 6.068623 43 H 2.137027 7.935695 3.984624 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122479 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745228 10.012465 7.276038 5.403242 42 H 11.085206 12.184460 13.844614 11.523564 9.463384 43 H 9.702901 11.103595 13.066253 11.494733 9.198123 44 H 5.982648 7.017729 8.972874 8.257055 6.076012 45 H 4.760343 5.417555 7.242146 6.630649 4.570567 46 H 5.820733 6.868745 8.433162 6.315195 3.972620 47 H 5.435594 7.015763 8.903300 7.514015 5.114668 48 H 6.733541 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921073212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377333428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1390 607. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000258 -0.000003027 -0.000002119 2 9 -0.000000320 -0.000001458 -0.000000920 3 9 0.000002410 0.000002894 0.000001469 4 8 0.000000704 0.000000729 0.000000443 5 7 -0.000002209 0.000000786 0.000000953 6 7 -0.000002163 0.000001474 0.000001478 7 7 -0.000002682 0.000002162 0.000002301 8 7 0.000000328 -0.000000900 -0.000000879 9 7 -0.000000341 0.000001591 0.000001193 10 6 -0.000002526 0.000002260 0.000002348 11 6 -0.000002224 0.000001166 0.000001453 12 6 -0.000001382 -0.000000377 0.000000034 13 6 0.000000224 -0.000000030 -0.000000120 14 6 0.000000808 -0.000001236 -0.000001083 15 6 0.000002417 -0.000000992 -0.000001322 16 6 0.000000364 -0.000001612 -0.000001257 17 6 -0.000000588 -0.000002565 -0.000001744 18 6 -0.000000106 -0.000001538 -0.000001098 19 6 -0.000000524 0.000001156 0.000000649 20 6 -0.000000160 -0.000000864 -0.000000576 21 6 -0.000000964 -0.000001336 -0.000000592 22 6 -0.000000840 -0.000000768 -0.000000295 23 6 -0.000000208 0.000000388 0.000000417 24 6 0.000000486 0.000000885 0.000000685 25 6 0.000000686 0.000000204 0.000000065 26 6 0.000000732 0.000000260 0.000000015 27 6 0.000001319 0.000001444 0.000000717 28 6 0.000001743 0.000001779 0.000000962 29 6 0.000001503 0.000001113 0.000000401 30 6 0.000000725 0.000000031 -0.000000188 31 6 0.000000400 -0.000000432 -0.000000241 32 1 -0.000002997 0.000002976 0.000002864 33 1 -0.000002072 0.000000890 0.000001151 34 1 0.000000592 0.000000476 0.000000182 35 1 0.000000441 -0.000001892 -0.000001463 36 1 -0.000000925 -0.000003311 -0.000002103 37 1 -0.000001650 -0.000002124 -0.000001121 38 1 -0.000001680 -0.000001026 -0.000000383 39 1 0.000001071 0.000001749 0.000000965 40 1 0.000001174 0.000000610 0.000000139 41 1 0.000001594 0.000002029 0.000001013 42 1 0.000001739 0.000001470 0.000000599 43 1 0.000000437 -0.000000536 -0.000000527 44 1 -0.000001775 -0.000000933 -0.000000270 45 1 -0.000001730 -0.000000689 -0.000000070 46 1 0.000002792 -0.000000307 -0.000000921 47 1 0.000002847 -0.000001788 -0.000001985 48 1 0.000002789 -0.000000782 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000056 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= 9.09D-13 DEPred=-9.03D-12 R=-1.01D-01 Trust test=-1.01D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.85170251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23319 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.031093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972926 6.691898 2 9 0 -2.042506 10.785539 2.824358 3 9 0 2.437567 9.519138 0.032427 4 8 0 1.047526 8.397434 4.476824 5 7 0 1.088599 11.135391 5.110542 6 7 0 2.078619 10.843477 5.978909 7 7 0 2.756044 12.416633 4.498238 8 7 0 -0.525809 7.362371 6.471546 9 7 0 3.815695 4.289720 11.927136 10 6 0 3.051703 11.639125 5.571749 11 6 0 1.512226 12.064744 4.232919 12 6 0 -0.149037 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367137 7.088602 3.437490 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201008 7.294512 8.052842 18 6 0 -0.885711 7.039724 7.759750 19 6 0 3.020126 4.760509 11.221748 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086642 6.433768 10.050956 22 6 0 0.860693 5.874087 10.893466 23 6 0 2.039613 5.337471 10.355794 24 6 0 2.257449 5.370805 8.971694 25 6 0 1.301090 5.929629 8.137426 26 6 0 0.045829 9.650211 2.755025 27 6 0 1.187296 9.343380 2.014964 28 6 0 1.327455 9.829054 0.722530 29 6 0 0.361943 10.624942 0.121472 30 6 0 -0.782145 10.938164 0.849584 31 6 0 -0.919451 10.450130 2.139851 32 1 0 4.009134 11.663321 6.073742 33 1 0 0.888007 12.447572 3.438001 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247596 8.940677 4.114299 36 1 0 -2.738599 7.100025 8.970179 37 1 0 -0.983332 6.870311 10.480072 38 1 0 0.701985 5.856562 11.966864 39 1 0 3.172389 4.956698 8.560372 40 1 0 1.461700 5.952100 7.064895 41 1 0 1.964097 8.734182 2.460256 42 1 0 0.507704 10.988507 -0.889987 43 1 0 -1.569455 11.556173 0.430743 44 1 0 -0.968719 11.062318 4.851973 45 1 0 -0.299212 10.072567 6.164122 46 1 0 -0.480886 6.483536 3.640665 47 1 0 -2.257130 6.472958 3.592365 48 1 0 -1.339853 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876306 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402608 3.892666 5.497203 2.810639 0.000000 6 N 5.873934 5.190204 6.102734 3.050007 1.348857 7 N 7.592628 5.337454 5.332951 4.367316 2.190175 8 N 2.554329 5.226895 7.409150 2.743294 4.323694 9 N 9.347557 12.624371 13.066374 8.946688 10.038238 10 C 7.160583 5.850447 5.962851 3.965368 2.078519 11 C 6.566297 4.031938 4.998049 3.704672 1.346617 12 C 4.052628 3.011241 5.787040 2.423316 1.439971 13 C 4.016558 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745308 3.807808 5.654886 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288834 9.528504 4.955534 5.850726 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508578 12.173119 7.912798 9.039732 20 C 3.981366 7.578754 9.445940 4.705141 5.949942 21 C 4.703011 8.659505 10.782488 6.017746 6.920560 22 C 6.077384 9.882380 11.564389 6.897499 7.821476 23 C 6.762400 10.152225 11.145251 6.701485 7.876102 24 C 6.290489 9.251956 9.856551 5.552320 7.035991 25 C 4.973134 7.936510 8.936843 4.422032 6.025541 26 C 5.250403 2.378007 3.626311 2.353176 2.973481 27 C 6.422945 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841008 3.621154 2.353497 4.939727 5.067485 30 C 6.915757 2.347666 3.612191 4.791646 4.657719 31 C 5.583093 1.357314 4.071554 3.680218 3.650596 32 H 7.942107 6.924691 6.600366 4.689060 3.120255 33 H 6.760034 3.424444 4.751294 4.184282 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174344 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199908 10.607932 6.017330 6.769670 37 H 4.429222 8.663765 11.308056 6.518856 7.163496 38 H 6.780965 10.743019 12.603869 7.916826 8.661678 39 H 7.116277 9.699091 9.699571 5.747093 7.376975 40 H 4.908821 7.322824 7.945545 3.584594 5.552046 41 H 6.564429 4.515917 2.595127 2.240546 3.681890 42 H 8.880127 4.510113 2.595046 5.983955 6.030369 43 H 7.353745 2.558719 4.512693 5.761683 5.398409 44 H 4.128039 2.311028 6.100181 3.362675 2.074790 45 H 3.458506 3.834244 6.737501 2.732535 2.040991 46 H 4.225583 4.648897 5.545415 2.588090 5.124800 47 H 3.521840 4.385687 6.632688 3.925127 5.936079 48 H 4.644710 3.483510 4.930927 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375368 6.341141 0.000000 9 N 9.019455 11.061559 7.619271 0.000000 10 C 1.321260 1.358072 5.647908 9.746198 0.000000 11 C 2.204717 1.319584 5.592616 11.178458 2.084132 12 C 2.423553 3.593246 3.340202 9.959947 3.460160 13 C 3.273621 4.331230 2.941167 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024798 5.678487 15 C 5.694835 6.820097 3.160424 10.332937 6.692420 16 C 4.670915 6.373352 1.303110 8.881512 5.928007 17 C 5.933932 7.965155 2.304646 7.761420 7.254134 18 C 5.140738 7.267117 1.375900 6.858049 6.437785 19 C 8.085560 10.192720 6.473620 1.162818 8.901620 20 C 5.499942 7.730939 2.454549 5.391183 6.706132 21 C 6.380866 8.643391 3.723888 4.831690 7.550381 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033829 9.216223 5.076317 2.592559 7.976356 24 C 6.240103 8.360867 4.238349 3.511625 7.175117 25 C 5.423067 7.579037 2.857528 4.834712 6.499669 26 C 3.993689 4.247016 4.401535 11.272727 4.574385 27 C 4.331006 4.251176 5.169163 11.432371 4.625709 28 C 5.405814 4.795039 6.524592 12.744361 5.455668 29 C 6.107726 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713282 6.122792 31 C 4.886872 4.789403 5.334117 12.496528 5.381608 32 H 2.099530 2.149402 6.262758 9.416455 1.081321 33 H 3.232165 2.148167 6.087738 12.132078 3.144527 34 H 3.170855 4.892413 1.907554 8.095986 4.262603 35 H 5.080705 6.104596 3.318466 10.928647 6.122774 36 H 6.794610 8.857521 3.347899 7.720115 8.104342 37 H 6.739589 8.973682 4.064447 5.637739 7.944479 38 H 7.913283 10.150570 5.828676 3.485938 8.936259 39 H 6.520311 8.504405 4.881303 3.491962 7.321288 40 H 5.048319 7.074831 2.508211 5.652095 6.090965 41 H 4.104042 4.282638 4.916498 10.620897 4.393514 42 H 7.047733 6.010619 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627652 6.913171 44 H 3.256400 3.979089 4.063102 10.900304 4.124873 45 H 2.506528 4.195760 2.736973 9.142544 3.746150 46 H 5.570237 6.812839 2.964499 9.588485 6.541282 47 H 6.602707 7.828140 3.475371 10.541068 7.667525 48 H 6.034205 6.809735 4.161718 11.278789 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150876 4.730081 4.783746 3.914677 4.694594 18 C 6.590862 4.327566 4.230881 3.663403 4.349264 19 C 10.221024 8.882980 8.861729 8.894288 9.233784 20 C 7.277395 5.294037 5.231031 4.918118 5.468127 21 C 8.253110 6.317520 6.466841 6.131350 6.768043 22 C 9.116558 7.394230 7.528693 7.325893 7.875904 23 C 9.111747 7.595112 7.563949 7.518565 7.907929 24 C 8.235300 6.768347 6.540725 6.572192 6.834901 25 C 7.275259 5.577300 5.290911 5.211966 5.527391 26 C 3.188175 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786863 4.705520 29 C 4.505572 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156201 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814141 34 H 4.282798 2.642697 1.921562 2.497050 3.079451 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072149 5.684329 5.842789 4.953398 5.700148 37 H 8.499228 6.460294 6.755590 6.299392 7.056410 38 H 9.950474 8.249563 8.489065 8.260850 8.862811 39 H 8.485712 7.238761 6.889367 7.048738 7.169117 40 H 6.736992 5.109289 4.582964 4.582311 4.738357 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330245 6.088012 5.429666 6.191296 6.119750 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228371 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719538 1.402237 26 C 3.850713 6.218075 5.720986 10.219639 6.713637 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.520999 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511313 6.823766 6.573833 11.418095 7.715334 32 H 6.709678 7.846604 6.941166 8.667693 6.993575 33 H 5.682924 7.575803 7.146217 11.145563 7.982350 34 H 2.442890 4.162610 3.138756 7.033589 3.729521 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120236 6.251178 9.678275 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506570 8.755398 8.635980 13.553268 9.826391 44 H 3.375473 5.095140 4.964204 9.808042 6.071054 45 H 2.547177 3.860269 3.476801 8.050810 4.410030 46 H 2.756530 4.804561 4.176134 8.526354 5.058086 47 H 2.705175 4.535852 4.423699 9.433418 5.598721 48 H 3.435112 5.728542 5.400637 10.196863 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963626 7.864576 6.662481 27 C 8.640944 9.537844 9.292104 8.082244 7.010791 28 C 10.027321 10.922801 10.652759 9.422822 8.377762 29 C 10.787114 11.783686 11.641017 10.465435 9.337210 30 C 10.268328 11.367646 11.388508 10.305498 9.085039 31 C 8.911247 10.036676 10.119144 9.086601 7.831772 32 H 7.742211 8.164414 7.888686 7.145788 6.668397 33 H 8.991493 9.939588 9.986771 9.087231 8.046044 34 H 5.048910 5.935815 5.782127 4.674053 3.489233 35 H 6.796927 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973108 8.595514 7.334656 6.366738 42 H 11.866049 12.850356 12.678665 11.483594 10.378627 43 H 10.999375 12.151555 12.255785 11.218369 9.964486 44 H 7.016477 8.170932 8.492112 7.731337 6.503132 45 H 5.328557 6.429565 6.742503 6.043637 4.859921 46 H 6.422595 7.400972 7.263563 6.095615 4.868584 47 H 6.813658 7.961503 8.092917 7.108681 5.797733 48 H 7.822453 8.914985 8.895379 7.770265 6.493748 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260304 7.057603 7.125590 33 H 3.000159 3.427917 3.797833 3.820745 3.430397 34 H 3.193588 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016887 9.192556 37 H 8.274259 9.082167 10.454833 11.099893 10.456300 38 H 9.984002 10.556218 11.941816 12.773661 12.313377 39 H 8.093608 8.125635 9.411451 10.547163 10.529603 40 H 5.852836 6.089161 7.434675 8.441330 8.278029 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688420 4.793548 5.499666 5.265415 47 H 4.012442 4.753060 5.687582 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990296 4.159762 0.000000 34 H 4.430393 4.888541 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499154 0.000000 36 H 7.822141 8.645515 8.506088 5.200996 5.216192 37 H 9.076260 8.204475 9.175975 5.577191 6.812331 38 H 10.968141 8.909803 10.780424 6.957706 8.937258 39 H 9.388506 7.201546 9.357900 4.970948 8.063243 40 H 7.082247 6.331655 7.461544 2.719902 5.603257 41 H 3.370755 5.081270 3.987884 3.169894 4.529554 42 H 3.392128 7.823612 4.583119 6.932385 6.068621 43 H 2.137027 7.935715 3.984635 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543566 3.046170 46 H 4.263643 7.273948 6.122472 2.643117 3.063190 47 H 4.440392 8.506654 6.753645 3.897118 2.522328 48 H 3.087821 7.768084 5.614738 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745216 10.012453 7.276041 5.403247 42 H 11.085199 12.184456 13.844610 11.523565 9.463385 43 H 9.702892 11.103596 13.066258 11.494739 9.198125 44 H 5.982630 7.017737 8.972894 8.257093 6.076042 45 H 4.760312 5.417554 7.242162 6.630697 4.570607 46 H 5.820743 6.868736 8.433142 6.315154 3.972583 47 H 5.435615 7.015765 8.903288 7.513974 5.114631 48 H 6.733551 8.114913 9.912821 8.025279 5.639136 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465205 6.100837 4.761354 4.391125 47 H 4.920728 6.937288 6.025597 4.930399 4.837825 48 H 3.563346 5.200212 4.599525 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922119964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378380093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000029 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000338 -0.000003058 -0.000002087 2 9 -0.000000313 -0.000001433 -0.000000987 3 9 0.000002425 0.000002879 0.000001474 4 8 0.000000696 0.000000876 0.000000354 5 7 -0.000001745 0.000000602 0.000001051 6 7 -0.000002335 0.000001232 0.000001578 7 7 -0.000002688 0.000002294 0.000002226 8 7 0.000000402 -0.000000976 -0.000000559 9 7 -0.000000286 0.000001540 0.000001260 10 6 -0.000002843 0.000002243 0.000002194 11 6 -0.000002224 0.000001334 0.000001408 12 6 -0.000001369 -0.000000290 0.000000165 13 6 0.000000219 -0.000000169 -0.000000102 14 6 0.000000882 -0.000001193 -0.000001104 15 6 0.000002409 -0.000001026 -0.000001312 16 6 0.000000378 -0.000001630 -0.000001240 17 6 -0.000000424 -0.000002783 -0.000001790 18 6 -0.000000166 -0.000001438 -0.000001040 19 6 -0.000000177 0.000001016 0.000000926 20 6 -0.000000244 -0.000000831 -0.000000529 21 6 -0.000001042 -0.000001264 -0.000000790 22 6 -0.000001220 -0.000000611 -0.000000177 23 6 -0.000000266 0.000000405 0.000000365 24 6 0.000000587 0.000000878 0.000000335 25 6 0.000000433 0.000000308 0.000000014 26 6 0.000000589 0.000000383 0.000000126 27 6 0.000001479 0.000001400 0.000000626 28 6 0.000001745 0.000001868 0.000000734 29 6 0.000001367 0.000001142 0.000000523 30 6 0.000000785 -0.000000002 -0.000000159 31 6 0.000000336 -0.000000265 -0.000000505 32 1 -0.000003000 0.000002926 0.000002843 33 1 -0.000002081 0.000000874 0.000001135 34 1 0.000000460 0.000000484 0.000000256 35 1 0.000000465 -0.000001864 -0.000001461 36 1 -0.000000896 -0.000003289 -0.000002186 37 1 -0.000001594 -0.000002166 -0.000001149 38 1 -0.000001661 -0.000001051 -0.000000292 39 1 0.000001178 0.000001726 0.000000954 40 1 0.000001211 0.000000614 0.000000153 41 1 0.000001654 0.000001937 0.000001038 42 1 0.000001746 0.000001448 0.000000639 43 1 0.000000519 -0.000000576 -0.000000493 44 1 -0.000001757 -0.000000994 -0.000000246 45 1 -0.000001708 -0.000000668 -0.000000045 46 1 0.000002814 -0.000000306 -0.000000899 47 1 0.000002826 -0.000001780 -0.000001971 48 1 0.000002772 -0.000000747 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 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 0.000000058 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= 4.55D-13 DEPred=-1.03D-11 R=-4.41D-02 Trust test=-4.41D-02 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.14756044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23319 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.127378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972881 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078647 10.843444 5.978891 7 7 0 2.756056 12.416619 4.498232 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289774 11.927158 10 6 0 3.051728 11.639095 5.571728 11 6 0 1.512234 12.064737 4.232925 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311800 4.361173 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020133 4.760552 11.221765 20 6 0 0.115652 6.462881 8.663407 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874091 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722527 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782143 10.938185 0.849596 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009166 11.663281 6.073708 33 1 0 0.888005 12.447577 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099964 8.970158 37 1 0 -0.983357 6.870285 10.480065 38 1 0 0.701966 5.856560 11.966867 39 1 0 3.172412 4.956751 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988530 -0.889978 43 1 0 -1.569449 11.556203 0.430762 44 1 0 -0.968703 11.062311 4.851991 45 1 0 -0.299190 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640646 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339876 7.401354 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892661 5.497196 2.810641 0.000000 6 N 5.873977 5.190199 6.102715 3.050001 1.348857 7 N 7.592663 5.337442 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743292 4.323684 9 N 9.347557 12.624358 13.066383 8.946687 10.038203 10 C 7.160625 5.850438 5.962832 3.965370 2.078518 11 C 6.566328 4.031928 4.998053 3.704683 1.346617 12 C 4.052659 3.011242 5.787039 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920558 22 C 6.077383 9.882372 11.564400 6.897505 7.821465 23 C 6.762400 10.152215 11.145259 6.701485 7.876075 24 C 6.290490 9.251947 9.856556 5.552314 7.035954 25 C 4.973135 7.936503 8.936847 4.422026 6.025511 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067477 30 C 6.915768 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942152 6.924681 6.600339 4.689059 3.120254 33 H 6.760057 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240759 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017340 6.769704 37 H 4.429220 8.663760 11.308067 6.518867 7.163508 38 H 6.780963 10.743011 12.603881 7.916835 8.661673 39 H 7.116277 9.699081 9.699573 5.747082 7.376926 40 H 4.908822 7.322818 7.945545 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128067 2.311030 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040991 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385689 6.632690 3.925127 5.936079 48 H 4.644692 3.483509 4.930929 3.323393 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019415 11.061528 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746162 0.000000 11 C 2.204717 1.319584 5.592609 11.178428 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332965 6.692419 16 C 4.670924 6.373360 1.303110 8.881513 5.928016 17 C 5.933970 7.965186 2.304645 7.761420 7.254172 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085525 10.192693 6.473621 1.162818 8.901589 20 C 5.499937 7.730938 2.454549 5.391183 6.706132 21 C 6.380875 8.643399 3.723887 4.831690 7.550394 22 C 7.094434 9.343243 4.867314 3.508665 8.145974 23 C 7.033800 9.216203 5.076317 2.592560 7.976333 24 C 6.240058 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579014 2.857529 4.834713 6.499640 26 C 3.993678 4.247012 4.401534 11.272723 4.574375 27 C 4.330990 4.251175 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455650 29 C 6.107708 5.300736 7.194160 13.836081 6.161871 30 C 5.873905 5.293124 6.667718 13.713276 6.122774 31 C 4.886862 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262754 9.416417 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794657 8.857560 3.347899 7.720114 8.104390 37 H 6.739617 8.973704 4.064445 5.637740 7.944510 38 H 7.913288 10.150575 5.828675 3.485938 8.936269 39 H 6.520247 8.504359 4.881305 3.491963 7.321229 40 H 5.048268 7.074798 2.508214 5.652096 6.090921 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627644 6.913152 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195759 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588522 6.541282 47 H 6.602706 7.828142 3.475387 10.541103 7.667526 48 H 6.034200 6.809736 4.161731 11.278819 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220997 8.882950 8.861722 8.894292 9.233810 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253110 6.317511 6.466841 6.131351 6.768053 22 C 9.116550 7.394214 7.528691 7.325894 7.875919 23 C 9.111725 7.595085 7.563942 7.518568 7.907953 24 C 8.235270 6.768314 6.540715 6.572197 6.834929 25 C 7.275236 5.577272 5.290903 5.211971 5.527416 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499239 6.460295 6.755594 6.299391 7.056413 38 H 9.950470 8.249550 8.489065 8.260851 8.862824 39 H 8.485671 7.238721 6.889354 7.048743 7.169150 40 H 6.736962 5.109256 4.582952 4.582317 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330239 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667661 6.993579 33 H 5.682927 7.575820 7.146218 11.145538 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024119 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553261 9.826389 44 H 3.375472 5.095154 4.964196 9.808007 6.071036 45 H 2.547184 3.860296 3.476799 8.050771 4.410011 46 H 2.756531 4.804554 4.176143 8.526390 5.058106 47 H 2.705173 4.535835 4.423703 9.433450 5.598737 48 H 3.435112 5.728534 5.400643 10.196890 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010791 28 C 10.027328 10.922807 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465435 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085037 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742231 8.164421 7.888663 7.145745 6.668367 33 H 8.991489 9.939577 9.986750 9.087206 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999372 12.151550 12.255779 11.218364 9.964483 44 H 7.016461 8.170908 8.492081 7.731303 6.503103 45 H 5.328544 6.429543 6.742469 6.043595 4.859884 46 H 6.422613 7.400996 7.263595 6.095652 4.868617 47 H 6.813667 7.961520 8.092944 7.108716 5.797764 48 H 7.822463 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260280 7.057578 7.125570 33 H 3.000166 3.427934 3.797848 3.820751 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058571 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274264 9.082175 10.454841 11.099897 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125632 9.411450 10.547160 10.529597 40 H 5.852831 6.089157 7.434673 8.441329 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452445 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687584 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645569 8.506110 5.201006 5.216192 37 H 9.076260 8.204516 9.175978 5.577201 6.812323 38 H 10.968138 8.909820 10.780415 6.957713 8.937252 39 H 9.388498 7.201478 9.357867 4.970937 8.063245 40 H 7.082243 6.331606 7.461522 2.719888 5.603261 41 H 3.370755 5.081255 3.987906 3.169896 4.529554 42 H 3.392128 7.823584 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780796 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263642 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745228 10.012466 7.276038 5.403242 42 H 11.085207 12.184460 13.844613 11.523564 9.463385 43 H 9.702901 11.103594 13.066253 11.494733 9.198123 44 H 5.982649 7.017728 8.972872 8.257054 6.076011 45 H 4.760344 5.417554 7.242145 6.630648 4.570566 46 H 5.820733 6.868746 8.433163 6.315197 3.972622 47 H 5.435593 7.015763 8.903301 7.514017 5.114670 48 H 6.733540 8.114916 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920975971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377236197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000031 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3567 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3084 751. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 -0.000003040 -0.000002106 2 9 -0.000000331 -0.000001451 -0.000000906 3 9 0.000002406 0.000002890 0.000001471 4 8 0.000000706 0.000000705 0.000000439 5 7 -0.000002246 0.000000765 0.000000970 6 7 -0.000002147 0.000001488 0.000001465 7 7 -0.000002631 0.000002177 0.000002309 8 7 0.000000349 -0.000000918 -0.000000810 9 7 -0.000000367 0.000001604 0.000001169 10 6 -0.000002516 0.000002245 0.000002354 11 6 -0.000002258 0.000001165 0.000001447 12 6 -0.000001432 -0.000000379 0.000000028 13 6 0.000000267 0.000000025 -0.000000085 14 6 0.000000825 -0.000001254 -0.000001102 15 6 0.000002448 -0.000000993 -0.000001318 16 6 0.000000363 -0.000001600 -0.000001247 17 6 -0.000000532 -0.000002569 -0.000001750 18 6 -0.000000117 -0.000001543 -0.000001105 19 6 -0.000000294 0.000001018 0.000000849 20 6 -0.000000167 -0.000000860 -0.000000584 21 6 -0.000000977 -0.000001325 -0.000000675 22 6 -0.000000985 -0.000000699 -0.000000254 23 6 -0.000000303 0.000000448 0.000000362 24 6 0.000000484 0.000000908 0.000000505 25 6 0.000000608 0.000000243 0.000000071 26 6 0.000000728 0.000000247 0.000000027 27 6 0.000001330 0.000001439 0.000000705 28 6 0.000001716 0.000001801 0.000000940 29 6 0.000001504 0.000001103 0.000000417 30 6 0.000000758 0.000000027 -0.000000213 31 6 0.000000397 -0.000000429 -0.000000254 32 1 -0.000002997 0.000002973 0.000002857 33 1 -0.000002078 0.000000900 0.000001149 34 1 0.000000589 0.000000488 0.000000175 35 1 0.000000421 -0.000001879 -0.000001470 36 1 -0.000000922 -0.000003314 -0.000002125 37 1 -0.000001636 -0.000002140 -0.000001113 38 1 -0.000001664 -0.000001042 -0.000000343 39 1 0.000001126 0.000001729 0.000000972 40 1 0.000001187 0.000000605 0.000000155 41 1 0.000001596 0.000002021 0.000001019 42 1 0.000001738 0.000001467 0.000000612 43 1 0.000000435 -0.000000531 -0.000000523 44 1 -0.000001750 -0.000000949 -0.000000264 45 1 -0.000001728 -0.000000689 -0.000000087 46 1 0.000002785 -0.000000301 -0.000000921 47 1 0.000002824 -0.000001800 -0.000001979 48 1 0.000002788 -0.000000776 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000042 Search for a local minimum. Step number 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= 4.14D-11 DEPred=-1.13D-11 R=-3.67D+00 Trust test=-3.67D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.15548907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00000 -0.00000 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00000 -0.00000 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00000 -0.00000 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.050187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972909 6.691892 2 9 0 -2.042503 10.785546 2.824364 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088605 11.135386 5.110542 6 7 0 2.078628 10.843466 5.978904 7 7 0 2.756050 12.416627 4.498237 8 7 0 -0.525809 7.362373 6.471547 9 7 0 3.815698 4.289738 11.927143 10 6 0 3.051712 11.639114 5.571743 11 6 0 1.512231 12.064741 4.232921 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201013 7.294497 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020128 4.760524 11.221754 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433763 10.050955 22 6 0 0.860688 5.874087 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257455 5.370819 8.971699 25 6 0 1.301094 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009145 11.663306 6.073733 33 1 0 0.888009 12.447574 3.438007 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100002 8.970171 37 1 0 -0.983342 6.870299 10.480069 38 1 0 0.701977 5.856558 11.966865 39 1 0 3.172398 4.956720 8.560379 40 1 0 1.461708 5.952112 7.064898 41 1 0 1.964093 8.734177 2.460251 42 1 0 0.507701 10.988513 -0.889985 43 1 0 -1.569454 11.556182 0.430750 44 1 0 -0.968713 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472963 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402621 3.892664 5.497203 2.810640 0.000000 6 N 5.873949 5.190202 6.102731 3.050005 1.348857 7 N 7.592641 5.337451 5.332952 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347557 12.624367 13.066378 8.946688 10.038226 10 C 7.160598 5.850444 5.962848 3.965368 2.078519 11 C 6.566309 4.031936 4.998052 3.704675 1.346617 12 C 4.052640 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745301 3.807808 5.654884 2.936641 5.020582 16 C 1.737581 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955537 5.850736 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187575 11.508574 12.173122 7.912798 9.039721 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782492 6.017749 6.920560 22 C 6.077384 9.882377 11.564393 6.897501 7.821473 23 C 6.762400 10.152221 11.145254 6.701485 7.876092 24 C 6.290489 9.251952 9.856552 5.552318 7.035977 25 C 4.973134 7.936506 8.936844 4.422029 6.025529 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584562 29 C 7.841011 3.621154 2.353497 4.939727 5.067484 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650594 32 H 7.942123 6.924688 6.600361 4.689059 3.120255 33 H 6.760044 3.424441 4.751301 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769682 37 H 4.429222 8.663764 11.308060 6.518861 7.163501 38 H 6.780964 10.743017 12.603874 7.916830 8.661678 39 H 7.116277 9.699087 9.699571 5.747088 7.376957 40 H 4.908821 7.322821 7.945543 3.584588 5.552030 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030368 43 H 7.353749 2.558719 4.512693 5.761683 5.398407 44 H 4.128051 2.311027 6.100182 3.362675 2.074790 45 H 3.458521 3.834244 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545413 2.588090 5.124800 47 H 3.521828 4.385688 6.632687 3.925127 5.936079 48 H 4.644703 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019441 11.061547 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746184 0.000000 11 C 2.204717 1.319584 5.592613 11.178448 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692419 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933945 7.965166 2.304645 7.761420 7.254147 18 C 5.140741 7.267120 1.375899 6.858049 6.437788 19 C 8.085548 10.192710 6.473620 1.162818 8.901608 20 C 5.499939 7.730938 2.454549 5.391183 6.706131 21 C 6.380869 8.643394 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033818 9.216215 5.076317 2.592560 7.976346 24 C 6.240085 8.360853 4.238349 3.511625 7.175100 25 C 5.423052 7.579026 2.857528 4.834713 6.499656 26 C 3.993686 4.247016 4.401534 11.272726 4.574383 27 C 4.331003 4.251177 5.169163 11.432373 4.625706 28 C 5.405811 4.795039 6.524593 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836082 6.161887 30 C 5.873915 5.293137 6.667718 13.713280 6.122789 31 C 4.886869 4.789401 5.334116 12.496526 5.381605 32 H 2.099530 2.149402 6.262754 9.416440 1.081321 33 H 3.232165 2.148167 6.087735 12.132068 3.144527 34 H 3.170850 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104595 3.318466 10.928646 6.122773 36 H 6.794626 8.857535 3.347899 7.720115 8.104359 37 H 6.739600 8.973690 4.064446 5.637740 7.944490 38 H 7.913286 10.150572 5.828675 3.485938 8.936262 39 H 6.520286 8.504385 4.881304 3.491962 7.321264 40 H 5.048298 7.074816 2.508212 5.652096 6.090945 41 H 4.104039 4.282641 4.916498 10.620900 4.393513 42 H 7.047729 6.010617 8.270984 14.835606 6.974898 43 H 6.678210 5.999567 7.427548 14.627650 6.913167 44 H 3.256401 3.979089 4.063096 10.900292 4.124873 45 H 2.506530 4.195760 2.736966 9.142532 3.746151 46 H 5.570235 6.812840 2.964506 9.588497 6.541281 47 H 6.602707 7.828141 3.475377 10.541080 7.667525 48 H 6.034203 6.809736 4.161723 11.278799 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730089 4.783749 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221014 8.882971 8.861727 8.894290 9.233792 20 C 7.277393 5.294033 5.231030 4.918119 5.468132 21 C 8.253111 6.317519 6.466841 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325893 7.875908 23 C 9.111739 7.595103 7.563947 7.518566 7.907937 24 C 8.235288 6.768335 6.540721 6.572194 6.834910 25 C 7.275249 5.577290 5.290908 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705519 29 C 4.505572 5.043330 4.345421 5.136836 5.146979 30 C 4.240314 4.364080 3.843954 4.426715 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809977 5.814143 34 H 4.282798 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700143 37 H 8.499233 6.460296 6.755593 6.299392 7.056411 38 H 9.950474 8.249560 8.489066 8.260850 8.862815 39 H 8.485695 7.238747 6.889362 7.048739 7.169128 40 H 6.736978 5.109276 4.582959 4.582312 4.738368 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330245 6.088012 5.429666 6.191296 6.119749 43 H 4.920561 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236734 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219638 6.713637 27 C 4.871668 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780870 8.709600 29 C 6.577331 8.975921 8.529581 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715334 32 H 6.709681 7.846618 6.941170 8.667680 6.993574 33 H 5.682926 7.575811 7.146218 11.145554 7.982347 34 H 2.442891 4.162613 3.138758 7.033589 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610018 13.848984 10.578390 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375473 5.095147 4.964203 9.808032 6.071049 45 H 2.547179 3.860279 3.476801 8.050798 4.410024 46 H 2.756531 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662479 27 C 8.640947 9.537846 9.292105 8.082244 7.010790 28 C 10.027324 10.922804 10.652760 9.422822 8.377762 29 C 10.787115 11.783687 11.641018 10.465435 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086599 7.831769 32 H 7.742217 8.164415 7.888675 7.145769 6.668383 33 H 8.991493 9.939585 9.986764 9.087221 8.046036 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973112 8.595517 7.334656 6.366738 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999374 12.151554 12.255783 11.218367 9.964484 44 H 7.016474 8.170926 8.492103 7.731326 6.503122 45 H 5.328555 6.429560 6.742493 6.043623 4.859909 46 H 6.422601 7.400980 7.263573 6.095627 4.868595 47 H 6.813660 7.961508 8.092926 7.108692 5.797743 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260299 7.057598 7.125586 33 H 3.000162 3.427923 3.797839 3.820748 3.430398 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274262 9.082170 10.454837 11.099895 10.456301 38 H 9.984003 10.556222 11.941819 12.773663 12.313377 39 H 8.093605 8.125633 9.411450 10.547161 10.529600 40 H 5.852833 6.089158 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990296 4.159762 0.000000 34 H 4.430393 4.888537 4.860063 0.000000 35 H 2.817955 7.099216 4.752651 3.499155 0.000000 36 H 7.822145 8.645533 8.506097 5.201000 5.216192 37 H 9.076260 8.204489 9.175979 5.577195 6.812328 38 H 10.968141 8.909808 10.780422 6.957709 8.937256 39 H 9.388503 7.201518 9.357886 4.970943 8.063244 40 H 7.082244 6.331633 7.461534 2.719896 5.603258 41 H 3.370755 5.081268 3.987892 3.169894 4.529553 42 H 3.392128 7.823606 4.583122 6.932386 6.068621 43 H 2.137027 7.935710 3.984633 6.554315 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584772 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122474 2.643121 3.063190 47 H 4.440393 8.506653 6.753647 3.897121 2.522329 48 H 3.087821 7.768082 5.614740 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012459 7.276039 5.403244 42 H 11.085201 12.184458 13.844612 11.523564 9.463383 43 H 9.702895 11.103596 13.066257 11.494736 9.198123 44 H 5.982639 7.017737 8.972889 8.257079 6.076031 45 H 4.760325 5.417557 7.242159 6.630680 4.570593 46 H 5.820738 6.868739 8.433148 6.315169 3.972597 47 H 5.435606 7.015763 8.903291 7.513989 5.114645 48 H 6.733546 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921430535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377690727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3123 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000198 -0.000003073 -0.000002136 2 9 -0.000000263 -0.000001451 -0.000001021 3 9 0.000002455 0.000002875 0.000001445 4 8 0.000000673 0.000000875 0.000000367 5 7 -0.000001764 0.000000714 0.000001007 6 7 -0.000002349 0.000001223 0.000001576 7 7 -0.000002738 0.000002293 0.000002197 8 7 0.000000346 -0.000000901 -0.000000828 9 7 -0.000000353 0.000001588 0.000001197 10 6 -0.000002807 0.000002241 0.000002210 11 6 -0.000002221 0.000001267 0.000001441 12 6 -0.000001350 -0.000000324 0.000000156 13 6 0.000000191 -0.000000126 -0.000000154 14 6 0.000000811 -0.000001211 -0.000001016 15 6 0.000002402 -0.000001005 -0.000001307 16 6 0.000000326 -0.000001609 -0.000001272 17 6 -0.000000593 -0.000002708 -0.000001788 18 6 -0.000000133 -0.000001484 -0.000000947 19 6 -0.000000133 0.000000975 0.000000971 20 6 -0.000000215 -0.000000840 -0.000000522 21 6 -0.000001033 -0.000001293 -0.000000683 22 6 -0.000001152 -0.000000644 -0.000000190 23 6 -0.000000305 0.000000432 0.000000310 24 6 0.000000590 0.000000867 0.000000410 25 6 0.000000557 0.000000264 0.000000013 26 6 0.000000638 0.000000394 0.000000061 27 6 0.000001389 0.000001416 0.000000689 28 6 0.000001780 0.000001814 0.000000814 29 6 0.000001367 0.000001161 0.000000472 30 6 0.000000711 0.000000006 -0.000000093 31 6 0.000000364 -0.000000309 -0.000000416 32 1 -0.000002986 0.000002933 0.000002856 33 1 -0.000002064 0.000000875 0.000001159 34 1 0.000000488 0.000000483 0.000000256 35 1 0.000000511 -0.000001909 -0.000001451 36 1 -0.000000917 -0.000003307 -0.000002123 37 1 -0.000001622 -0.000002150 -0.000001139 38 1 -0.000001661 -0.000001047 -0.000000301 39 1 0.000001157 0.000001735 0.000000963 40 1 0.000001202 0.000000618 0.000000116 41 1 0.000001647 0.000001958 0.000001022 42 1 0.000001754 0.000001461 0.000000605 43 1 0.000000512 -0.000000567 -0.000000506 44 1 -0.000001732 -0.000001002 -0.000000239 45 1 -0.000001709 -0.000000659 -0.000000047 46 1 0.000002802 -0.000000311 -0.000000912 47 1 0.000002851 -0.000001773 -0.000001983 48 1 0.000002775 -0.000000765 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001411 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 0.000000045 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -5.46D-11 DEPred=-5.05D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.67399073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.928993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972876 6.691880 2 9 0 -2.042496 10.785559 2.824376 3 9 0 2.437553 9.519137 0.032417 4 8 0 1.047521 8.397415 4.476812 5 7 0 1.088619 11.135371 5.110540 6 7 0 2.078651 10.843440 5.978888 7 7 0 2.756058 12.416617 4.498231 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289781 11.927161 10 6 0 3.051731 11.639091 5.571725 11 6 0 1.512235 12.064736 4.232926 12 6 0 -0.149021 10.399692 5.133799 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367157 7.088610 3.437479 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201024 7.294464 8.052825 18 6 0 -0.885719 7.039707 7.759744 19 6 0 3.020133 4.760557 11.221767 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086659 6.433756 10.050954 22 6 0 0.860680 5.874090 10.893470 23 6 0 2.039616 5.337502 10.355807 24 6 0 2.257464 5.370846 8.971709 25 6 0 1.301101 5.929654 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829058 0.722527 29 6 0 0.361940 10.624960 0.121479 30 6 0 -0.782142 10.938187 0.849598 31 6 0 -0.919447 10.450145 2.139862 32 1 0 4.009170 11.663275 6.073703 33 1 0 0.888004 12.447579 3.438023 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247597 8.940688 4.114306 36 1 0 -2.738621 7.099957 8.970155 37 1 0 -0.983362 6.870279 10.480064 38 1 0 0.701962 5.856557 11.966867 39 1 0 3.172417 4.956760 8.560394 40 1 0 1.461721 5.952133 7.064905 41 1 0 1.964086 8.734167 2.460242 42 1 0 0.507700 10.988531 -0.889977 43 1 0 -1.569448 11.556207 0.430765 44 1 0 -0.968701 11.062310 4.851993 45 1 0 -0.299187 10.072547 6.164129 46 1 0 -0.480909 6.483537 3.640645 47 1 0 -2.257154 6.472972 3.592356 48 1 0 -1.339878 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630258 4.240518 4.789895 0.000000 5 N 5.402649 3.892659 5.497197 2.810642 0.000000 6 N 5.873983 5.190198 6.102713 3.050000 1.348857 7 N 7.592668 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347558 12.624356 13.066384 8.946687 10.038198 10 C 7.160630 5.850436 5.962831 3.965370 2.078518 11 C 6.566332 4.031925 4.998056 3.704685 1.346617 12 C 4.052663 3.011242 5.787040 2.423315 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745287 3.807809 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955544 5.850757 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187576 11.508565 12.173128 7.912797 9.039696 20 C 3.981365 7.578749 9.445947 4.705144 5.949932 21 C 4.703010 8.659499 10.782499 6.017755 6.920560 22 C 6.077383 9.882370 11.564401 6.897506 7.821465 23 C 6.762400 10.152213 11.145259 6.701485 7.876072 24 C 6.290490 9.251945 9.856555 5.552313 7.035949 25 C 4.973135 7.936501 8.936846 4.422025 6.025507 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915768 2.347666 3.612191 4.791646 4.657710 31 C 5.583106 1.357314 4.071554 3.680218 3.650588 32 H 7.942158 6.924679 6.600336 4.689058 3.120254 33 H 6.760060 3.424428 4.751318 4.184299 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017342 6.769709 37 H 4.429220 8.663760 11.308069 6.518870 7.163512 38 H 6.780963 10.743010 12.603883 7.916836 8.661674 39 H 7.116278 9.699078 9.699571 5.747079 7.376919 40 H 4.908823 7.322816 7.945543 3.584577 5.552000 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128070 2.311030 6.100186 3.362675 2.074789 45 H 3.458553 3.834249 6.737499 2.732532 2.040992 46 H 4.225563 4.648897 5.545412 2.588089 5.124800 47 H 3.521805 4.385690 6.632688 3.925126 5.936079 48 H 4.644690 3.483510 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341137 0.000000 9 N 9.019410 11.061525 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746158 0.000000 11 C 2.204717 1.319584 5.592608 11.178424 2.084132 12 C 2.423553 3.593246 3.340186 9.959912 3.460160 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160439 10.332967 6.692418 16 C 4.670925 6.373361 1.303110 8.881514 5.928018 17 C 5.933976 7.965190 2.304646 7.761420 7.254177 18 C 5.140751 7.267129 1.375900 6.858050 6.437801 19 C 8.085521 10.192691 6.473621 1.162818 8.901585 20 C 5.499937 7.730939 2.454550 5.391183 6.706133 21 C 6.380878 8.643402 3.723888 4.831690 7.550397 22 C 7.094435 9.343244 4.867315 3.508666 8.145976 23 C 7.033797 9.216201 5.076318 2.592560 7.976331 24 C 6.240051 8.360831 4.238351 3.511626 7.175071 25 C 5.423025 7.579010 2.857529 4.834713 6.499635 26 C 3.993676 4.247012 4.401534 11.272722 4.574373 27 C 4.330988 4.251175 5.169165 11.432374 4.625694 28 C 5.405794 4.795031 6.524594 12.744366 5.455648 29 C 6.107706 5.300735 7.194160 13.836081 6.161868 30 C 5.873903 5.293122 6.667717 13.713275 6.122772 31 C 4.886860 4.789390 5.334115 12.496519 5.381592 32 H 2.099530 2.149402 6.262754 9.416412 1.081321 33 H 3.232165 2.148167 6.087729 12.132047 3.144527 34 H 3.170843 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318464 10.928645 6.122772 36 H 6.794663 8.857566 3.347899 7.720115 8.104397 37 H 6.739623 8.973709 4.064445 5.637740 7.944517 38 H 7.913290 10.150578 5.828675 3.485938 8.936272 39 H 6.520237 8.504351 4.881306 3.491963 7.321219 40 H 5.048259 7.074792 2.508214 5.652096 6.090912 41 H 4.104026 4.282646 4.916499 10.620905 4.393504 42 H 7.047713 6.010602 8.270986 14.835606 6.974878 43 H 6.678198 5.999549 7.427547 14.627643 6.913149 44 H 3.256402 3.979086 4.063082 10.900262 4.124872 45 H 2.506532 4.195760 2.736952 9.142498 3.746152 46 H 5.570232 6.812844 2.964520 9.588525 6.541281 47 H 6.602706 7.828142 3.475388 10.541107 7.667525 48 H 6.034198 6.809735 4.161732 11.278821 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150904 4.730103 4.783757 3.914677 4.694585 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220993 8.882947 8.861721 8.894293 9.233813 20 C 7.277389 5.294022 5.231029 4.918121 5.468143 21 C 8.253112 6.317511 6.466842 6.131351 6.768054 22 C 9.116550 7.394213 7.528691 7.325895 7.875920 23 C 9.111723 7.595082 7.563942 7.518568 7.907955 24 C 8.235266 6.768309 6.540713 6.572197 6.834932 25 C 7.275232 5.577268 5.290901 5.211971 5.527419 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814147 34 H 4.282801 2.642688 1.921561 2.497053 3.079460 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072184 5.684357 5.842801 4.953398 5.700135 37 H 8.499243 6.460296 6.755596 6.299391 7.056413 38 H 9.950472 8.249550 8.489065 8.260851 8.862825 39 H 8.485665 7.238715 6.889351 7.048743 7.169154 40 H 6.736956 5.109250 4.582949 4.582317 4.738391 41 H 3.799903 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511316 6.823775 6.573835 11.418088 7.715332 32 H 6.709690 7.846653 6.941185 8.667658 6.993580 33 H 5.682927 7.575823 7.146219 11.145535 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729524 35 H 2.120641 4.268976 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859643 42 H 7.645712 10.047738 9.610021 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375472 5.095156 4.964196 9.808003 6.071033 45 H 2.547184 3.860299 3.476799 8.050766 4.410008 46 H 2.756531 4.804553 4.176144 8.526393 5.058108 47 H 2.705172 4.535833 4.423703 9.433454 5.598738 48 H 3.435112 5.728533 5.400643 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662476 27 C 8.640952 9.537851 9.292107 8.082243 7.010789 28 C 10.027329 10.922808 10.652763 9.422823 8.377762 29 C 10.787118 11.783688 11.641018 10.465434 9.337209 30 C 10.268327 11.367643 11.388503 10.305493 9.085035 31 C 8.911246 10.036673 10.119137 9.086594 7.831766 32 H 7.742236 8.164424 7.888661 7.145738 6.668362 33 H 8.991489 9.939577 9.986748 9.087202 8.046021 34 H 5.048919 5.935821 5.782126 4.674045 3.489225 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973120 8.595521 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378627 43 H 10.999372 12.151550 12.255778 11.218363 9.964482 44 H 7.016460 8.170906 8.492077 7.731298 6.503098 45 H 5.328544 6.429542 6.742464 6.043589 4.859879 46 H 6.422614 7.400998 7.263598 6.095655 4.868620 47 H 6.813668 7.961521 8.092947 7.108720 5.797767 48 H 7.822464 8.915002 8.895405 7.770296 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057575 7.125567 33 H 3.000168 3.427938 3.797852 3.820753 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295809 9.591886 10.016895 9.192566 37 H 8.274265 9.082177 10.454843 11.099899 10.456301 38 H 9.984004 10.556228 11.941825 12.773665 12.313375 39 H 8.093599 8.125630 9.411448 10.547159 10.529595 40 H 5.852828 6.089155 7.434672 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452445 4.467316 5.684739 6.103758 5.406183 46 H 3.330105 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860069 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822152 8.645577 8.506113 5.201008 5.216192 37 H 9.076260 8.204524 9.175981 5.577203 6.812323 38 H 10.968138 8.909825 10.780415 6.957714 8.937252 39 H 9.388496 7.201467 9.357862 4.970934 8.063245 40 H 7.082241 6.331597 7.461517 2.719884 5.603261 41 H 3.370755 5.081254 3.987911 3.169896 4.529553 42 H 3.392128 7.823581 4.583126 6.932386 6.068623 43 H 2.137027 7.935691 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593532 3.805502 2.543553 3.046175 46 H 4.263643 7.273945 6.122481 2.643128 3.063190 47 H 4.440394 8.506653 6.753648 3.897127 2.522329 48 H 3.087822 7.768076 5.614744 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195429 8.745231 10.012468 7.276037 5.403240 42 H 11.085207 12.184461 13.844614 11.523562 9.463383 43 H 9.702902 11.103595 13.066253 11.494730 9.198121 44 H 5.982651 7.017729 8.972871 8.257047 6.076006 45 H 4.760348 5.417556 7.242144 6.630640 4.570559 46 H 5.820731 6.868746 8.433165 6.315201 3.972626 47 H 5.435591 7.015762 8.903301 7.514022 5.114675 48 H 6.733539 8.114916 9.912835 8.025317 5.639169 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920939914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377200147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2244 2110. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000350 -0.000003028 -0.000002085 2 9 -0.000000389 -0.000001429 -0.000000887 3 9 0.000002371 0.000002903 0.000001492 4 8 0.000000705 0.000000719 0.000000443 5 7 -0.000002216 0.000000720 0.000000988 6 7 -0.000002142 0.000001487 0.000001476 7 7 -0.000002631 0.000002158 0.000002317 8 7 0.000000406 -0.000000983 -0.000000688 9 7 -0.000000323 0.000001577 0.000001210 10 6 -0.000002556 0.000002255 0.000002341 11 6 -0.000002228 0.000001197 0.000001448 12 6 -0.000001379 -0.000000384 0.000000031 13 6 0.000000300 -0.000000025 -0.000000094 14 6 0.000000845 -0.000001233 -0.000001137 15 6 0.000002438 -0.000001000 -0.000001330 16 6 0.000000346 -0.000001617 -0.000001207 17 6 -0.000000459 -0.000002592 -0.000001770 18 6 -0.000000135 -0.000001525 -0.000001115 19 6 -0.000000420 0.000001099 0.000000736 20 6 -0.000000173 -0.000000846 -0.000000610 21 6 -0.000000975 -0.000001325 -0.000000700 22 6 -0.000000948 -0.000000717 -0.000000266 23 6 -0.000000257 0.000000415 0.000000386 24 6 0.000000479 0.000000906 0.000000555 25 6 0.000000586 0.000000255 0.000000078 26 6 0.000000782 0.000000221 0.000000043 27 6 0.000001338 0.000001451 0.000000674 28 6 0.000001724 0.000001790 0.000000958 29 6 0.000001545 0.000001088 0.000000413 30 6 0.000000753 0.000000051 -0.000000267 31 6 0.000000409 -0.000000444 -0.000000244 32 1 -0.000003018 0.000002970 0.000002849 33 1 -0.000002093 0.000000904 0.000001127 34 1 0.000000565 0.000000506 0.000000163 35 1 0.000000399 -0.000001866 -0.000001477 36 1 -0.000000908 -0.000003299 -0.000002157 37 1 -0.000001628 -0.000002144 -0.000001121 38 1 -0.000001669 -0.000001038 -0.000000357 39 1 0.000001110 0.000001734 0.000000969 40 1 0.000001182 0.000000603 0.000000176 41 1 0.000001584 0.000002031 0.000001011 42 1 0.000001730 0.000001466 0.000000618 43 1 0.000000426 -0.000000526 -0.000000527 44 1 -0.000001791 -0.000000926 -0.000000276 45 1 -0.000001737 -0.000000695 -0.000000066 46 1 0.000002793 -0.000000298 -0.000000913 47 1 0.000002823 -0.000001794 -0.000001975 48 1 0.000002787 -0.000000770 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000044 Search for a local minimum. Step number 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= -9.09D-13 DEPred=-6.93D-12 R= 1.31D-01 Trust test= 1.31D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.43172164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.276447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978904 7 7 0 2.756051 12.416625 4.498237 8 7 0 -0.525809 7.362373 6.471547 9 7 0 3.815699 4.289741 11.927144 10 6 0 3.051714 11.639112 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201013 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020128 4.760526 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433762 10.050954 22 6 0 0.860687 5.874086 10.893467 23 6 0 2.039614 5.337482 10.355799 24 6 0 2.257456 5.370822 8.971699 25 6 0 1.301095 5.929640 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361940 10.624947 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663303 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983345 6.870296 10.480069 38 1 0 0.701975 5.856556 11.966865 39 1 0 3.172401 4.956724 8.560380 40 1 0 1.461710 5.952116 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988513 -0.889985 43 1 0 -1.569454 11.556184 0.430750 44 1 0 -0.968712 11.062317 4.851979 45 1 0 -0.299205 10.072561 6.164124 46 1 0 -0.480894 6.483537 3.640658 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401345 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497203 2.810640 0.000000 6 N 5.873950 5.190202 6.102731 3.050004 1.348857 7 N 7.592642 5.337451 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066378 8.946688 10.038224 10 C 7.160599 5.850444 5.962848 3.965367 2.078519 11 C 6.566310 4.031935 4.998053 3.704675 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472749 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912798 9.039719 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782493 6.017750 6.920560 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876091 24 C 6.290489 9.251951 9.856552 5.552317 7.035974 25 C 4.973135 7.936505 8.936843 4.422028 6.025527 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650594 32 H 7.942124 6.924688 6.600361 4.689058 3.120255 33 H 6.760045 3.424441 4.751303 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769683 37 H 4.429221 8.663764 11.308062 6.518862 7.163503 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699085 9.699570 5.747087 7.376952 40 H 4.908821 7.322819 7.945542 3.584586 5.552026 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398407 44 H 4.128052 2.311027 6.100182 3.362675 2.074789 45 H 3.458522 3.834244 6.737501 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483511 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341138 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692418 16 C 4.670918 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304645 7.761420 7.254148 18 C 5.140740 7.267119 1.375899 6.858050 6.437788 19 C 8.085545 10.192707 6.473620 1.162818 8.901605 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380870 8.643394 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033816 9.216213 5.076317 2.592560 7.976344 24 C 6.240081 8.360849 4.238349 3.511625 7.175096 25 C 5.423049 7.579023 2.857528 4.834713 6.499652 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331002 4.251177 5.169164 11.432372 4.625706 28 C 5.405811 4.795039 6.524593 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836082 6.161887 30 C 5.873915 5.293137 6.667718 13.713280 6.122788 31 C 4.886869 4.789401 5.334116 12.496525 5.381604 32 H 2.099530 2.149402 6.262753 9.416436 1.081321 33 H 3.232165 2.148167 6.087734 12.132066 3.144527 34 H 3.170849 4.892412 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794627 8.857536 3.347899 7.720115 8.104360 37 H 6.739602 8.973693 4.064447 5.637740 7.944493 38 H 7.913287 10.150573 5.828676 3.485938 8.936263 39 H 6.520281 8.504380 4.881304 3.491962 7.321258 40 H 5.048293 7.074811 2.508211 5.652096 6.090940 41 H 4.104039 4.282641 4.916498 10.620900 4.393513 42 H 7.047729 6.010617 8.270984 14.835606 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736965 9.142530 3.746151 46 H 5.570235 6.812840 2.964506 9.588498 6.541280 47 H 6.602706 7.828140 3.475377 10.541081 7.667525 48 H 6.034203 6.809735 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221012 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253111 6.317519 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111737 7.595102 7.563946 7.518566 7.907937 24 C 8.235285 6.768333 6.540720 6.572193 6.834911 25 C 7.275246 5.577288 5.290907 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165970 4.686673 3.803838 4.786863 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499235 6.460298 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489066 8.260851 8.862815 39 H 8.485691 7.238744 6.889360 7.048739 7.169129 40 H 6.736974 5.109273 4.582957 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920561 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871668 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780870 8.709600 29 C 6.577331 8.975921 8.529581 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846618 6.941170 8.667677 6.993573 33 H 5.682926 7.575811 7.146218 11.145553 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678278 6.859639 42 H 7.645710 10.047733 9.610019 13.848984 10.578390 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964202 9.808030 6.071048 45 H 2.547179 3.860280 3.476801 8.050796 4.410023 46 H 2.756530 4.804558 4.176136 8.526367 5.058093 47 H 2.705174 4.535845 4.423700 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640948 9.537847 9.292105 8.082243 7.010789 28 C 10.027324 10.922804 10.652760 9.422822 8.377761 29 C 10.787116 11.783687 11.641018 10.465434 9.337208 30 C 10.268328 11.367645 11.388506 10.305495 9.085037 31 C 8.911247 10.036676 10.119142 9.086598 7.831768 32 H 7.742218 8.164415 7.888673 7.145764 6.668379 33 H 8.991493 9.939585 9.986762 9.087218 8.046033 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595517 7.334656 6.366737 42 H 11.866051 12.850358 12.678665 11.483593 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016474 8.170925 8.492102 7.731324 6.503120 45 H 5.328555 6.429560 6.742491 6.043620 4.859906 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092926 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057597 7.125586 33 H 3.000162 3.427924 3.797840 3.820750 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274263 9.082172 10.454838 11.099896 10.456302 38 H 9.984004 10.556223 11.941820 12.773663 12.313377 39 H 8.093604 8.125632 9.411448 10.547160 10.529599 40 H 5.852832 6.089157 7.434672 8.441327 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817955 7.099216 4.752651 3.499155 0.000000 36 H 7.822145 8.645534 8.506098 5.201001 5.216192 37 H 9.076261 8.204492 9.175980 5.577196 6.812329 38 H 10.968141 8.909810 10.780423 6.957709 8.937256 39 H 9.388501 7.201511 9.357882 4.970942 8.063243 40 H 7.082243 6.331627 7.461531 2.719894 5.603258 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823606 4.583123 6.932386 6.068621 43 H 2.137027 7.935710 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046171 46 H 4.263643 7.273945 6.122475 2.643121 3.063190 47 H 4.440393 8.506652 6.753647 3.897122 2.522329 48 H 3.087822 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276038 5.403243 42 H 11.085202 12.184459 13.844613 11.523563 9.463382 43 H 9.702895 11.103597 13.066257 11.494735 9.198122 44 H 5.982640 7.017738 8.972889 8.257076 6.076028 45 H 4.760326 5.417558 7.242159 6.630677 4.570589 46 H 5.820738 6.868739 8.433149 6.315170 3.972598 47 H 5.435605 7.015762 8.903291 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025292 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921740455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378000641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3116 1516. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000198 -0.000003070 -0.000002139 2 9 -0.000000214 -0.000001472 -0.000001035 3 9 0.000002483 0.000002863 0.000001441 4 8 0.000000705 0.000000870 0.000000342 5 7 -0.000001750 0.000000696 0.000001028 6 7 -0.000002352 0.000001219 0.000001573 7 7 -0.000002733 0.000002317 0.000002191 8 7 0.000000328 -0.000000882 -0.000000834 9 7 -0.000000313 0.000001561 0.000001234 10 6 -0.000002814 0.000002227 0.000002219 11 6 -0.000002227 0.000001279 0.000001415 12 6 -0.000001370 -0.000000295 0.000000162 13 6 0.000000151 -0.000000140 -0.000000108 14 6 0.000000805 -0.000001213 -0.000001019 15 6 0.000002394 -0.000001007 -0.000001298 16 6 0.000000355 -0.000001610 -0.000001279 17 6 -0.000000598 -0.000002715 -0.000001781 18 6 -0.000000136 -0.000001477 -0.000000969 19 6 -0.000000386 0.000001130 0.000000744 20 6 -0.000000217 -0.000000845 -0.000000497 21 6 -0.000001003 -0.000001312 -0.000000627 22 6 -0.000001011 -0.000000707 -0.000000249 23 6 -0.000000222 0.000000381 0.000000394 24 6 0.000000585 0.000000850 0.000000589 25 6 0.000000600 0.000000239 0.000000020 26 6 0.000000494 0.000000440 0.000000119 27 6 0.000001469 0.000001379 0.000000678 28 6 0.000001760 0.000001874 0.000000703 29 6 0.000001277 0.000001188 0.000000526 30 6 0.000000768 -0.000000038 -0.000000056 31 6 0.000000304 -0.000000228 -0.000000532 32 1 -0.000002975 0.000002934 0.000002858 33 1 -0.000002062 0.000000868 0.000001162 34 1 0.000000492 0.000000457 0.000000283 35 1 0.000000516 -0.000001901 -0.000001451 36 1 -0.000000920 -0.000003306 -0.000002121 37 1 -0.000001624 -0.000002148 -0.000001148 38 1 -0.000001676 -0.000001037 -0.000000349 39 1 0.000001117 0.000001755 0.000000952 40 1 0.000001198 0.000000622 0.000000103 41 1 0.000001689 0.000001920 0.000001052 42 1 0.000001759 0.000001446 0.000000630 43 1 0.000000549 -0.000000597 -0.000000484 44 1 -0.000001733 -0.000001009 -0.000000240 45 1 -0.000001705 -0.000000657 -0.000000055 46 1 0.000002812 -0.000000318 -0.000000910 47 1 0.000002853 -0.000001772 -0.000001984 48 1 0.000002776 -0.000000759 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000050 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= 2.86D-11 DEPred=-6.28D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.01612945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 -0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.536843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972873 6.691880 2 9 0 -2.042496 10.785561 2.824377 3 9 0 2.437552 9.519136 0.032416 4 8 0 1.047521 8.397414 4.476811 5 7 0 1.088620 11.135370 5.110540 6 7 0 2.078653 10.843438 5.978887 7 7 0 2.756059 12.416615 4.498230 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815707 4.289785 11.927162 10 6 0 3.051733 11.639089 5.571724 11 6 0 1.512236 12.064736 4.232926 12 6 0 -0.149020 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387742 8.311801 4.361173 15 6 0 -1.367159 7.088611 3.437479 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201025 7.294461 8.052824 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020134 4.760560 11.221768 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086660 6.433753 10.050953 22 6 0 0.860678 5.874089 10.893470 23 6 0 2.039616 5.337504 10.355808 24 6 0 2.257466 5.370850 8.971710 25 6 0 1.301102 5.929657 8.137435 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829058 0.722527 29 6 0 0.361939 10.624960 0.121479 30 6 0 -0.782142 10.938188 0.849599 31 6 0 -0.919447 10.450146 2.139862 32 1 0 4.009173 11.663272 6.073701 33 1 0 0.888005 12.447579 3.438025 34 1 0 0.883795 7.976141 5.342361 35 1 0 -2.247598 8.940689 4.114307 36 1 0 -2.738622 7.099952 8.970154 37 1 0 -0.983365 6.870274 10.480063 38 1 0 0.701960 5.856555 11.966867 39 1 0 3.172419 4.956767 8.560395 40 1 0 1.461723 5.952137 7.064906 41 1 0 1.964085 8.734166 2.460242 42 1 0 0.507699 10.988532 -0.889977 43 1 0 -1.569448 11.556208 0.430766 44 1 0 -0.968700 11.062310 4.851994 45 1 0 -0.299186 10.072547 6.164129 46 1 0 -0.480911 6.483537 3.640644 47 1 0 -2.257155 6.472974 3.592355 48 1 0 -1.339879 7.401357 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402651 3.892659 5.497197 2.810642 0.000000 6 N 5.873985 5.190197 6.102712 3.050000 1.348857 7 N 7.592671 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347557 12.624355 13.066384 8.946686 10.038195 10 C 7.160633 5.850435 5.962830 3.965370 2.078518 11 C 6.566334 4.031925 4.998056 3.704685 1.346617 12 C 4.052666 3.011242 5.787040 2.423315 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745285 3.807809 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288845 9.528511 4.955545 5.850759 18 C 2.542776 6.302968 8.769452 4.044556 5.262201 19 C 8.187575 11.508563 12.173127 7.912796 9.039693 20 C 3.981365 7.578749 9.445947 4.705144 5.949931 21 C 4.703010 8.659499 10.782500 6.017756 6.920561 22 C 6.077383 9.882370 11.564402 6.897506 7.821465 23 C 6.762400 10.152212 11.145259 6.701485 7.876070 24 C 6.290490 9.251944 9.856554 5.552312 7.035945 25 C 4.973135 7.936500 8.936845 4.422024 6.025503 26 C 5.250414 2.378007 3.626312 2.353176 2.973476 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584556 29 C 7.841017 3.621154 2.353497 4.939727 5.067476 30 C 6.915769 2.347666 3.612191 4.791646 4.657709 31 C 5.583107 1.357314 4.071554 3.680218 3.650588 32 H 7.942161 6.924678 6.600335 4.689058 3.120254 33 H 6.760062 3.424427 4.751320 4.184300 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607939 6.017342 6.769711 37 H 4.429220 8.663761 11.308070 6.518871 7.163514 38 H 6.780963 10.743010 12.603884 7.916837 8.661675 39 H 7.116278 9.699076 9.699570 5.747077 7.376914 40 H 4.908823 7.322815 7.945541 3.584574 5.551995 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353758 2.558719 4.512692 5.761683 5.398399 44 H 4.128073 2.311030 6.100186 3.362675 2.074789 45 H 3.458556 3.834249 6.737499 2.732532 2.040992 46 H 4.225561 4.648897 5.545411 2.588089 5.124800 47 H 3.521802 4.385690 6.632687 3.925126 5.936079 48 H 4.644689 3.483510 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019406 11.061521 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746154 0.000000 11 C 2.204717 1.319584 5.592608 11.178421 2.084132 12 C 2.423553 3.593246 3.340185 9.959909 3.460160 13 C 3.273615 4.331232 2.941161 9.944811 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160440 10.332969 6.692418 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933978 7.965193 2.304646 7.761420 7.254180 18 C 5.140751 7.267130 1.375900 6.858050 6.437801 19 C 8.085517 10.192687 6.473621 1.162818 8.901582 20 C 5.499936 7.730938 2.454550 5.391183 6.706132 21 C 6.380879 8.643403 3.723888 4.831690 7.550399 22 C 7.094435 9.343244 4.867315 3.508665 8.145976 23 C 7.033794 9.216199 5.076318 2.592560 7.976328 24 C 6.240046 8.360827 4.238351 3.511626 7.175067 25 C 5.423021 7.579007 2.857530 4.834713 6.499631 26 C 3.993676 4.247011 4.401533 11.272721 4.574373 27 C 4.330988 4.251175 5.169164 11.432373 4.625693 28 C 5.405794 4.795031 6.524594 12.744365 5.455647 29 C 6.107706 5.300735 7.194160 13.836080 6.161868 30 C 5.873902 5.293121 6.667717 13.713274 6.122771 31 C 4.886859 4.789389 5.334115 12.496518 5.381592 32 H 2.099530 2.149402 6.262753 9.416408 1.081321 33 H 3.232166 2.148167 6.087729 12.132044 3.144527 34 H 3.170842 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318464 10.928644 6.122772 36 H 6.794666 8.857569 3.347899 7.720114 8.104400 37 H 6.739626 8.973713 4.064446 5.637740 7.944520 38 H 7.913292 10.150579 5.828675 3.485938 8.936274 39 H 6.520230 8.504344 4.881306 3.491963 7.321212 40 H 5.048253 7.074786 2.508214 5.652096 6.090906 41 H 4.104025 4.282646 4.916499 10.620904 4.393504 42 H 7.047712 6.010601 8.270985 14.835605 6.974877 43 H 6.678198 5.999548 7.427547 14.627642 6.913149 44 H 3.256402 3.979086 4.063081 10.900259 4.124872 45 H 2.506532 4.195760 2.736950 9.142495 3.746152 46 H 5.570232 6.812844 2.964521 9.588527 6.541281 47 H 6.602706 7.828142 3.475389 10.541109 7.667525 48 H 6.034198 6.809735 4.161733 11.278823 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506309 1.501619 2.481513 17 C 7.150906 4.730105 4.783757 3.914677 4.694584 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220991 8.882944 8.861720 8.894292 9.233814 20 C 7.277389 5.294021 5.231028 4.918121 5.468143 21 C 8.253113 6.317512 6.466842 6.131351 6.768054 22 C 9.116550 7.394212 7.528691 7.325895 7.875921 23 C 9.111721 7.595080 7.563941 7.518568 7.907956 24 C 8.235262 6.768307 6.540712 6.572197 6.834934 25 C 7.275229 5.577265 5.290900 5.211971 5.527421 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675319 31 C 3.591782 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282801 2.642688 1.921561 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072186 5.684358 5.842802 4.953398 5.700134 37 H 8.499246 6.460298 6.755597 6.299391 7.056413 38 H 9.950472 8.249550 8.489066 8.260851 8.862826 39 H 8.485659 7.238711 6.889349 7.048743 7.169156 40 H 6.736952 5.109247 4.582947 4.582317 4.738394 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191297 6.119750 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446381 7.324448 28 C 6.132549 8.521007 7.886762 11.780871 8.709603 29 C 6.577333 8.975926 8.529583 12.832521 9.505162 30 C 5.863234 8.196123 7.934671 12.657104 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709691 7.846655 6.941186 8.667654 6.993579 33 H 5.682927 7.575824 7.146219 11.145533 7.982341 34 H 2.442894 4.162621 3.138763 7.033586 3.729524 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678281 6.859643 42 H 7.645712 10.047738 9.610021 13.848983 10.578392 43 H 6.506573 8.755407 8.635982 13.553258 9.826389 44 H 3.375472 5.095157 4.964196 9.808000 6.071032 45 H 2.547185 3.860301 3.476799 8.050764 4.410007 46 H 2.756531 4.804553 4.176144 8.526395 5.058109 47 H 2.705172 4.535832 4.423704 9.433455 5.598739 48 H 3.435112 5.728533 5.400643 10.196894 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864568 6.662475 27 C 8.640953 9.537851 9.292107 8.082242 7.010788 28 C 10.027329 10.922809 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641017 10.465433 9.337208 30 C 10.268328 11.367643 11.388503 10.305492 9.085034 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742238 8.164425 7.888658 7.145733 6.668357 33 H 8.991490 9.939577 9.986746 9.087199 8.046019 34 H 5.048919 5.935821 5.782126 4.674044 3.489224 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595521 7.334656 6.366737 42 H 11.866053 12.850360 12.678666 11.483592 10.378626 43 H 10.999373 12.151550 12.255777 11.218362 9.964481 44 H 7.016460 8.170906 8.492075 7.731295 6.503096 45 H 5.328544 6.429541 6.742462 6.043585 4.859876 46 H 6.422615 7.400999 7.263600 6.095658 4.868622 47 H 6.813668 7.961522 8.092949 7.108723 5.797770 48 H 7.822464 8.915003 8.895407 7.770298 6.493777 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547442 5.460618 6.260276 7.057574 7.125566 33 H 3.000169 3.427939 3.797853 3.820754 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295810 9.591886 10.016896 9.192567 37 H 8.274266 9.082178 10.454844 11.099900 10.456302 38 H 9.984005 10.556228 11.941826 12.773665 12.313375 39 H 8.093597 8.125628 9.411446 10.547157 10.529593 40 H 5.852827 6.089153 7.434670 8.441325 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793545 5.499664 5.265414 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888535 4.860069 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822153 8.645580 8.506115 5.201009 5.216192 37 H 9.076261 8.204528 9.175983 5.577205 6.812324 38 H 10.968139 8.909828 10.780416 6.957715 8.937252 39 H 9.388495 7.201459 9.357857 4.970932 8.063245 40 H 7.082239 6.331591 7.461513 2.719881 5.603261 41 H 3.370755 5.081253 3.987912 3.169895 4.529553 42 H 3.392128 7.823580 4.583127 6.932386 6.068623 43 H 2.137026 7.935690 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632718 2.584771 45 H 4.089258 4.593532 3.805502 2.543553 3.046175 46 H 4.263642 7.273944 6.122481 2.643129 3.063190 47 H 4.440394 8.506652 6.753648 3.897127 2.522329 48 H 3.087822 7.768076 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195429 8.745232 10.012469 7.276035 5.403238 42 H 11.085208 12.184463 13.844615 11.523561 9.463382 43 H 9.702903 11.103595 13.066253 11.494729 9.198120 44 H 5.982653 7.017730 8.972871 8.257043 6.076002 45 H 4.760351 5.417558 7.242144 6.630636 4.570555 46 H 5.820730 6.868747 8.433166 6.315204 3.972629 47 H 5.435589 7.015761 8.903302 7.514026 5.114679 48 H 6.733538 8.114916 9.912836 8.025319 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100837 4.761352 4.391126 47 H 4.920725 6.937290 6.025600 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921243281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377503519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000003034 -0.000002083 2 9 -0.000000405 -0.000001424 -0.000000879 3 9 0.000002353 0.000002913 0.000001495 4 8 0.000000681 0.000000731 0.000000466 5 7 -0.000002212 0.000000730 0.000000966 6 7 -0.000002153 0.000001497 0.000001473 7 7 -0.000002643 0.000002142 0.000002314 8 7 0.000000408 -0.000000984 -0.000000722 9 7 -0.000000343 0.000001590 0.000001190 10 6 -0.000002547 0.000002261 0.000002340 11 6 -0.000002226 0.000001195 0.000001475 12 6 -0.000001364 -0.000000400 0.000000029 13 6 0.000000305 -0.000000032 -0.000000140 14 6 0.000000853 -0.000001234 -0.000001128 15 6 0.000002439 -0.000000998 -0.000001334 16 6 0.000000333 -0.000001609 -0.000001218 17 6 -0.000000483 -0.000002583 -0.000001773 18 6 -0.000000142 -0.000001527 -0.000001086 19 6 -0.000000298 0.000001025 0.000000848 20 6 -0.000000173 -0.000000844 -0.000000624 21 6 -0.000001005 -0.000001309 -0.000000698 22 6 -0.000001013 -0.000000686 -0.000000242 23 6 -0.000000263 0.000000419 0.000000364 24 6 0.000000480 0.000000913 0.000000477 25 6 0.000000588 0.000000256 0.000000054 26 6 0.000000881 0.000000199 -0.000000015 27 6 0.000001282 0.000001479 0.000000687 28 6 0.000001746 0.000001736 0.000001051 29 6 0.000001610 0.000001074 0.000000368 30 6 0.000000710 0.000000080 -0.000000280 31 6 0.000000443 -0.000000505 -0.000000144 32 1 -0.000003019 0.000002972 0.000002849 33 1 -0.000002089 0.000000901 0.000001130 34 1 0.000000566 0.000000520 0.000000147 35 1 0.000000401 -0.000001873 -0.000001473 36 1 -0.000000905 -0.000003299 -0.000002152 37 1 -0.000001631 -0.000002142 -0.000001120 38 1 -0.000001671 -0.000001039 -0.000000331 39 1 0.000001123 0.000001726 0.000000964 40 1 0.000001179 0.000000603 0.000000175 41 1 0.000001544 0.000002064 0.000000985 42 1 0.000001729 0.000001479 0.000000589 43 1 0.000000394 -0.000000502 -0.000000548 44 1 -0.000001792 -0.000000925 -0.000000276 45 1 -0.000001738 -0.000000693 -0.000000060 46 1 0.000002785 -0.000000293 -0.000000916 47 1 0.000002824 -0.000001797 -0.000001976 48 1 0.000002787 -0.000000777 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000050 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -1.50D-11 DEPred=-7.54D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.02768159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.787141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978904 7 7 0 2.756051 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289740 11.927143 10 6 0 3.051714 11.639112 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201013 7.294496 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020128 4.760525 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433761 10.050954 22 6 0 0.860687 5.874085 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663303 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100002 8.970171 37 1 0 -0.983345 6.870295 10.480069 38 1 0 0.701974 5.856555 11.966864 39 1 0 3.172401 4.956726 8.560380 40 1 0 1.461710 5.952117 7.064899 41 1 0 1.964093 8.734176 2.460251 42 1 0 0.507700 10.988513 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472963 3.592363 48 1 0 -1.339861 7.401345 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497203 2.810640 0.000000 6 N 5.873949 5.190202 6.102731 3.050004 1.348857 7 N 7.592641 5.337451 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347557 12.624365 13.066378 8.946687 10.038224 10 C 7.160598 5.850444 5.962849 3.965367 2.078519 11 C 6.566309 4.031936 4.998053 3.704674 1.346617 12 C 4.052640 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807809 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039719 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876091 24 C 6.290489 9.251951 9.856551 5.552316 7.035973 25 C 4.973135 7.936505 8.936843 4.422028 6.025526 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422947 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924688 6.600361 4.689058 3.120255 33 H 6.760044 3.424441 4.751303 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769682 37 H 4.429222 8.663765 11.308062 6.518863 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699085 9.699569 5.747086 7.376952 40 H 4.908821 7.322819 7.945541 3.584585 5.552025 41 H 6.564430 4.515916 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128051 2.311027 6.100182 3.362675 2.074789 45 H 3.458521 3.834243 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521828 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965166 2.304646 7.761420 7.254147 18 C 5.140740 7.267119 1.375899 6.858049 6.437787 19 C 8.085545 10.192707 6.473620 1.162818 8.901605 20 C 5.499938 7.730936 2.454549 5.391183 6.706129 21 C 6.380870 8.643395 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145973 23 C 7.033816 9.216212 5.076317 2.592560 7.976344 24 C 6.240081 8.360848 4.238349 3.511625 7.175095 25 C 5.423048 7.579022 2.857528 4.834713 6.499651 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331003 4.251177 5.169164 11.432372 4.625706 28 C 5.405811 4.795039 6.524593 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836081 6.161888 30 C 5.873916 5.293137 6.667718 13.713280 6.122789 31 C 4.886869 4.789401 5.334116 12.496525 5.381604 32 H 2.099530 2.149402 6.262753 9.416436 1.081321 33 H 3.232165 2.148167 6.087735 12.132066 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794626 8.857535 3.347899 7.720115 8.104359 37 H 6.739603 8.973694 4.064447 5.637740 7.944493 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520280 8.504378 4.881304 3.491962 7.321257 40 H 5.048292 7.074810 2.508211 5.652096 6.090938 41 H 4.104039 4.282641 4.916498 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570234 6.812839 2.964506 9.588497 6.541280 47 H 6.602706 7.828140 3.475377 10.541080 7.667524 48 H 6.034203 6.809735 4.161723 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221012 8.882970 8.861726 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116556 7.394226 7.528693 7.325894 7.875908 23 C 9.111737 7.595102 7.563946 7.518565 7.907937 24 C 8.235284 6.768333 6.540720 6.572193 6.834911 25 C 7.275246 5.577288 5.290907 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700143 37 H 8.499236 6.460299 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489066 8.260851 8.862815 39 H 8.485690 7.238743 6.889359 7.048739 7.169129 40 H 6.736973 5.109273 4.582956 4.582312 4.738368 41 H 3.799894 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088013 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099733 5.388938 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871668 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709600 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846617 6.941169 8.667676 6.993573 33 H 5.682926 7.575811 7.146218 11.145552 7.982346 34 H 2.442891 4.162613 3.138759 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578390 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375473 5.095147 4.964203 9.808031 6.071049 45 H 2.547179 3.860279 3.476801 8.050797 4.410023 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082243 7.010789 28 C 10.027324 10.922804 10.652760 9.422821 8.377761 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367646 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742218 8.164415 7.888672 7.145763 6.668378 33 H 8.991494 9.939586 9.986762 9.087218 8.046033 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151839 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595517 7.334655 6.366737 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016475 8.170926 8.492102 7.731324 6.503120 45 H 5.328556 6.429560 6.742492 6.043620 4.859906 46 H 6.422600 7.400979 7.263573 6.095628 4.868595 47 H 6.813660 7.961508 8.092926 7.108693 5.797744 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057598 7.125586 33 H 3.000163 3.427924 3.797841 3.820750 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093603 8.125631 9.411448 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265415 47 H 4.012441 4.753059 5.687580 6.012122 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506097 5.201000 5.216192 37 H 9.076262 8.204493 9.175981 5.577197 6.812329 38 H 10.968142 8.909810 10.780424 6.957710 8.937257 39 H 9.388501 7.201509 9.357881 4.970941 8.063243 40 H 7.082242 6.331626 7.461530 2.719893 5.603257 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046170 46 H 4.263643 7.273945 6.122475 2.643121 3.063190 47 H 4.440393 8.506652 6.753647 3.897122 2.522329 48 H 3.087822 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403242 42 H 11.085201 12.184460 13.844613 11.523562 9.463381 43 H 9.702895 11.103598 13.066257 11.494734 9.198121 44 H 5.982639 7.017739 8.972890 8.257076 6.076027 45 H 4.760325 5.417559 7.242160 6.630677 4.570589 46 H 5.820738 6.868738 8.433148 6.315169 3.972598 47 H 5.435606 7.015762 8.903290 7.513990 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922098212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378358392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000288 -0.000003055 -0.000002129 2 9 -0.000000292 -0.000001438 -0.000001006 3 9 0.000002456 0.000002872 0.000001452 4 8 0.000000680 0.000000854 0.000000344 5 7 -0.000001794 0.000000660 0.000001037 6 7 -0.000002326 0.000001216 0.000001577 7 7 -0.000002696 0.000002300 0.000002241 8 7 0.000000314 -0.000000910 -0.000000693 9 7 -0.000000330 0.000001568 0.000001218 10 6 -0.000002810 0.000002260 0.000002186 11 6 -0.000002222 0.000001296 0.000001398 12 6 -0.000001406 -0.000000289 0.000000170 13 6 0.000000209 -0.000000125 -0.000000116 14 6 0.000000832 -0.000001204 -0.000001058 15 6 0.000002419 -0.000001020 -0.000001307 16 6 0.000000407 -0.000001636 -0.000001256 17 6 -0.000000492 -0.000002754 -0.000001775 18 6 -0.000000118 -0.000001468 -0.000001027 19 6 -0.000000092 0.000000961 0.000001004 20 6 -0.000000223 -0.000000842 -0.000000536 21 6 -0.000001028 -0.000001284 -0.000000755 22 6 -0.000001212 -0.000000615 -0.000000164 23 6 -0.000000324 0.000000441 0.000000314 24 6 0.000000583 0.000000879 0.000000326 25 6 0.000000471 0.000000299 0.000000023 26 6 0.000000579 0.000000386 0.000000126 27 6 0.000001436 0.000001405 0.000000661 28 6 0.000001743 0.000001865 0.000000745 29 6 0.000001349 0.000001153 0.000000513 30 6 0.000000764 -0.000000002 -0.000000128 31 6 0.000000363 -0.000000281 -0.000000494 32 1 -0.000002997 0.000002927 0.000002849 33 1 -0.000002074 0.000000871 0.000001153 34 1 0.000000498 0.000000471 0.000000256 35 1 0.000000486 -0.000001885 -0.000001454 36 1 -0.000000922 -0.000003301 -0.000002140 37 1 -0.000001610 -0.000002160 -0.000001135 38 1 -0.000001654 -0.000001054 -0.000000289 39 1 0.000001182 0.000001724 0.000000964 40 1 0.000001212 0.000000613 0.000000147 41 1 0.000001671 0.000001929 0.000001041 42 1 0.000001747 0.000001450 0.000000637 43 1 0.000000527 -0.000000581 -0.000000489 44 1 -0.000001730 -0.000001003 -0.000000231 45 1 -0.000001703 -0.000000653 -0.000000061 46 1 0.000002805 -0.000000308 -0.000000906 47 1 0.000002835 -0.000001778 -0.000001978 48 1 0.000002773 -0.000000752 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001412 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 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=-7.79D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.68675755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88153 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.035672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996308 7.972867 6.691877 2 9 0 -2.042495 10.785564 2.824379 3 9 0 2.437549 9.519135 0.032415 4 8 0 1.047521 8.397412 4.476810 5 7 0 1.088622 11.135368 5.110540 6 7 0 2.078656 10.843434 5.978885 7 7 0 2.756062 12.416613 4.498230 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815708 4.289791 11.927165 10 6 0 3.051737 11.639085 5.571721 11 6 0 1.512238 12.064735 4.232927 12 6 0 -0.149018 10.399690 5.133800 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387742 8.311802 4.361173 15 6 0 -1.367161 7.088612 3.437478 16 6 0 -1.515320 7.866020 5.789411 17 6 0 -2.201027 7.294455 8.052822 18 6 0 -0.885720 7.039705 7.759743 19 6 0 3.020135 4.760565 11.221771 20 6 0 0.115650 6.462881 8.663407 21 6 0 -0.086663 6.433751 10.050953 22 6 0 0.860676 5.874088 10.893471 23 6 0 2.039617 5.337507 10.355809 24 6 0 2.257468 5.370856 8.971711 25 6 0 1.301104 5.929661 8.137436 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187286 9.343375 2.014957 28 6 0 1.327445 9.829058 0.722526 29 6 0 0.361938 10.624962 0.121479 30 6 0 -0.782142 10.938191 0.849600 31 6 0 -0.919447 10.450148 2.139863 32 1 0 4.009177 11.663266 6.073697 33 1 0 0.888006 12.447580 3.438027 34 1 0 0.883795 7.976140 5.342360 35 1 0 -2.247598 8.940690 4.114308 36 1 0 -2.738624 7.099944 8.970151 37 1 0 -0.983370 6.870268 10.480062 38 1 0 0.701956 5.856552 11.966867 39 1 0 3.172424 4.956776 8.560398 40 1 0 1.461727 5.952144 7.064907 41 1 0 1.964083 8.734164 2.460240 42 1 0 0.507698 10.988533 -0.889977 43 1 0 -1.569447 11.556212 0.430769 44 1 0 -0.968698 11.062310 4.851996 45 1 0 -0.299183 10.072545 6.164130 46 1 0 -0.480914 6.483538 3.640642 47 1 0 -2.257158 6.472976 3.592354 48 1 0 -1.339882 7.401359 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876327 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402656 3.892658 5.497197 2.810642 0.000000 6 N 5.873991 5.190197 6.102711 3.049999 1.348857 7 N 7.592676 5.337438 5.332948 4.367328 2.190175 8 N 2.554329 5.226890 7.409153 2.743292 4.323680 9 N 9.347558 12.624354 13.066386 8.946686 10.038191 10 C 7.160639 5.850434 5.962829 3.965370 2.078518 11 C 6.566339 4.031924 4.998058 3.704686 1.346617 12 C 4.052670 3.011242 5.787040 2.423316 1.439971 13 C 4.016576 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745283 3.807810 5.654884 2.936640 5.020582 16 C 1.737581 4.194408 7.176417 2.928045 4.234385 17 C 1.716066 6.288846 9.528511 4.955546 5.850763 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187576 11.508562 12.173129 7.912797 9.039690 20 C 3.981365 7.578748 9.445948 4.705145 5.949930 21 C 4.703009 8.659499 10.782502 6.017758 6.920562 22 C 6.077383 9.882370 11.564404 6.897508 7.821465 23 C 6.762400 10.152211 11.145261 6.701485 7.876067 24 C 6.290490 9.251942 9.856555 5.552310 7.035939 25 C 4.973135 7.936499 8.936845 4.422022 6.025498 26 C 5.250416 2.378007 3.626311 2.353176 2.973475 27 C 6.422954 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584556 29 C 7.841017 3.621154 2.353497 4.939727 5.067476 30 C 6.915770 2.347666 3.612191 4.791646 4.657709 31 C 5.583109 1.357314 4.071554 3.680218 3.650588 32 H 7.942167 6.924677 6.600333 4.689058 3.120254 33 H 6.760066 3.424426 4.751323 4.184301 2.135286 34 H 4.108090 4.774543 5.743736 0.976449 3.174337 35 H 2.853264 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199923 10.607939 6.017344 6.769716 37 H 4.429219 8.663761 11.308073 6.518874 7.163518 38 H 6.780963 10.743010 12.603886 7.916839 8.661676 39 H 7.116278 9.699074 9.699569 5.747075 7.376906 40 H 4.908823 7.322813 7.945540 3.584571 5.551988 41 H 6.564435 4.515917 2.595127 2.240545 3.681889 42 H 8.880136 4.510113 2.595046 5.983955 6.030360 43 H 7.353759 2.558719 4.512692 5.761683 5.398398 44 H 4.128077 2.311030 6.100186 3.362675 2.074789 45 H 3.458561 3.834249 6.737499 2.732532 2.040992 46 H 4.225559 4.648897 5.545410 2.588089 5.124800 47 H 3.521798 4.385691 6.632687 3.925126 5.936079 48 H 4.644686 3.483510 4.930926 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375355 6.341135 0.000000 9 N 9.019402 11.061517 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746149 0.000000 11 C 2.204717 1.319584 5.592607 11.178418 2.084132 12 C 2.423553 3.593246 3.340183 9.959906 3.460160 13 C 3.273615 4.331233 2.941161 9.944811 4.230186 14 C 4.587163 5.834327 2.469416 10.024804 5.678486 15 C 5.694830 6.820099 3.160442 10.332973 6.692418 16 C 4.670927 6.373362 1.303110 8.881514 5.928019 17 C 5.933983 7.965197 2.304645 7.761420 7.254185 18 C 5.140753 7.267131 1.375900 6.858050 6.437803 19 C 8.085513 10.192684 6.473621 1.162818 8.901578 20 C 5.499936 7.730938 2.454549 5.391183 6.706132 21 C 6.380881 8.643406 3.723888 4.831690 7.550402 22 C 7.094436 9.343245 4.867315 3.508666 8.145978 23 C 7.033791 9.216196 5.076318 2.592560 7.976325 24 C 6.240039 8.360821 4.238350 3.511626 7.175060 25 C 5.423015 7.579002 2.857529 4.834713 6.499625 26 C 3.993675 4.247011 4.401533 11.272721 4.574372 27 C 4.330986 4.251176 5.169164 11.432374 4.625692 28 C 5.405792 4.795032 6.524594 12.744366 5.455646 29 C 6.107704 5.300734 7.194160 13.836080 6.161866 30 C 5.873901 5.293120 6.667717 13.713274 6.122770 31 C 4.886858 4.789388 5.334114 12.496518 5.381590 32 H 2.099530 2.149401 6.262752 9.416403 1.081321 33 H 3.232166 2.148167 6.087728 12.132041 3.144527 34 H 3.170840 4.892416 1.907554 8.095983 4.262598 35 H 5.080704 6.104592 3.318464 10.928645 6.122772 36 H 6.794673 8.857574 3.347899 7.720114 8.104406 37 H 6.739632 8.973717 4.064445 5.637740 7.944527 38 H 7.913294 10.150582 5.828675 3.485938 8.936277 39 H 6.520220 8.504336 4.881306 3.491963 7.321202 40 H 5.048244 7.074779 2.508214 5.652096 6.090898 41 H 4.104024 4.282647 4.916499 10.620906 4.393503 42 H 7.047711 6.010601 8.270985 14.835606 6.974875 43 H 6.678196 5.999546 7.427546 14.627641 6.913147 44 H 3.256402 3.979086 4.063079 10.900255 4.124872 45 H 2.506533 4.195760 2.736948 9.142491 3.746153 46 H 5.570231 6.812845 2.964524 9.588532 6.541281 47 H 6.602705 7.828142 3.475391 10.541113 7.667525 48 H 6.034197 6.809735 4.161734 11.278827 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312139 1.554537 0.000000 14 C 4.744559 2.547678 1.563348 0.000000 15 C 5.803919 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952303 2.506310 1.501619 2.481512 17 C 7.150909 4.730107 4.783759 3.914677 4.694583 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220988 8.882941 8.861720 8.894293 9.233818 20 C 7.277388 5.294019 5.231028 4.918121 5.468145 21 C 8.253114 6.317512 6.466843 6.131352 6.768055 22 C 9.116550 7.394211 7.528692 7.325895 7.875923 23 C 9.111718 7.595077 7.563940 7.518569 7.907959 24 C 8.235257 6.768302 6.540710 6.572197 6.834937 25 C 7.275225 5.577261 5.290899 5.211971 5.527424 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525732 3.553687 2.528182 3.633132 3.692251 28 C 4.165971 4.686673 3.803839 4.786863 4.705519 29 C 4.505567 5.043330 4.345421 5.136837 5.146979 30 C 4.240304 4.364080 3.843954 4.426716 4.675319 31 C 3.591782 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505580 4.809978 5.814148 34 H 4.282801 2.642687 1.921560 2.497054 3.079462 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072191 5.684362 5.842804 4.953398 5.700132 37 H 8.499249 6.460300 6.755599 6.299391 7.056413 38 H 9.950474 8.249550 8.489067 8.260852 8.862827 39 H 8.485652 7.238705 6.889347 7.048744 7.169161 40 H 6.736946 5.109241 4.582944 4.582318 4.738398 41 H 3.799906 3.793033 2.719514 3.876425 3.841877 42 H 5.330239 6.088012 5.429666 6.191297 6.119750 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955940 4.204275 2.765977 2.164267 1.092165 47 H 6.773954 4.715866 3.508200 2.174454 1.093202 48 H 5.768586 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411434 3.772109 2.451730 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975927 8.529584 12.832522 9.505162 30 C 5.863234 8.196124 7.934671 12.657104 9.049310 31 C 4.511317 6.823776 6.573835 11.418086 7.715332 32 H 6.709692 7.846661 6.941188 8.667650 6.993580 33 H 5.682928 7.575827 7.146219 11.145530 7.982340 34 H 2.442895 4.162623 3.138764 7.033587 3.729525 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047739 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553258 9.826388 44 H 3.375472 5.095160 4.964195 9.807997 6.071031 45 H 2.547186 3.860305 3.476799 8.050760 4.410005 46 H 2.756531 4.804551 4.176145 8.526400 5.058111 47 H 2.705172 4.535830 4.423704 9.433460 5.598741 48 H 3.435112 5.728531 5.400644 10.196898 6.507687 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864567 6.662474 27 C 8.640954 9.537853 9.292107 8.082241 7.010788 28 C 10.027331 10.922810 10.652763 9.422822 8.377761 29 C 10.787119 11.783690 11.641017 10.465432 9.337207 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911246 10.036673 10.119136 9.086591 7.831764 32 H 7.742241 8.164427 7.888655 7.145726 6.668351 33 H 8.991491 9.939577 9.986744 9.087195 8.046015 34 H 5.048921 5.935823 5.782126 4.674043 3.489223 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973122 8.595522 7.334656 6.366737 42 H 11.866054 12.850361 12.678666 11.483592 10.378625 43 H 10.999373 12.151550 12.255777 11.218360 9.964480 44 H 7.016459 8.170904 8.492072 7.731290 6.503092 45 H 5.328544 6.429539 6.742458 6.043580 4.859871 46 H 6.422617 7.401002 7.263604 6.095663 4.868627 47 H 6.813669 7.961524 8.092953 7.108727 5.797774 48 H 7.822465 8.915004 8.895410 7.770302 6.493780 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260274 7.057572 7.125564 33 H 3.000170 3.427942 3.797856 3.820756 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272194 8.295811 9.591887 10.016897 9.192568 37 H 8.274267 9.082181 10.454846 11.099901 10.456303 38 H 9.984006 10.556230 11.941828 12.773667 12.313376 39 H 8.093595 8.125627 9.411446 10.547156 10.529592 40 H 5.852825 6.089151 7.434668 8.441324 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793544 5.499663 5.265414 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421685 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888534 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499156 0.000000 36 H 7.822154 8.645587 8.506118 5.201010 5.216192 37 H 9.076262 8.204536 9.175985 5.577207 6.812323 38 H 10.968139 8.909832 10.780417 6.957716 8.937252 39 H 9.388493 7.201447 9.357852 4.970930 8.063245 40 H 7.082238 6.331581 7.461508 2.719878 5.603261 41 H 3.370755 5.081252 3.987916 3.169896 4.529553 42 H 3.392128 7.823578 4.583129 6.932386 6.068622 43 H 2.137027 7.935688 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713969 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046175 46 H 4.263642 7.273944 6.122483 2.643130 3.063190 47 H 4.440394 8.506652 6.753649 3.897129 2.522329 48 H 3.087822 7.768075 5.614745 3.740215 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195430 8.745235 10.012471 7.276034 5.403236 42 H 11.085208 12.184464 13.844616 11.523560 9.463380 43 H 9.702904 11.103596 13.066253 11.494727 9.198119 44 H 5.982657 7.017731 8.972870 8.257038 6.075997 45 H 4.760355 5.417560 7.242143 6.630629 4.570548 46 H 5.820729 6.868748 8.433168 6.315210 3.972635 47 H 5.435586 7.015760 8.903303 7.514032 5.114684 48 H 6.733536 8.114916 9.912837 8.025323 5.639175 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526567 6.465202 6.100837 4.761352 4.391126 47 H 4.920725 6.937289 6.025600 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738943 0.0661242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920714331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376974599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000252 -0.000003045 -0.000002093 2 9 -0.000000321 -0.000001457 -0.000000917 3 9 0.000002402 0.000002897 0.000001470 4 8 0.000000703 0.000000744 0.000000457 5 7 -0.000002172 0.000000784 0.000000942 6 7 -0.000002185 0.000001487 0.000001481 7 7 -0.000002677 0.000002164 0.000002263 8 7 0.000000394 -0.000000943 -0.000000864 9 7 -0.000000357 0.000001602 0.000001177 10 6 -0.000002539 0.000002236 0.000002370 11 6 -0.000002252 0.000001166 0.000001483 12 6 -0.000001350 -0.000000401 0.000000023 13 6 0.000000244 -0.000000020 -0.000000124 14 6 0.000000815 -0.000001239 -0.000001091 15 6 0.000002420 -0.000000985 -0.000001325 16 6 0.000000310 -0.000001589 -0.000001252 17 6 -0.000000576 -0.000002552 -0.000001766 18 6 -0.000000151 -0.000001540 -0.000001040 19 6 -0.000000424 0.000001094 0.000000735 20 6 -0.000000169 -0.000000852 -0.000000567 21 6 -0.000000969 -0.000001336 -0.000000631 22 6 -0.000000906 -0.000000736 -0.000000292 23 6 -0.000000256 0.000000417 0.000000370 24 6 0.000000496 0.000000887 0.000000632 25 6 0.000000665 0.000000221 0.000000076 26 6 0.000000764 0.000000260 -0.000000007 27 6 0.000001306 0.000001454 0.000000711 28 6 0.000001756 0.000001759 0.000000992 29 6 0.000001517 0.000001114 0.000000386 30 6 0.000000706 0.000000040 -0.000000189 31 6 0.000000400 -0.000000446 -0.000000212 32 1 -0.000002988 0.000002977 0.000002866 33 1 -0.000002072 0.000000898 0.000001147 34 1 0.000000566 0.000000496 0.000000181 35 1 0.000000436 -0.000001893 -0.000001468 36 1 -0.000000909 -0.000003305 -0.000002135 37 1 -0.000001635 -0.000002136 -0.000001121 38 1 -0.000001671 -0.000001033 -0.000000365 39 1 0.000001092 0.000001740 0.000000969 40 1 0.000001180 0.000000606 0.000000131 41 1 0.000001586 0.000002039 0.000001004 42 1 0.000001739 0.000001475 0.000000590 43 1 0.000000430 -0.000000529 -0.000000533 44 1 -0.000001779 -0.000000940 -0.000000278 45 1 -0.000001738 -0.000000699 -0.000000064 46 1 0.000002793 -0.000000307 -0.000000920 47 1 0.000002841 -0.000001791 -0.000001982 48 1 0.000002789 -0.000000782 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000051 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= 3.05D-11 DEPred=-1.04D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.42428316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425107D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88153 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.013451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843465 5.978904 7 7 0 2.756052 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289740 11.927143 10 6 0 3.051714 11.639111 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201013 7.294497 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020128 4.760525 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433760 10.050954 22 6 0 0.860686 5.874084 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257457 5.370824 8.971699 25 6 0 1.301095 5.929642 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663302 6.073731 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738607 7.100002 8.970171 37 1 0 -0.983346 6.870292 10.480069 38 1 0 0.701973 5.856552 11.966864 39 1 0 3.172402 4.956728 8.560380 40 1 0 1.461711 5.952119 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497204 2.810640 0.000000 6 N 5.873949 5.190202 6.102732 3.050004 1.348857 7 N 7.592641 5.337451 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066378 8.946687 10.038224 10 C 7.160598 5.850444 5.962849 3.965367 2.078519 11 C 6.566309 4.031935 4.998054 3.704674 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807809 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173122 7.912797 9.039719 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017751 6.920562 22 C 6.077384 9.882377 11.564395 6.897502 7.821474 23 C 6.762400 10.152220 11.145254 6.701485 7.876091 24 C 6.290490 9.251951 9.856551 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422027 6.025525 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939728 5.067485 30 C 6.915760 2.347666 3.612191 4.791646 4.657718 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924687 6.600361 4.689057 3.120255 33 H 6.760044 3.424441 4.751304 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769683 37 H 4.429222 8.663766 11.308063 6.518863 7.163506 38 H 6.780964 10.743018 12.603876 7.916832 8.661681 39 H 7.116277 9.699084 9.699568 5.747085 7.376950 40 H 4.908822 7.322818 7.945540 3.584584 5.552023 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353748 2.558719 4.512693 5.761683 5.398408 44 H 4.128051 2.311026 6.100183 3.362675 2.074789 45 H 3.458521 3.834243 6.737502 2.732534 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521828 4.385689 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834325 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965166 2.304646 7.761420 7.254147 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085545 10.192707 6.473620 1.162818 8.901605 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380872 8.643396 3.723888 4.831690 7.550387 22 C 7.094438 9.343245 4.867315 3.508665 8.145974 23 C 7.033816 9.216212 5.076317 2.592560 7.976344 24 C 6.240080 8.360848 4.238349 3.511625 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993686 4.247015 4.401534 11.272725 4.574382 27 C 4.331003 4.251177 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836081 6.161888 30 C 5.873915 5.293137 6.667717 13.713280 6.122789 31 C 4.886869 4.789400 5.334116 12.496525 5.381604 32 H 2.099530 2.149402 6.262753 9.416436 1.081321 33 H 3.232165 2.148167 6.087735 12.132066 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262598 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794626 8.857536 3.347899 7.720115 8.104359 37 H 6.739605 8.973696 4.064447 5.637740 7.944496 38 H 7.913289 10.150576 5.828676 3.485938 8.936266 39 H 6.520278 8.504377 4.881304 3.491962 7.321255 40 H 5.048290 7.074808 2.508211 5.652096 6.090936 41 H 4.104039 4.282641 4.916498 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835606 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570234 6.812839 2.964506 9.588497 6.541280 47 H 6.602706 7.828140 3.475377 10.541080 7.667524 48 H 6.034203 6.809735 4.161723 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349265 19 C 10.221012 8.882970 8.861727 8.894290 9.233792 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253113 6.317520 6.466843 6.131351 6.768046 22 C 9.116557 7.394227 7.528694 7.325894 7.875908 23 C 9.111737 7.595102 7.563946 7.518566 7.907937 24 C 8.235283 6.768332 6.540719 6.572193 6.834911 25 C 7.275245 5.577287 5.290906 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535392 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700143 37 H 8.499238 6.460300 6.755595 6.299393 7.056410 38 H 9.950477 8.249562 8.489067 8.260851 8.862814 39 H 8.485688 7.238742 6.889359 7.048738 7.169129 40 H 6.736971 5.109271 4.582955 4.582311 4.738368 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088013 5.429666 6.191295 6.119749 43 H 4.920562 5.047144 4.693797 5.099732 5.388938 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780870 8.709600 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846618 6.941169 8.667677 6.993573 33 H 5.682926 7.575811 7.146218 11.145553 7.982347 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024121 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578390 43 H 6.506570 8.755400 8.635980 13.553265 9.826390 44 H 3.375473 5.095147 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400638 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537848 9.292105 8.082242 7.010788 28 C 10.027325 10.922805 10.652760 9.422821 8.377760 29 C 10.787116 11.783688 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388506 10.305495 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831768 32 H 7.742220 8.164417 7.888673 7.145762 6.668377 33 H 8.991495 9.939587 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674049 3.489228 35 H 6.796926 8.063655 8.385673 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595517 7.334655 6.366736 42 H 11.866052 12.850359 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016475 8.170927 8.492102 7.731323 6.503119 45 H 5.328557 6.429561 6.742492 6.043620 4.859905 46 H 6.422600 7.400979 7.263573 6.095628 4.868595 47 H 6.813660 7.961507 8.092926 7.108694 5.797744 48 H 7.822456 8.914989 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274264 9.082173 10.454839 11.099898 10.456303 38 H 9.984005 10.556224 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103759 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265415 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209197 3.973679 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506098 5.201000 5.216192 37 H 9.076262 8.204495 9.175983 5.577197 6.812330 38 H 10.968142 8.909812 10.780425 6.957710 8.937257 39 H 9.388500 7.201507 9.357880 4.970940 8.063243 40 H 7.082241 6.331623 7.461528 2.719892 5.603257 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046171 46 H 4.263643 7.273944 6.122475 2.643121 3.063190 47 H 4.440393 8.506652 6.753647 3.897122 2.522329 48 H 3.087822 7.768080 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012461 7.276037 5.403241 42 H 11.085201 12.184461 13.844614 11.523561 9.463381 43 H 9.702895 11.103598 13.066258 11.494733 9.198121 44 H 5.982639 7.017741 8.972891 8.257075 6.076026 45 H 4.760325 5.417561 7.242161 6.630676 4.570587 46 H 5.820738 6.868738 8.433147 6.315169 3.972598 47 H 5.435605 7.015761 8.903290 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937287 6.025597 4.930399 4.837826 48 H 3.563344 5.200211 4.599525 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922024170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378284348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000030 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3509 3330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1606 1391. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000408 -0.000003027 -0.000002106 2 9 -0.000000299 -0.000001441 -0.000000992 3 9 0.000002425 0.000002875 0.000001486 4 8 0.000000733 0.000000857 0.000000325 5 7 -0.000001773 0.000000614 0.000001078 6 7 -0.000002292 0.000001212 0.000001592 7 7 -0.000002714 0.000002291 0.000002251 8 7 0.000000343 -0.000000978 -0.000000488 9 7 -0.000000241 0.000001515 0.000001299 10 6 -0.000002859 0.000002248 0.000002177 11 6 -0.000002155 0.000001351 0.000001367 12 6 -0.000001376 -0.000000286 0.000000170 13 6 0.000000201 -0.000000192 -0.000000049 14 6 0.000000858 -0.000001202 -0.000001115 15 6 0.000002410 -0.000001021 -0.000001297 16 6 0.000000465 -0.000001671 -0.000001203 17 6 -0.000000387 -0.000002793 -0.000001781 18 6 -0.000000077 -0.000001435 -0.000001153 19 6 -0.000000408 0.000001150 0.000000725 20 6 -0.000000241 -0.000000834 -0.000000524 21 6 -0.000001014 -0.000001283 -0.000000802 22 6 -0.000001106 -0.000000664 -0.000000212 23 6 -0.000000194 0.000000363 0.000000411 24 6 0.000000567 0.000000873 0.000000459 25 6 0.000000442 0.000000305 0.000000042 26 6 0.000000487 0.000000404 0.000000200 27 6 0.000001568 0.000001361 0.000000597 28 6 0.000001732 0.000001921 0.000000632 29 6 0.000001298 0.000001157 0.000000579 30 6 0.000000847 -0.000000036 -0.000000157 31 6 0.000000274 -0.000000181 -0.000000616 32 1 -0.000003011 0.000002926 0.000002841 33 1 -0.000002096 0.000000874 0.000001129 34 1 0.000000462 0.000000467 0.000000270 35 1 0.000000457 -0.000001853 -0.000001467 36 1 -0.000000918 -0.000003290 -0.000002166 37 1 -0.000001598 -0.000002166 -0.000001144 38 1 -0.000001668 -0.000001045 -0.000000322 39 1 0.000001140 0.000001745 0.000000958 40 1 0.000001207 0.000000613 0.000000177 41 1 0.000001687 0.000001908 0.000001069 42 1 0.000001749 0.000001433 0.000000671 43 1 0.000000548 -0.000000600 -0.000000473 44 1 -0.000001776 -0.000000978 -0.000000253 45 1 -0.000001711 -0.000000669 -0.000000037 46 1 0.000002819 -0.000000309 -0.000000897 47 1 0.000002830 -0.000001774 -0.000001973 48 1 0.000002774 -0.000000739 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000063 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= -4.64D-11 DEPred=-1.01D-11 R= 4.58D+00 Trust test= 4.58D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.47193957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88153 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00003 0.00003 1.32958 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.125918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996308 7.972865 6.691877 2 9 0 -2.042495 10.785564 2.824379 3 9 0 2.437549 9.519135 0.032414 4 8 0 1.047520 8.397411 4.476810 5 7 0 1.088623 11.135367 5.110541 6 7 0 2.078657 10.843432 5.978885 7 7 0 2.756063 12.416611 4.498230 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815708 4.289794 11.927166 10 6 0 3.051738 11.639082 5.571721 11 6 0 1.512239 12.064734 4.232927 12 6 0 -0.149017 10.399690 5.133800 13 6 0 -0.089734 9.166100 4.189698 14 6 0 -1.387742 8.311802 4.361173 15 6 0 -1.367162 7.088613 3.437477 16 6 0 -1.515320 7.866020 5.789411 17 6 0 -2.201027 7.294453 8.052821 18 6 0 -0.885720 7.039704 7.759743 19 6 0 3.020135 4.760567 11.221771 20 6 0 0.115650 6.462881 8.663407 21 6 0 -0.086664 6.433750 10.050953 22 6 0 0.860675 5.874088 10.893471 23 6 0 2.039617 5.337509 10.355810 24 6 0 2.257469 5.370859 8.971712 25 6 0 1.301105 5.929663 8.137436 26 6 0 0.045826 9.650212 2.755027 27 6 0 1.187286 9.343375 2.014957 28 6 0 1.327445 9.829058 0.722526 29 6 0 0.361938 10.624962 0.121480 30 6 0 -0.782142 10.938191 0.849600 31 6 0 -0.919447 10.450149 2.139864 32 1 0 4.009178 11.663263 6.073696 33 1 0 0.888007 12.447579 3.438027 34 1 0 0.883795 7.976140 5.342360 35 1 0 -2.247598 8.940691 4.114308 36 1 0 -2.738625 7.099942 8.970150 37 1 0 -0.983371 6.870266 10.480061 38 1 0 0.701955 5.856551 11.966867 39 1 0 3.172425 4.956780 8.560399 40 1 0 1.461728 5.952146 7.064908 41 1 0 1.964083 8.734163 2.460239 42 1 0 0.507698 10.988534 -0.889976 43 1 0 -1.569447 11.556213 0.430769 44 1 0 -0.968697 11.062310 4.851996 45 1 0 -0.299183 10.072544 6.164130 46 1 0 -0.480915 6.483538 3.640641 47 1 0 -2.257159 6.472976 3.592354 48 1 0 -1.339883 7.401360 2.390395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876328 0.000000 3 F 8.733052 5.428600 0.000000 4 O 4.630261 4.240518 4.789895 0.000000 5 N 5.402657 3.892659 5.497197 2.810642 0.000000 6 N 5.873992 5.190197 6.102711 3.049999 1.348857 7 N 7.592677 5.337438 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323679 9 N 9.347557 12.624353 13.066386 8.946686 10.038189 10 C 7.160640 5.850434 5.962828 3.965369 2.078518 11 C 6.566340 4.031924 4.998057 3.704686 1.346617 12 C 4.052671 3.011242 5.787040 2.423316 1.439971 13 C 4.016576 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745282 3.807810 5.654884 2.936640 5.020582 16 C 1.737581 4.194409 7.176418 2.928045 4.234385 17 C 1.716066 6.288847 9.528511 4.955546 5.850764 18 C 2.542776 6.302969 8.769453 4.044557 5.262201 19 C 8.187575 11.508562 12.173129 7.912796 9.039687 20 C 3.981365 7.578748 9.445948 4.705145 5.949929 21 C 4.703009 8.659499 10.782502 6.017758 6.920561 22 C 6.077382 9.882370 11.564404 6.897508 7.821464 23 C 6.762399 10.152211 11.145261 6.701485 7.876065 24 C 6.290490 9.251942 9.856554 5.552310 7.035937 25 C 4.973135 7.936499 8.936845 4.422022 6.025496 26 C 5.250416 2.378007 3.626312 2.353176 2.973475 27 C 6.422954 3.628575 2.350430 2.641042 3.578213 28 C 7.600885 4.085240 1.343368 4.027731 4.584556 29 C 7.841018 3.621154 2.353497 4.939727 5.067476 30 C 6.915771 2.347666 3.612191 4.791647 4.657709 31 C 5.583110 1.357314 4.071554 3.680219 3.650588 32 H 7.942168 6.924678 6.600333 4.689057 3.120254 33 H 6.760067 3.424426 4.751323 4.184301 2.135286 34 H 4.108090 4.774543 5.743736 0.976449 3.174336 35 H 2.853264 2.260430 6.240758 3.359221 4.115756 36 H 2.453349 7.199924 10.607940 6.017344 6.769717 37 H 4.429219 8.663762 11.308073 6.518874 7.163519 38 H 6.780963 10.743010 12.603887 7.916839 8.661676 39 H 7.116278 9.699074 9.699569 5.747074 7.376902 40 H 4.908823 7.322813 7.945539 3.584570 5.551985 41 H 6.564435 4.515917 2.595127 2.240545 3.681889 42 H 8.880136 4.510113 2.595046 5.983955 6.030360 43 H 7.353760 2.558719 4.512692 5.761683 5.398399 44 H 4.128079 2.311030 6.100186 3.362675 2.074789 45 H 3.458563 3.834249 6.737499 2.732532 2.040992 46 H 4.225558 4.648897 5.545410 2.588089 5.124799 47 H 3.521797 4.385690 6.632687 3.925126 5.936079 48 H 4.644686 3.483510 4.930926 3.323393 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375354 6.341134 0.000000 9 N 9.019399 11.061514 7.619273 0.000000 10 C 1.321260 1.358072 5.647899 9.746146 0.000000 11 C 2.204717 1.319584 5.592606 11.178415 2.084132 12 C 2.423553 3.593246 3.340182 9.959904 3.460160 13 C 3.273614 4.331232 2.941161 9.944810 4.230186 14 C 4.587163 5.834327 2.469416 10.024803 5.678486 15 C 5.694830 6.820099 3.160443 10.332974 6.692417 16 C 4.670927 6.373362 1.303110 8.881514 5.928019 17 C 5.933984 7.965197 2.304645 7.761419 7.254185 18 C 5.140752 7.267131 1.375899 6.858050 6.437802 19 C 8.085510 10.192681 6.473621 1.162818 8.901575 20 C 5.499934 7.730937 2.454549 5.391183 6.706131 21 C 6.380881 8.643405 3.723887 4.831690 7.550402 22 C 7.094435 9.343244 4.867315 3.508665 8.145977 23 C 7.033789 9.216194 5.076318 2.592560 7.976323 24 C 6.240036 8.360818 4.238350 3.511626 7.175056 25 C 5.423012 7.579000 2.857529 4.834713 6.499622 26 C 3.993675 4.247011 4.401533 11.272721 4.574371 27 C 4.330986 4.251175 5.169164 11.432374 4.625692 28 C 5.405792 4.795031 6.524594 12.744366 5.455646 29 C 6.107704 5.300734 7.194160 13.836080 6.161866 30 C 5.873901 5.293120 6.667717 13.713273 6.122770 31 C 4.886858 4.789388 5.334115 12.496517 5.381591 32 H 2.099530 2.149401 6.262751 9.416399 1.081321 33 H 3.232166 2.148167 6.087727 12.132039 3.144527 34 H 3.170840 4.892416 1.907554 8.095983 4.262597 35 H 5.080704 6.104592 3.318464 10.928644 6.122771 36 H 6.794673 8.857575 3.347899 7.720114 8.104407 37 H 6.739633 8.973718 4.064445 5.637740 7.944528 38 H 7.913294 10.150581 5.828675 3.485938 8.936277 39 H 6.520216 8.504332 4.881305 3.491963 7.321197 40 H 5.048240 7.074776 2.508214 5.652096 6.090893 41 H 4.104023 4.282646 4.916499 10.620905 4.393503 42 H 7.047711 6.010600 8.270985 14.835605 6.974875 43 H 6.678197 5.999546 7.427547 14.627641 6.913147 44 H 3.256402 3.979086 4.063079 10.900254 4.124872 45 H 2.506533 4.195760 2.736947 9.142489 3.746153 46 H 5.570231 6.812844 2.964524 9.588534 6.541280 47 H 6.602705 7.828142 3.475392 10.541114 7.667525 48 H 6.034197 6.809735 4.161735 11.278828 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405364 2.952303 2.506310 1.501619 2.481513 17 C 7.150910 4.730108 4.783759 3.914677 4.694583 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220985 8.882940 8.861719 8.894293 9.233819 20 C 7.277387 5.294019 5.231028 4.918121 5.468146 21 C 8.253114 6.317512 6.466843 6.131351 6.768056 22 C 9.116549 7.394211 7.528692 7.325895 7.875924 23 C 9.111716 7.595076 7.563940 7.518569 7.907960 24 C 8.235254 6.768300 6.540710 6.572198 6.834939 25 C 7.275223 5.577260 5.290898 5.211972 5.527425 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692251 28 C 4.165971 4.686673 3.803839 4.786864 4.705519 29 C 4.505567 5.043330 4.345421 5.136837 5.146979 30 C 4.240304 4.364080 3.843955 4.426716 4.675319 31 C 3.591782 3.091887 2.557152 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505580 4.809978 5.814147 34 H 4.282801 2.642686 1.921560 2.497053 3.079462 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072192 5.684363 5.842804 4.953398 5.700132 37 H 8.499250 6.460301 6.755599 6.299391 7.056413 38 H 9.950474 8.249550 8.489067 8.260851 8.862828 39 H 8.485649 7.238703 6.889346 7.048744 7.169163 40 H 6.736943 5.109239 4.582944 4.582318 4.738400 41 H 3.799906 3.793033 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191297 6.119750 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536005 1.466996 4.228372 0.000000 21 C 4.717329 3.033788 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850716 6.218085 5.720989 10.219633 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132549 8.521008 7.886762 11.780872 8.709603 29 C 6.577333 8.975927 8.529584 12.832522 9.505162 30 C 5.863234 8.196124 7.934671 12.657104 9.049310 31 C 4.511317 6.823777 6.573836 11.418086 7.715332 32 H 6.709691 7.846661 6.941187 8.667646 6.993578 33 H 5.682928 7.575827 7.146219 11.145528 7.982339 34 H 2.442894 4.162623 3.138764 7.033586 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748475 2.727339 4.585741 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678282 6.859644 42 H 7.645712 10.047739 9.610022 13.848983 10.578392 43 H 6.506573 8.755408 8.635983 13.553257 9.826388 44 H 3.375472 5.095161 4.964195 9.807995 6.071030 45 H 2.547186 3.860305 3.476799 8.050758 4.410005 46 H 2.756531 4.804551 4.176146 8.526401 5.058113 47 H 2.705172 4.535829 4.423704 9.433461 5.598742 48 H 3.435112 5.728531 5.400644 10.196899 6.507688 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864567 6.662473 27 C 8.640954 9.537853 9.292107 8.082241 7.010788 28 C 10.027331 10.922810 10.652763 9.422821 8.377761 29 C 10.787119 11.783690 11.641017 10.465432 9.337207 30 C 10.268328 11.367644 11.388502 10.305490 9.085033 31 C 8.911247 10.036673 10.119136 9.086591 7.831764 32 H 7.742241 8.164426 7.888652 7.145722 6.668348 33 H 8.991491 9.939576 9.986742 9.087193 8.046013 34 H 5.048921 5.935823 5.782126 4.674042 3.489222 35 H 6.796921 8.063650 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973123 8.595522 7.334655 6.366736 42 H 11.866054 12.850361 12.678666 11.483592 10.378625 43 H 10.999373 12.151550 12.255776 11.218360 9.964480 44 H 7.016459 8.170904 8.492071 7.731289 6.503090 45 H 5.328544 6.429539 6.742457 6.043578 4.859869 46 H 6.422617 7.401003 7.263605 6.095665 4.868629 47 H 6.813669 7.961524 8.092954 7.108729 5.797776 48 H 7.822466 8.915005 8.895411 7.770304 6.493781 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260274 7.057571 7.125564 33 H 3.000170 3.427941 3.797856 3.820755 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098279 36 H 7.272194 8.295811 9.591887 10.016897 9.192568 37 H 8.274268 9.082181 10.454847 11.099902 10.456304 38 H 9.984006 10.556231 11.941828 12.773667 12.313376 39 H 8.093595 8.125626 9.411445 10.547155 10.529592 40 H 5.852824 6.089151 7.434668 8.441324 8.278022 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406908 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793544 5.499663 5.265414 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421685 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888533 4.860069 0.000000 35 H 2.817957 7.099215 4.752645 3.499155 0.000000 36 H 7.822155 8.645588 8.506119 5.201010 5.216192 37 H 9.076263 8.204537 9.175986 5.577208 6.812322 38 H 10.968139 8.909832 10.780416 6.957717 8.937251 39 H 9.388492 7.201442 9.357848 4.970929 8.063245 40 H 7.082237 6.331576 7.461506 2.719877 5.603262 41 H 3.370755 5.081251 3.987915 3.169896 4.529553 42 H 3.392128 7.823577 4.583128 6.932386 6.068623 43 H 2.137026 7.935688 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713969 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046175 46 H 4.263642 7.273943 6.122482 2.643131 3.063190 47 H 4.440394 8.506652 6.753648 3.897129 2.522329 48 H 3.087822 7.768075 5.614744 3.740215 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745235 10.012472 7.276033 5.403235 42 H 11.085208 12.184464 13.844617 11.523559 9.463380 43 H 9.702904 11.103596 13.066253 11.494727 9.198119 44 H 5.982658 7.017732 8.972870 8.257036 6.075996 45 H 4.760356 5.417561 7.242143 6.630627 4.570546 46 H 5.820728 6.868748 8.433169 6.315212 3.972637 47 H 5.435585 7.015760 8.903303 7.514034 5.114687 48 H 6.733536 8.114916 9.912838 8.025325 5.639177 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526567 6.465202 6.100837 4.761351 4.391127 47 H 4.920725 6.937289 6.025600 4.930397 4.837829 48 H 3.563346 5.200212 4.599525 4.427167 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921198228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377458483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000031 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000211 -0.000003054 -0.000002106 2 9 -0.000000336 -0.000001452 -0.000000907 3 9 0.000002401 0.000002901 0.000001463 4 8 0.000000663 0.000000736 0.000000480 5 7 -0.000002236 0.000000779 0.000000937 6 7 -0.000002175 0.000001507 0.000001462 7 7 -0.000002657 0.000002154 0.000002286 8 7 0.000000333 -0.000000899 -0.000000945 9 7 -0.000000392 0.000001621 0.000001147 10 6 -0.000002504 0.000002253 0.000002369 11 6 -0.000002263 0.000001156 0.000001491 12 6 -0.000001373 -0.000000402 0.000000019 13 6 0.000000259 0.000000004 -0.000000169 14 6 0.000000818 -0.000001240 -0.000001073 15 6 0.000002424 -0.000000991 -0.000001333 16 6 0.000000331 -0.000001576 -0.000001291 17 6 -0.000000619 -0.000002545 -0.000001735 18 6 -0.000000153 -0.000001545 -0.000001030 19 6 -0.000000282 0.000001009 0.000000862 20 6 -0.000000166 -0.000000860 -0.000000590 21 6 -0.000000988 -0.000001329 -0.000000590 22 6 -0.000000958 -0.000000712 -0.000000257 23 6 -0.000000284 0.000000432 0.000000364 24 6 0.000000497 0.000000897 0.000000548 25 6 0.000000680 0.000000216 0.000000044 26 6 0.000000841 0.000000232 -0.000000060 27 6 0.000001234 0.000001481 0.000000743 28 6 0.000001759 0.000001723 0.000001072 29 6 0.000001578 0.000001097 0.000000345 30 6 0.000000674 0.000000066 -0.000000203 31 6 0.000000457 -0.000000522 -0.000000113 32 1 -0.000002993 0.000002978 0.000002863 33 1 -0.000002066 0.000000893 0.000001157 34 1 0.000000597 0.000000498 0.000000161 35 1 0.000000443 -0.000001902 -0.000001458 36 1 -0.000000916 -0.000003311 -0.000002118 37 1 -0.000001648 -0.000002128 -0.000001114 38 1 -0.000001672 -0.000001034 -0.000000352 39 1 0.000001110 0.000001730 0.000000965 40 1 0.000001180 0.000000607 0.000000126 41 1 0.000001550 0.000002066 0.000000983 42 1 0.000001738 0.000001486 0.000000566 43 1 0.000000399 -0.000000505 -0.000000550 44 1 -0.000001760 -0.000000944 -0.000000267 45 1 -0.000001730 -0.000000682 -0.000000078 46 1 0.000002783 -0.000000302 -0.000000926 47 1 0.000002843 -0.000001795 -0.000001985 48 1 0.000002790 -0.000000791 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001412 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 0.000000060 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= 2.77D-11 DEPred=-1.13D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.26411586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88153 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32958 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.113104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978904 7 7 0 2.756052 12.416624 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289741 11.927143 10 6 0 3.051714 11.639111 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201013 7.294497 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760525 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433759 10.050954 22 6 0 0.860686 5.874083 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257457 5.370825 8.971699 25 6 0 1.301096 5.929643 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722527 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782146 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663302 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100002 8.970171 37 1 0 -0.983347 6.870291 10.480069 38 1 0 0.701973 5.856552 11.966864 39 1 0 3.172403 4.956729 8.560380 40 1 0 1.461712 5.952120 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497204 2.810640 0.000000 6 N 5.873949 5.190202 6.102732 3.050004 1.348857 7 N 7.592641 5.337451 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066378 8.946687 10.038224 10 C 7.160598 5.850444 5.962849 3.965367 2.078519 11 C 6.566310 4.031936 4.998054 3.704674 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807809 5.654883 2.936641 5.020582 16 C 1.737581 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039719 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017751 6.920562 22 C 6.077384 9.882378 11.564395 6.897502 7.821474 23 C 6.762400 10.152220 11.145254 6.701485 7.876091 24 C 6.290490 9.251950 9.856551 5.552316 7.035972 25 C 4.973135 7.936505 8.936842 4.422027 6.025525 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924688 6.600361 4.689057 3.120255 33 H 6.760045 3.424441 4.751304 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017334 6.769683 37 H 4.429222 8.663766 11.308063 6.518864 7.163507 38 H 6.780964 10.743018 12.603876 7.916832 8.661681 39 H 7.116277 9.699084 9.699568 5.747085 7.376950 40 H 4.908822 7.322818 7.945540 3.584583 5.552022 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128052 2.311026 6.100182 3.362675 2.074789 45 H 3.458521 3.834243 6.737502 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521828 4.385689 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587163 5.834325 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965166 2.304645 7.761420 7.254147 18 C 5.140740 7.267119 1.375899 6.858050 6.437787 19 C 8.085545 10.192707 6.473620 1.162818 8.901604 20 C 5.499938 7.730936 2.454549 5.391183 6.706129 21 C 6.380872 8.643396 3.723888 4.831690 7.550387 22 C 7.094438 9.343245 4.867315 3.508665 8.145974 23 C 7.033816 9.216212 5.076317 2.592560 7.976344 24 C 6.240079 8.360847 4.238349 3.511625 7.175093 25 C 5.423046 7.579020 2.857528 4.834713 6.499649 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331003 4.251178 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107723 5.300750 7.194159 13.836081 6.161888 30 C 5.873916 5.293138 6.667718 13.713280 6.122789 31 C 4.886869 4.789401 5.334116 12.496525 5.381605 32 H 2.099530 2.149402 6.262753 9.416435 1.081321 33 H 3.232165 2.148167 6.087735 12.132066 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262598 35 H 5.080704 6.104595 3.318466 10.928646 6.122773 36 H 6.794626 8.857536 3.347899 7.720115 8.104359 37 H 6.739605 8.973696 4.064448 5.637740 7.944496 38 H 7.913289 10.150576 5.828676 3.485938 8.936266 39 H 6.520277 8.504375 4.881303 3.491962 7.321253 40 H 5.048289 7.074806 2.508211 5.652096 6.090935 41 H 4.104039 4.282641 4.916498 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999568 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142531 3.746151 46 H 5.570234 6.812839 2.964506 9.588497 6.541280 47 H 6.602706 7.828140 3.475377 10.541080 7.667524 48 H 6.034203 6.809735 4.161723 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349265 19 C 10.221012 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253113 6.317521 6.466843 6.131351 6.768046 22 C 9.116557 7.394227 7.528694 7.325894 7.875908 23 C 9.111737 7.595103 7.563946 7.518566 7.907937 24 C 8.235283 6.768332 6.540719 6.572193 6.834911 25 C 7.275244 5.577287 5.290906 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535392 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700143 37 H 8.499239 6.460301 6.755596 6.299393 7.056410 38 H 9.950477 8.249563 8.489067 8.260851 8.862814 39 H 8.485687 7.238742 6.889359 7.048738 7.169129 40 H 6.736970 5.109271 4.582955 4.582311 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191295 6.119749 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846617 6.941169 8.667676 6.993573 33 H 5.682926 7.575811 7.146218 11.145553 7.982347 34 H 2.442891 4.162613 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024121 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578390 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400638 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640949 9.537848 9.292105 8.082242 7.010788 28 C 10.027325 10.922805 10.652760 9.422821 8.377760 29 C 10.787117 11.783688 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305495 9.085036 31 C 8.911248 10.036676 10.119142 9.086597 7.831768 32 H 7.742220 8.164417 7.888672 7.145761 6.668376 33 H 8.991495 9.939587 9.986762 9.087217 8.046032 34 H 5.048915 5.935818 5.782127 4.674048 3.489228 35 H 6.796926 8.063655 8.385673 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595517 7.334655 6.366736 42 H 11.866052 12.850359 12.678665 11.483592 10.378624 43 H 10.999376 12.151555 12.255782 11.218365 9.964482 44 H 7.016476 8.170927 8.492102 7.731323 6.503119 45 H 5.328557 6.429562 6.742492 6.043620 4.859905 46 H 6.422600 7.400979 7.263573 6.095628 4.868596 47 H 6.813660 7.961507 8.092926 7.108694 5.797745 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260300 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820751 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274264 9.082173 10.454839 11.099898 10.456304 38 H 9.984005 10.556224 11.941822 12.773665 12.313379 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103759 5.406181 46 H 3.330106 3.688418 4.793545 5.499664 5.265415 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888535 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506098 5.201000 5.216192 37 H 9.076263 8.204496 9.175984 5.577198 6.812330 38 H 10.968143 8.909812 10.780425 6.957710 8.937257 39 H 9.388500 7.201505 9.357879 4.970940 8.063243 40 H 7.082241 6.331622 7.461527 2.719891 5.603257 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593531 3.805505 2.543563 3.046170 46 H 4.263643 7.273944 6.122475 2.643121 3.063190 47 H 4.440392 8.506651 6.753647 3.897122 2.522329 48 H 3.087822 7.768080 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012461 7.276036 5.403240 42 H 11.085201 12.184461 13.844614 11.523561 9.463380 43 H 9.702895 11.103599 13.066258 11.494733 9.198120 44 H 5.982640 7.017742 8.972892 8.257075 6.076026 45 H 4.760325 5.417562 7.242162 6.630676 4.570587 46 H 5.820738 6.868738 8.433147 6.315170 3.972598 47 H 5.435605 7.015761 8.903290 7.513991 5.114648 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563344 5.200210 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922013017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378273203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000031 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 869. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3048 804. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000003070 -0.000002118 2 9 -0.000000270 -0.000001444 -0.000001022 3 9 0.000002463 0.000002869 0.000001451 4 8 0.000000702 0.000000876 0.000000321 5 7 -0.000001704 0.000000652 0.000001044 6 7 -0.000002380 0.000001204 0.000001562 7 7 -0.000002698 0.000002335 0.000002199 8 7 0.000000407 -0.000000919 -0.000000718 9 7 -0.000000337 0.000001570 0.000001215 10 6 -0.000002837 0.000002233 0.000002209 11 6 -0.000002254 0.000001279 0.000001417 12 6 -0.000001374 -0.000000259 0.000000180 13 6 0.000000188 -0.000000159 -0.000000114 14 6 0.000000840 -0.000001193 -0.000001044 15 6 0.000002403 -0.000001015 -0.000001305 16 6 0.000000307 -0.000001626 -0.000001254 17 6 -0.000000521 -0.000002746 -0.000001823 18 6 -0.000000169 -0.000001476 -0.000000934 19 6 -0.000000059 0.000000947 0.000001030 20 6 -0.000000222 -0.000000832 -0.000000527 21 6 -0.000001040 -0.000001278 -0.000000741 22 6 -0.000001230 -0.000000607 -0.000000173 23 6 -0.000000334 0.000000444 0.000000299 24 6 0.000000598 0.000000872 0.000000333 25 6 0.000000482 0.000000292 0.000000008 26 6 0.000000554 0.000000409 0.000000134 27 6 0.000001453 0.000001395 0.000000665 28 6 0.000001749 0.000001873 0.000000715 29 6 0.000001316 0.000001169 0.000000526 30 6 0.000000766 -0.000000014 -0.000000106 31 6 0.000000335 -0.000000253 -0.000000523 32 1 -0.000002987 0.000002928 0.000002850 33 1 -0.000002069 0.000000872 0.000001147 34 1 0.000000478 0.000000470 0.000000273 35 1 0.000000497 -0.000001891 -0.000001454 36 1 -0.000000905 -0.000003297 -0.000002152 37 1 -0.000001608 -0.000002161 -0.000001147 38 1 -0.000001656 -0.000001055 -0.000000283 39 1 0.000001186 0.000001724 0.000000957 40 1 0.000001210 0.000000617 0.000000127 41 1 0.000001686 0.000001917 0.000001045 42 1 0.000001752 0.000001446 0.000000640 43 1 0.000000542 -0.000000589 -0.000000488 44 1 -0.000001737 -0.000001007 -0.000000231 45 1 -0.000001708 -0.000000660 -0.000000051 46 1 0.000002814 -0.000000312 -0.000000903 47 1 0.000002839 -0.000001775 -0.000001977 48 1 0.000002773 -0.000000750 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000062 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= 1.32D-11 DEPred=-1.11D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.65055879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88153 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81260 D66 1.32955 0.00000 0.00000 0.00003 0.00003 1.32958 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00003 0.00003 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.245269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996309 7.972863 6.691876 2 9 0 -2.042494 10.785566 2.824380 3 9 0 2.437548 9.519134 0.032414 4 8 0 1.047520 8.397410 4.476809 5 7 0 1.088624 11.135366 5.110540 6 7 0 2.078659 10.843430 5.978884 7 7 0 2.756064 12.416611 4.498229 8 7 0 -0.525812 7.362376 6.471548 9 7 0 3.815709 4.289797 11.927167 10 6 0 3.051740 11.639081 5.571720 11 6 0 1.512239 12.064733 4.232927 12 6 0 -0.149017 10.399689 5.133800 13 6 0 -0.089734 9.166100 4.189698 14 6 0 -1.387743 8.311802 4.361173 15 6 0 -1.367163 7.088613 3.437477 16 6 0 -1.515320 7.866020 5.789411 17 6 0 -2.201029 7.294451 8.052821 18 6 0 -0.885721 7.039703 7.759743 19 6 0 3.020136 4.760569 11.221772 20 6 0 0.115650 6.462881 8.663407 21 6 0 -0.086665 6.433748 10.050953 22 6 0 0.860674 5.874087 10.893471 23 6 0 2.039617 5.337510 10.355810 24 6 0 2.257471 5.370861 8.971713 25 6 0 1.301105 5.929665 8.137437 26 6 0 0.045826 9.650212 2.755027 27 6 0 1.187285 9.343374 2.014957 28 6 0 1.327444 9.829058 0.722526 29 6 0 0.361938 10.624963 0.121480 30 6 0 -0.782142 10.938192 0.849601 31 6 0 -0.919447 10.450149 2.139864 32 1 0 4.009180 11.663261 6.073694 33 1 0 0.888007 12.447580 3.438029 34 1 0 0.883795 7.976139 5.342359 35 1 0 -2.247598 8.940692 4.114309 36 1 0 -2.738626 7.099939 8.970149 37 1 0 -0.983373 6.870263 10.480061 38 1 0 0.701953 5.856549 11.966867 39 1 0 3.172428 4.956785 8.560399 40 1 0 1.461730 5.952149 7.064908 41 1 0 1.964082 8.734162 2.460239 42 1 0 0.507698 10.988535 -0.889976 43 1 0 -1.569447 11.556214 0.430770 44 1 0 -0.968696 11.062310 4.851997 45 1 0 -0.299181 10.072544 6.164130 46 1 0 -0.480916 6.483538 3.640640 47 1 0 -2.257160 6.472977 3.592354 48 1 0 -1.339884 7.401361 2.390395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876329 0.000000 3 F 8.733052 5.428600 0.000000 4 O 4.630261 4.240518 4.789895 0.000000 5 N 5.402660 3.892658 5.497197 2.810642 0.000000 6 N 5.873995 5.190196 6.102710 3.049998 1.348857 7 N 7.592679 5.337437 5.332948 4.367328 2.190175 8 N 2.554329 5.226890 7.409153 2.743292 4.323679 9 N 9.347558 12.624352 13.066386 8.946686 10.038187 10 C 7.160642 5.850434 5.962828 3.965369 2.078518 11 C 6.566342 4.031923 4.998058 3.704687 1.346617 12 C 4.052673 3.011242 5.787040 2.423316 1.439971 13 C 4.016577 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745281 3.807810 5.654884 2.936640 5.020582 16 C 1.737581 4.194409 7.176418 2.928046 4.234385 17 C 1.716066 6.288847 9.528512 4.955547 5.850765 18 C 2.542776 6.302968 8.769453 4.044557 5.262202 19 C 8.187576 11.508561 12.173129 7.912797 9.039686 20 C 3.981365 7.578748 9.445948 4.705145 5.949929 21 C 4.703009 8.659499 10.782503 6.017759 6.920563 22 C 6.077383 9.882369 11.564405 6.897508 7.821464 23 C 6.762400 10.152210 11.145261 6.701485 7.876064 24 C 6.290490 9.251941 9.856554 5.552309 7.035934 25 C 4.973135 7.936498 8.936844 4.422021 6.025494 26 C 5.250417 2.378007 3.626311 2.353176 2.973475 27 C 6.422954 3.628575 2.350430 2.641042 3.578213 28 C 7.600885 4.085240 1.343368 4.027731 4.584556 29 C 7.841018 3.621154 2.353497 4.939727 5.067476 30 C 6.915771 2.347666 3.612191 4.791646 4.657709 31 C 5.583110 1.357314 4.071554 3.680218 3.650587 32 H 7.942170 6.924677 6.600332 4.689057 3.120254 33 H 6.760069 3.424425 4.751325 4.184302 2.135286 34 H 4.108091 4.774543 5.743736 0.976449 3.174336 35 H 2.853264 2.260430 6.240758 3.359221 4.115757 36 H 2.453349 7.199924 10.607940 6.017345 6.769719 37 H 4.429219 8.663762 11.308075 6.518876 7.163521 38 H 6.780963 10.743010 12.603888 7.916841 8.661677 39 H 7.116278 9.699072 9.699568 5.747073 7.376899 40 H 4.908824 7.322812 7.945538 3.584568 5.551981 41 H 6.564435 4.515917 2.595127 2.240545 3.681889 42 H 8.880136 4.510113 2.595046 5.983955 6.030359 43 H 7.353760 2.558719 4.512692 5.761683 5.398398 44 H 4.128081 2.311030 6.100187 3.362675 2.074789 45 H 3.458565 3.834249 6.737499 2.732532 2.040992 46 H 4.225557 4.648897 5.545410 2.588089 5.124799 47 H 3.521795 4.385691 6.632686 3.925126 5.936079 48 H 4.644685 3.483510 4.930926 3.323393 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375354 6.341134 0.000000 9 N 9.019397 11.061513 7.619274 0.000000 10 C 1.321260 1.358072 5.647899 9.746144 0.000000 11 C 2.204717 1.319584 5.592606 11.178414 2.084132 12 C 2.423553 3.593246 3.340182 9.959903 3.460160 13 C 3.273614 4.331232 2.941160 9.944810 4.230186 14 C 4.587163 5.834327 2.469416 10.024804 5.678486 15 C 5.694830 6.820099 3.160443 10.332975 6.692417 16 C 4.670927 6.373363 1.303110 8.881514 5.928020 17 C 5.933986 7.965200 2.304645 7.761420 7.254188 18 C 5.140753 7.267131 1.375900 6.858050 6.437803 19 C 8.085509 10.192680 6.473621 1.162818 8.901573 20 C 5.499935 7.730937 2.454549 5.391184 6.706131 21 C 6.380883 8.643407 3.723888 4.831691 7.550404 22 C 7.094436 9.343245 4.867315 3.508666 8.145978 23 C 7.033787 9.216193 5.076318 2.592560 7.976322 24 C 6.240033 8.360815 4.238350 3.511626 7.175053 25 C 5.423009 7.578997 2.857529 4.834713 6.499620 26 C 3.993674 4.247011 4.401533 11.272720 4.574371 27 C 4.330985 4.251175 5.169164 11.432374 4.625691 28 C 5.405791 4.795031 6.524594 12.744366 5.455645 29 C 6.107703 5.300734 7.194160 13.836080 6.161865 30 C 5.873900 5.293119 6.667717 13.713273 6.122769 31 C 4.886858 4.789388 5.334114 12.496517 5.381590 32 H 2.099530 2.149402 6.262751 9.416398 1.081321 33 H 3.232166 2.148167 6.087727 12.132037 3.144527 34 H 3.170839 4.892416 1.907554 8.095983 4.262597 35 H 5.080704 6.104592 3.318464 10.928644 6.122771 36 H 6.794677 8.857578 3.347899 7.720115 8.104410 37 H 6.739636 8.973722 4.064446 5.637740 7.944531 38 H 7.913296 10.150583 5.828676 3.485938 8.936279 39 H 6.520211 8.504328 4.881306 3.491963 7.321192 40 H 5.048235 7.074772 2.508214 5.652096 6.090889 41 H 4.104023 4.282647 4.916499 10.620906 4.393502 42 H 7.047710 6.010600 8.270985 14.835605 6.974874 43 H 6.678196 5.999545 7.427546 14.627640 6.913146 44 H 3.256402 3.979085 4.063078 10.900252 4.124872 45 H 2.506533 4.195760 2.736946 9.142488 3.746153 46 H 5.570231 6.812844 2.964525 9.588536 6.541280 47 H 6.602705 7.828142 3.475393 10.541116 7.667525 48 H 6.034197 6.809735 4.161735 11.278830 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312139 1.554537 0.000000 14 C 4.744559 2.547679 1.563348 0.000000 15 C 5.803919 3.914667 2.552178 1.532916 0.000000 16 C 5.405364 2.952303 2.506310 1.501619 2.481512 17 C 7.150912 4.730110 4.783759 3.914677 4.694582 18 C 6.590870 4.327564 4.230884 3.663405 4.349272 19 C 10.220984 8.882939 8.861719 8.894294 9.233820 20 C 7.277387 5.294018 5.231028 4.918121 5.468146 21 C 8.253115 6.317512 6.466843 6.131352 6.768056 22 C 9.116550 7.394211 7.528692 7.325895 7.875924 23 C 9.111715 7.595075 7.563939 7.518569 7.907961 24 C 8.235252 6.768298 6.540709 6.572198 6.834940 25 C 7.275221 5.577258 5.290897 5.211971 5.527426 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525732 3.553687 2.528182 3.633132 3.692251 28 C 4.165971 4.686673 3.803839 4.786863 4.705518 29 C 4.505567 5.043330 4.345421 5.136837 5.146979 30 C 4.240304 4.364080 3.843954 4.426716 4.675319 31 C 3.591781 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156195 6.579649 7.535391 33 H 1.080788 2.853930 3.505580 4.809978 5.814148 34 H 4.282801 2.642686 1.921560 2.497054 3.079463 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072194 5.684365 5.842805 4.953398 5.700131 37 H 8.499252 6.460302 6.755600 6.299392 7.056413 38 H 9.950475 8.249550 8.489067 8.260852 8.862828 39 H 8.485645 7.238700 6.889344 7.048744 7.169164 40 H 6.736939 5.109236 4.582942 4.582318 4.738401 41 H 3.799907 3.793033 2.719514 3.876425 3.841877 42 H 5.330239 6.088012 5.429666 6.191297 6.119750 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746478 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955940 4.204275 2.765977 2.164267 1.092165 47 H 6.773954 4.715866 3.508200 2.174454 1.093202 48 H 5.768586 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411434 3.772109 2.451730 2.423824 23 C 6.315295 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423831 25 C 4.146679 3.759620 2.481340 3.719540 1.402237 26 C 3.850716 6.218086 5.720990 10.219633 6.713637 27 C 4.871669 7.220427 6.527390 10.446382 7.324448 28 C 6.132549 8.521008 7.886763 11.780872 8.709603 29 C 6.577333 8.975927 8.529584 12.832522 9.505162 30 C 5.863234 8.196125 7.934671 12.657104 9.049310 31 C 4.511317 6.823777 6.573836 11.418086 7.715332 32 H 6.709692 7.846664 6.941189 8.667645 6.993579 33 H 5.682928 7.575829 7.146219 11.145527 7.982339 34 H 2.442895 4.162624 3.138764 7.033586 3.729525 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748475 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409434 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024121 2.678823 4.596521 2.151274 41 H 4.893189 7.120245 6.251185 9.678283 6.859644 42 H 7.645712 10.047739 9.610022 13.848983 10.578392 43 H 6.506573 8.755408 8.635983 13.553257 9.826388 44 H 3.375472 5.095162 4.964195 9.807994 6.071029 45 H 2.547186 3.860307 3.476799 8.050756 4.410004 46 H 2.756531 4.804551 4.176146 8.526403 5.058113 47 H 2.705172 4.535828 4.423704 9.433463 5.598742 48 H 3.435112 5.728531 5.400644 10.196900 6.507688 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974568 9.008739 8.963622 7.864566 6.662472 27 C 8.640955 9.537853 9.292107 8.082240 7.010787 28 C 10.027332 10.922811 10.652763 9.422821 8.377760 29 C 10.787120 11.783690 11.641017 10.465431 9.337206 30 C 10.268329 11.367644 11.388502 10.305489 9.085033 31 C 8.911247 10.036673 10.119136 9.086590 7.831763 32 H 7.742243 8.164427 7.888651 7.145718 6.668345 33 H 8.991491 9.939576 9.986741 9.087191 8.046012 34 H 5.048922 5.935823 5.782126 4.674041 3.489221 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156783 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192460 8.973123 8.595522 7.334655 6.366735 42 H 11.866055 12.850362 12.678666 11.483591 10.378624 43 H 10.999373 12.151550 12.255776 11.218359 9.964479 44 H 7.016459 8.170903 8.492069 7.731286 6.503088 45 H 5.328544 6.429539 6.742455 6.043575 4.859866 46 H 6.422618 7.401004 7.263606 6.095666 4.868630 47 H 6.813669 7.961525 8.092955 7.108731 5.797777 48 H 7.822466 8.915006 8.895412 7.770305 6.493782 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460615 6.260273 7.057570 7.125563 33 H 3.000171 3.427943 3.797857 3.820756 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272195 8.295811 9.591888 10.016897 9.192568 37 H 8.274269 9.082182 10.454848 11.099903 10.456305 38 H 9.984007 10.556232 11.941829 12.773668 12.313377 39 H 8.093593 8.125625 9.411444 10.547154 10.529590 40 H 5.852823 6.089149 7.434667 8.441322 8.278021 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330104 3.688415 4.793544 5.499663 5.265414 47 H 4.012442 4.753059 5.687581 6.012123 5.443943 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888533 4.860069 0.000000 35 H 2.817957 7.099215 4.752645 3.499156 0.000000 36 H 7.822155 8.645592 8.506121 5.201011 5.216192 37 H 9.076263 8.204541 9.175988 5.577209 6.812323 38 H 10.968140 8.909834 10.780417 6.957718 8.937251 39 H 9.388491 7.201436 9.357845 4.970928 8.063245 40 H 7.082236 6.331572 7.461503 2.719875 5.603261 41 H 3.370755 5.081251 3.987917 3.169896 4.529553 42 H 3.392128 7.823576 4.583129 6.932386 6.068623 43 H 2.137026 7.935687 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713969 3.632716 2.584770 45 H 4.089258 4.593533 3.805502 2.543551 3.046175 46 H 4.263642 7.273943 6.122483 2.643131 3.063190 47 H 4.440394 8.506652 6.753649 3.897129 2.522329 48 H 3.087822 7.768074 5.614745 3.740216 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745237 10.012473 7.276032 5.403234 42 H 11.085209 12.184466 13.844617 11.523558 9.463379 43 H 9.702905 11.103597 13.066253 11.494725 9.198117 44 H 5.982659 7.017733 8.972870 8.257033 6.075993 45 H 4.760358 5.417562 7.242143 6.630623 4.570543 46 H 5.820727 6.868748 8.433170 6.315214 3.972639 47 H 5.435584 7.015759 8.903303 7.514036 5.114689 48 H 6.733535 8.114916 9.912838 8.025327 5.639178 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526567 6.465202 6.100837 4.761352 4.391127 47 H 4.920725 6.937289 6.025601 4.930397 4.837830 48 H 3.563346 5.200212 4.599525 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335675 0.0738944 0.0661242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920821069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377081336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000031 -0.000013 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000271 -0.000003029 -0.000002117 2 9 -0.000000363 -0.000001442 -0.000000897 3 9 0.000002379 0.000002908 0.000001477 4 8 0.000000675 0.000000723 0.000000488 5 7 -0.000002250 0.000000781 0.000000922 6 7 -0.000002141 0.000001505 0.000001488 7 7 -0.000002674 0.000002118 0.000002307 8 7 0.000000344 -0.000000937 -0.000000867 9 7 -0.000000358 0.000001602 0.000001175 10 6 -0.000002502 0.000002278 0.000002351 11 6 -0.000002220 0.000001182 0.000001488 12 6 -0.000001378 -0.000000425 0.000000019 13 6 0.000000271 -0.000000011 -0.000000161 14 6 0.000000817 -0.000001240 -0.000001081 15 6 0.000002434 -0.000000992 -0.000001335 16 6 0.000000351 -0.000001602 -0.000001227 17 6 -0.000000560 -0.000002548 -0.000001759 18 6 -0.000000110 -0.000001545 -0.000001071 19 6 -0.000000450 0.000001105 0.000000717 20 6 -0.000000146 -0.000000860 -0.000000605 21 6 -0.000000963 -0.000001340 -0.000000627 22 6 -0.000000866 -0.000000754 -0.000000288 23 6 -0.000000259 0.000000419 0.000000368 24 6 0.000000469 0.000000899 0.000000640 25 6 0.000000668 0.000000217 0.000000081 26 6 0.000000867 0.000000214 -0.000000045 27 6 0.000001248 0.000001484 0.000000719 28 6 0.000001758 0.000001719 0.000001079 29 6 0.000001596 0.000001089 0.000000345 30 6 0.000000678 0.000000075 -0.000000232 31 6 0.000000448 -0.000000516 -0.000000116 32 1 -0.000003012 0.000002976 0.000002858 33 1 -0.000002075 0.000000895 0.000001148 34 1 0.000000587 0.000000512 0.000000147 35 1 0.000000424 -0.000001891 -0.000001470 36 1 -0.000000921 -0.000003310 -0.000002110 37 1 -0.000001649 -0.000002128 -0.000001116 38 1 -0.000001673 -0.000001031 -0.000000371 39 1 0.000001082 0.000001741 0.000000973 40 1 0.000001173 0.000000605 0.000000158 41 1 0.000001550 0.000002070 0.000000980 42 1 0.000001733 0.000001484 0.000000576 43 1 0.000000398 -0.000000506 -0.000000550 44 1 -0.000001781 -0.000000928 -0.000000274 45 1 -0.000001734 -0.000000690 -0.000000068 46 1 0.000002778 -0.000000297 -0.000000924 47 1 0.000002838 -0.000001794 -0.000001983 48 1 0.000002789 -0.000000788 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001412 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 0.000000064 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.27D-11 DEPred=-1.25D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.06286524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425106D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88153 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00001 -0.00001 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00004 -0.00004 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81260 -0.00000 0.00000 -0.00004 -0.00004 -1.81264 D66 1.32958 -0.00000 0.00000 -0.00003 -0.00003 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00003 -0.00003 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84139 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.374281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972912 6.691893 2 9 0 -2.042502 10.785546 2.824364 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397430 4.476821 5 7 0 1.088605 11.135386 5.110542 6 7 0 2.078628 10.843466 5.978905 7 7 0 2.756051 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815698 4.289737 11.927142 10 6 0 3.051713 11.639113 5.571744 11 6 0 1.512232 12.064741 4.232921 12 6 0 -0.149032 10.399703 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367142 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201012 7.294499 8.052837 18 6 0 -0.885713 7.039720 7.759749 19 6 0 3.020128 4.760523 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086649 6.433759 10.050954 22 6 0 0.860686 5.874083 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257456 5.370823 8.971698 25 6 0 1.301095 5.929642 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624945 0.121472 30 6 0 -0.782146 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009146 11.663304 6.073733 33 1 0 0.888010 12.447574 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247596 8.940681 4.114301 36 1 0 -2.738605 7.100006 8.970172 37 1 0 -0.983346 6.870292 10.480069 38 1 0 0.701973 5.856551 11.966864 39 1 0 3.172401 4.956726 8.560379 40 1 0 1.461711 5.952120 7.064899 41 1 0 1.964093 8.734177 2.460251 42 1 0 0.507700 10.988511 -0.889986 43 1 0 -1.569455 11.556182 0.430749 44 1 0 -0.968713 11.062317 4.851977 45 1 0 -0.299206 10.072563 6.164123 46 1 0 -0.480892 6.483537 3.640660 47 1 0 -2.257136 6.472963 3.592363 48 1 0 -1.339859 7.401344 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876310 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892664 5.497204 2.810640 0.000000 6 N 5.873947 5.190202 6.102733 3.050004 1.348857 7 N 7.592639 5.337451 5.332954 4.367316 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347558 12.624366 13.066378 8.946687 10.038226 10 C 7.160596 5.850444 5.962850 3.965367 2.078519 11 C 6.566307 4.031936 4.998054 3.704674 1.346617 12 C 4.052639 3.011240 5.787041 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745302 3.807809 5.654883 2.936640 5.020582 16 C 1.737580 4.194404 7.176416 2.928044 4.234379 17 C 1.716066 6.288836 9.528505 4.955537 5.850734 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508574 12.173122 7.912798 9.039721 20 C 3.981366 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017751 6.920563 22 C 6.077384 9.882378 11.564395 6.897502 7.821475 23 C 6.762400 10.152221 11.145253 6.701485 7.876093 24 C 6.290490 9.251951 9.856550 5.552316 7.035974 25 C 4.973135 7.936505 8.936842 4.422027 6.025526 26 C 5.250405 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939728 5.067486 30 C 6.915760 2.347666 3.612191 4.791646 4.657718 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942121 6.924688 6.600362 4.689057 3.120255 33 H 6.760043 3.424441 4.751303 4.184286 2.135287 34 H 4.108080 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017333 6.769680 37 H 4.429222 8.663766 11.308063 6.518864 7.163507 38 H 6.780964 10.743019 12.603876 7.916832 8.661682 39 H 7.116277 9.699084 9.699567 5.747085 7.376952 40 H 4.908822 7.322817 7.945540 3.584584 5.552024 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353748 2.558719 4.512693 5.761683 5.398408 44 H 4.128049 2.311026 6.100182 3.362675 2.074789 45 H 3.458518 3.834243 6.737502 2.732535 2.040991 46 H 4.225577 4.648897 5.545412 2.588090 5.124800 47 H 3.521830 4.385689 6.632685 3.925127 5.936079 48 H 4.644704 3.483511 4.930923 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019441 11.061546 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746183 0.000000 11 C 2.204717 1.319584 5.592613 11.178447 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834325 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160428 10.332944 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933943 7.965164 2.304646 7.761420 7.254145 18 C 5.140740 7.267119 1.375900 6.858050 6.437787 19 C 8.085548 10.192709 6.473620 1.162818 8.901607 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380872 8.643397 3.723888 4.831690 7.550388 22 C 7.094440 9.343246 4.867315 3.508665 8.145975 23 C 7.033818 9.216214 5.076317 2.592560 7.976346 24 C 6.240082 8.360849 4.238349 3.511625 7.175096 25 C 5.423048 7.579022 2.857527 4.834713 6.499651 26 C 3.993687 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251177 5.169163 11.432372 4.625707 28 C 5.405812 4.795040 6.524592 12.744363 5.455666 29 C 6.107723 5.300750 7.194159 13.836081 6.161889 30 C 5.873916 5.293138 6.667717 13.713280 6.122789 31 C 4.886869 4.789401 5.334116 12.496525 5.381605 32 H 2.099530 2.149402 6.262754 9.416439 1.081321 33 H 3.232165 2.148167 6.087735 12.132068 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318466 10.928646 6.122773 36 H 6.794624 8.857533 3.347899 7.720116 8.104356 37 H 6.739605 8.973696 4.064448 5.637740 7.944496 38 H 7.913290 10.150577 5.828676 3.485938 8.936267 39 H 6.520280 8.504378 4.881303 3.491962 7.321257 40 H 5.048291 7.074808 2.508210 5.652096 6.090937 41 H 4.104040 4.282641 4.916498 10.620900 4.393513 42 H 7.047731 6.010619 8.270984 14.835606 6.974900 43 H 6.678211 5.999568 7.427547 14.627650 6.913168 44 H 3.256401 3.979089 4.063097 10.900293 4.124873 45 H 2.506530 4.195760 2.736967 9.142532 3.746151 46 H 5.570234 6.812839 2.964505 9.588495 6.541280 47 H 6.602706 7.828140 3.475376 10.541078 7.667524 48 H 6.034203 6.809735 4.161722 11.278797 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150884 4.730088 4.783749 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663403 4.349265 19 C 10.221014 8.882972 8.861727 8.894290 9.233791 20 C 7.277393 5.294033 5.231030 4.918119 5.468131 21 C 8.253114 6.317521 6.466843 6.131351 6.768045 22 C 9.116558 7.394228 7.528694 7.325894 7.875907 23 C 9.111739 7.595104 7.563947 7.518565 7.907936 24 C 8.235284 6.768334 6.540719 6.572193 6.834909 25 C 7.275245 5.577288 5.290906 5.211967 5.527399 26 C 3.188176 2.501648 1.520204 2.534988 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136835 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535392 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079454 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072159 5.684338 5.842792 4.953398 5.700144 37 H 8.499239 6.460301 6.755596 6.299393 7.056410 38 H 9.950478 8.249564 8.489068 8.260851 8.862814 39 H 8.485690 7.238744 6.889359 7.048738 7.169127 40 H 6.736972 5.109272 4.582955 4.582311 4.738367 41 H 3.799894 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191295 6.119749 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871667 7.220419 6.527386 10.446380 7.324445 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196116 7.934668 12.657110 9.049310 31 C 4.511314 6.823768 6.573833 11.418093 7.715333 32 H 6.709680 7.846615 6.941168 8.667679 6.993573 33 H 5.682926 7.575810 7.146218 11.145554 7.982347 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024121 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635980 13.553265 9.826390 44 H 3.375473 5.095146 4.964203 9.808033 6.071050 45 H 2.547179 3.860278 3.476801 8.050799 4.410025 46 H 2.756530 4.804558 4.176135 8.526364 5.058091 47 H 2.705174 4.535846 4.423699 9.433427 5.598725 48 H 3.435112 5.728539 5.400638 10.196870 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008739 8.963625 7.864572 6.662477 27 C 8.640948 9.537848 9.292105 8.082242 7.010788 28 C 10.027325 10.922805 10.652760 9.422820 8.377760 29 C 10.787117 11.783688 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388507 10.305495 9.085036 31 C 8.911248 10.036677 10.119142 9.086597 7.831767 32 H 7.742220 8.164418 7.888674 7.145764 6.668378 33 H 8.991496 9.939588 9.986764 9.087218 8.046033 34 H 5.048914 5.935818 5.782127 4.674049 3.489228 35 H 6.796926 8.063655 8.385673 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595517 7.334654 6.366736 42 H 11.866052 12.850359 12.678665 11.483592 10.378624 43 H 10.999376 12.151555 12.255782 11.218365 9.964482 44 H 7.016477 8.170928 8.492104 7.731324 6.503120 45 H 5.328558 6.429563 6.742494 6.043621 4.859907 46 H 6.422599 7.400977 7.263571 6.095626 4.868594 47 H 6.813659 7.961506 8.092924 7.108692 5.797743 48 H 7.822455 8.914988 8.895386 7.770273 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260300 7.057599 7.125587 33 H 3.000163 3.427924 3.797841 3.820750 3.430400 34 H 3.193587 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058567 4.098275 36 H 7.272184 8.295803 9.591879 10.016889 9.192558 37 H 8.274265 9.082173 10.454839 11.099898 10.456304 38 H 9.984005 10.556224 11.941821 12.773665 12.313379 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434669 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103759 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265415 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666549 3.209197 3.973679 4.293689 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430392 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822144 8.645530 8.506096 5.201000 5.216192 37 H 9.076263 8.204495 9.175984 5.577197 6.812330 38 H 10.968143 8.909813 10.780427 6.957710 8.937257 39 H 9.388500 7.201509 9.357881 4.970940 8.063243 40 H 7.082241 6.331624 7.461528 2.719892 5.603257 41 H 3.370755 5.081267 3.987892 3.169895 4.529553 42 H 3.392128 7.823608 4.583124 6.932386 6.068620 43 H 2.137027 7.935712 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263643 7.273944 6.122475 2.643120 3.063190 47 H 4.440392 8.506652 6.753647 3.897121 2.522328 48 H 3.087822 7.768080 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012461 7.276036 5.403241 42 H 11.085201 12.184461 13.844614 11.523561 9.463380 43 H 9.702894 11.103599 13.066259 11.494733 9.198120 44 H 5.982638 7.017742 8.972893 8.257076 6.076027 45 H 4.760323 5.417562 7.242163 6.630677 4.570588 46 H 5.820739 6.868737 8.433146 6.315167 3.972596 47 H 5.435607 7.015761 8.903289 7.513989 5.114646 48 H 6.733547 8.114913 9.912824 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100838 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563344 5.200210 4.599525 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922181508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378441678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000034 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2661 48. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000237 -0.000003048 -0.000002128 2 9 -0.000000288 -0.000001439 -0.000001025 3 9 0.000002455 0.000002878 0.000001453 4 8 0.000000688 0.000000898 0.000000334 5 7 -0.000001697 0.000000671 0.000001015 6 7 -0.000002376 0.000001186 0.000001591 7 7 -0.000002759 0.000002300 0.000002209 8 7 0.000000358 -0.000000906 -0.000000739 9 7 -0.000000303 0.000001552 0.000001245 10 6 -0.000002840 0.000002267 0.000002186 11 6 -0.000002198 0.000001296 0.000001417 12 6 -0.000001332 -0.000000266 0.000000185 13 6 0.000000159 -0.000000208 -0.000000162 14 6 0.000000830 -0.000001169 -0.000001043 15 6 0.000002379 -0.000001019 -0.000001315 16 6 0.000000355 -0.000001652 -0.000001261 17 6 -0.000000547 -0.000002757 -0.000001793 18 6 -0.000000140 -0.000001462 -0.000000973 19 6 -0.000000288 0.000001084 0.000000831 20 6 -0.000000220 -0.000000840 -0.000000529 21 6 -0.000001030 -0.000001284 -0.000000679 22 6 -0.000001096 -0.000000672 -0.000000203 23 6 -0.000000235 0.000000381 0.000000355 24 6 0.000000595 0.000000853 0.000000490 25 6 0.000000537 0.000000263 0.000000009 26 6 0.000000599 0.000000404 0.000000110 27 6 0.000001419 0.000001414 0.000000675 28 6 0.000001779 0.000001837 0.000000767 29 6 0.000001350 0.000001164 0.000000496 30 6 0.000000720 0.000000005 -0.000000099 31 6 0.000000370 -0.000000286 -0.000000482 32 1 -0.000002993 0.000002928 0.000002857 33 1 -0.000002065 0.000000859 0.000001151 34 1 0.000000483 0.000000463 0.000000271 35 1 0.000000509 -0.000001900 -0.000001447 36 1 -0.000000911 -0.000003293 -0.000002136 37 1 -0.000001618 -0.000002146 -0.000001150 38 1 -0.000001671 -0.000001040 -0.000000319 39 1 0.000001133 0.000001742 0.000000954 40 1 0.000001199 0.000000620 0.000000124 41 1 0.000001670 0.000001936 0.000001031 42 1 0.000001749 0.000001452 0.000000622 43 1 0.000000531 -0.000000585 -0.000000497 44 1 -0.000001762 -0.000000987 -0.000000235 45 1 -0.000001709 -0.000000659 -0.000000034 46 1 0.000002818 -0.000000315 -0.000000903 47 1 0.000002859 -0.000001765 -0.000001981 48 1 0.000002773 -0.000000757 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000047 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= -2.27D-11 DEPred=-1.37D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.63806132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84139 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.361838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972880 6.691882 2 9 0 -2.042497 10.785558 2.824375 3 9 0 2.437554 9.519136 0.032418 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088618 11.135372 5.110540 6 7 0 2.078649 10.843442 5.978889 7 7 0 2.756057 12.416617 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289777 11.927159 10 6 0 3.051730 11.639093 5.571725 11 6 0 1.512235 12.064736 4.232925 12 6 0 -0.149021 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367157 7.088610 3.437480 16 6 0 -1.515319 7.866022 5.789412 17 6 0 -2.201023 7.294468 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020133 4.760554 11.221766 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086659 6.433753 10.050954 22 6 0 0.860679 5.874087 10.893470 23 6 0 2.039616 5.337500 10.355806 24 6 0 2.257465 5.370846 8.971708 25 6 0 1.301101 5.929655 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343376 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009169 11.663277 6.073704 33 1 0 0.888004 12.447578 3.438022 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247598 8.940688 4.114306 36 1 0 -2.738619 7.099963 8.970157 37 1 0 -0.983363 6.870275 10.480064 38 1 0 0.701961 5.856552 11.966867 39 1 0 3.172417 4.956762 8.560393 40 1 0 1.461722 5.952136 7.064905 41 1 0 1.964086 8.734168 2.460244 42 1 0 0.507700 10.988529 -0.889978 43 1 0 -1.569449 11.556204 0.430764 44 1 0 -0.968702 11.062311 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480908 6.483537 3.640646 47 1 0 -2.257153 6.472972 3.592357 48 1 0 -1.339877 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402646 3.892660 5.497197 2.810642 0.000000 6 N 5.873979 5.190198 6.102714 3.050001 1.348857 7 N 7.592665 5.337440 5.332947 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743292 4.323684 9 N 9.347558 12.624357 13.066383 8.946686 10.038201 10 C 7.160627 5.850436 5.962831 3.965370 2.078518 11 C 6.566329 4.031926 4.998055 3.704684 1.346617 12 C 4.052661 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745288 3.807809 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955544 5.850755 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187576 11.508566 12.173126 7.912797 9.039698 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659501 10.782499 6.017756 6.920562 22 C 6.077383 9.882372 11.564401 6.897506 7.821468 23 C 6.762400 10.152214 11.145258 6.701485 7.876074 24 C 6.290490 9.251945 9.856553 5.552312 7.035949 25 C 4.973135 7.936501 8.936844 4.422024 6.025507 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939727 5.067477 30 C 6.915768 2.347666 3.612191 4.791646 4.657710 31 C 5.583106 1.357314 4.071554 3.680218 3.650589 32 H 7.942154 6.924680 6.600337 4.689058 3.120254 33 H 6.760058 3.424429 4.751317 4.184298 2.135286 34 H 4.108087 4.774543 5.743735 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769706 37 H 4.429220 8.663763 11.308070 6.518871 7.163515 38 H 6.780963 10.743012 12.603883 7.916837 8.661678 39 H 7.116278 9.699077 9.699569 5.747078 7.376919 40 H 4.908823 7.322815 7.945540 3.584575 5.551999 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512693 5.761683 5.398400 44 H 4.128068 2.311030 6.100186 3.362675 2.074789 45 H 3.458549 3.834249 6.737499 2.732532 2.040992 46 H 4.225564 4.648897 5.545412 2.588089 5.124800 47 H 3.521807 4.385690 6.632688 3.925126 5.936079 48 H 4.644692 3.483510 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019413 11.061526 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746160 0.000000 11 C 2.204717 1.319584 5.592609 11.178426 2.084132 12 C 2.423553 3.593246 3.340187 9.959913 3.460160 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694831 6.820099 3.160438 10.332965 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933973 7.965188 2.304646 7.761420 7.254174 18 C 5.140750 7.267129 1.375900 6.858050 6.437800 19 C 8.085523 10.192692 6.473621 1.162818 8.901587 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380880 8.643404 3.723888 4.831690 7.550400 22 C 7.094438 9.343247 4.867315 3.508665 8.145979 23 C 7.033799 9.216203 5.076318 2.592560 7.976333 24 C 6.240052 8.360831 4.238350 3.511626 7.175072 25 C 5.423025 7.579009 2.857529 4.834713 6.499634 26 C 3.993677 4.247011 4.401534 11.272722 4.574373 27 C 4.330989 4.251174 5.169164 11.432373 4.625694 28 C 5.405795 4.795031 6.524594 12.744364 5.455648 29 C 6.107707 5.300736 7.194160 13.836080 6.161869 30 C 5.873904 5.293122 6.667718 13.713275 6.122773 31 C 4.886860 4.789390 5.334115 12.496520 5.381593 32 H 2.099530 2.149402 6.262755 9.416415 1.081321 33 H 3.232166 2.148167 6.087730 12.132049 3.144527 34 H 3.170844 4.892417 1.907554 8.095983 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794660 8.857563 3.347899 7.720115 8.104393 37 H 6.739626 8.973713 4.064446 5.637740 7.944520 38 H 7.913294 10.150581 5.828676 3.485938 8.936276 39 H 6.520237 8.504350 4.881305 3.491963 7.321219 40 H 5.048258 7.074789 2.508213 5.652096 6.090910 41 H 4.104026 4.282644 4.916499 10.620903 4.393504 42 H 7.047714 6.010602 8.270985 14.835605 6.974879 43 H 6.678199 5.999550 7.427547 14.627643 6.913151 44 H 3.256402 3.979086 4.063083 10.900264 4.124872 45 H 2.506532 4.195760 2.736953 9.142501 3.746152 46 H 5.570232 6.812844 2.964518 9.588523 6.541281 47 H 6.602706 7.828142 3.475387 10.541104 7.667525 48 H 6.034199 6.809735 4.161731 11.278819 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590868 4.327564 4.230884 3.663405 4.349270 19 C 10.220995 8.882949 8.861721 8.894292 9.233811 20 C 7.277390 5.294023 5.231029 4.918120 5.468142 21 C 8.253114 6.317514 6.466843 6.131352 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875919 23 C 9.111725 7.595084 7.563942 7.518568 7.907953 24 C 8.235266 6.768310 6.540713 6.572196 6.834930 25 C 7.275232 5.577268 5.290901 5.211970 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525729 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675319 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497053 3.079460 35 H 4.889795 2.751742 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700136 37 H 8.499247 6.460300 6.755598 6.299392 7.056413 38 H 9.950475 8.249553 8.489067 8.260851 8.862824 39 H 8.485664 7.238715 6.889350 7.048742 7.169152 40 H 6.736954 5.109249 4.582947 4.582316 4.738390 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530534 4.941941 3.759462 2.452933 2.423831 25 C 4.146679 3.759621 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219634 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657105 9.049310 31 C 4.511316 6.823774 6.573835 11.418088 7.715333 32 H 6.709690 7.846649 6.941185 8.667660 6.993580 33 H 5.682927 7.575821 7.146219 11.145537 7.982342 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881867 4.631217 2.672938 3.409227 40 H 3.761996 4.024121 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848983 10.578391 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375472 5.095154 4.964196 9.808005 6.071035 45 H 2.547184 3.860297 3.476799 8.050769 4.410010 46 H 2.756531 4.804554 4.176143 8.526391 5.058106 47 H 2.705172 4.535835 4.423703 9.433451 5.598737 48 H 3.435112 5.728534 5.400643 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963623 7.864569 6.662475 27 C 8.640953 9.537851 9.292107 8.082242 7.010788 28 C 10.027329 10.922808 10.652762 9.422821 8.377761 29 C 10.787118 11.783689 11.641017 10.465432 9.337208 30 C 10.268329 11.367645 11.388504 10.305492 9.085034 31 C 8.911247 10.036674 10.119138 9.086593 7.831765 32 H 7.742238 8.164427 7.888663 7.145739 6.668361 33 H 8.991492 9.939580 9.986750 9.087202 8.046021 34 H 5.048919 5.935821 5.782126 4.674044 3.489224 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973120 8.595520 7.334655 6.366736 42 H 11.866054 12.850360 12.678666 11.483592 10.378625 43 H 10.999374 12.151551 12.255778 11.218362 9.964481 44 H 7.016463 8.170909 8.492079 7.731299 6.503099 45 H 5.328547 6.429545 6.742467 6.043590 4.859880 46 H 6.422612 7.400996 7.263595 6.095653 4.868618 47 H 6.813667 7.961520 8.092946 7.108718 5.797766 48 H 7.822463 8.915001 8.895404 7.770295 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260278 7.057576 7.125568 33 H 3.000167 3.427937 3.797851 3.820752 3.430394 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274267 9.082179 10.454844 11.099901 10.456304 38 H 9.984006 10.556228 11.941826 12.773666 12.313377 39 H 8.093597 8.125628 9.411446 10.547156 10.529594 40 H 5.852826 6.089153 7.434669 8.441325 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688417 4.793546 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645573 8.506110 5.201007 5.216192 37 H 9.076263 8.204527 9.175984 5.577204 6.812325 38 H 10.968140 8.909829 10.780419 6.957715 8.937253 39 H 9.388495 7.201467 9.357861 4.970933 8.063244 40 H 7.082239 6.331595 7.461515 2.719882 5.603260 41 H 3.370755 5.081254 3.987909 3.169895 4.529554 42 H 3.392128 7.823582 4.583126 6.932386 6.068623 43 H 2.137027 7.935692 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593532 3.805502 2.543554 3.046175 46 H 4.263642 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768076 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745232 10.012468 7.276034 5.403238 42 H 11.085207 12.184463 13.844616 11.523560 9.463381 43 H 9.702901 11.103597 13.066255 11.494729 9.198120 44 H 5.982649 7.017733 8.972875 8.257047 6.076005 45 H 4.760345 5.417560 7.242147 6.630641 4.570558 46 H 5.820732 6.868745 8.433163 6.315199 3.972625 47 H 5.435593 7.015761 8.903300 7.514020 5.114674 48 H 6.733540 8.114916 9.912834 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465203 6.100837 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921398229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377658435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1606 1391. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000316 -0.000003031 -0.000002081 2 9 -0.000000333 -0.000001455 -0.000000895 3 9 0.000002393 0.000002895 0.000001490 4 8 0.000000737 0.000000737 0.000000450 5 7 -0.000002163 0.000000682 0.000000980 6 7 -0.000002171 0.000001509 0.000001474 7 7 -0.000002627 0.000002165 0.000002290 8 7 0.000000419 -0.000000970 -0.000000734 9 7 -0.000000311 0.000001567 0.000001222 10 6 -0.000002554 0.000002239 0.000002369 11 6 -0.000002258 0.000001222 0.000001458 12 6 -0.000001374 -0.000000364 0.000000028 13 6 0.000000227 -0.000000079 -0.000000070 14 6 0.000000861 -0.000001222 -0.000001121 15 6 0.000002412 -0.000001001 -0.000001324 16 6 0.000000341 -0.000001601 -0.000001226 17 6 -0.000000491 -0.000002596 -0.000001777 18 6 -0.000000166 -0.000001515 -0.000001086 19 6 -0.000000523 0.000001164 0.000000644 20 6 -0.000000179 -0.000000850 -0.000000572 21 6 -0.000000964 -0.000001323 -0.000000658 22 6 -0.000000890 -0.000000741 -0.000000306 23 6 -0.000000213 0.000000388 0.000000426 24 6 0.000000489 0.000000890 0.000000654 25 6 0.000000612 0.000000231 0.000000070 26 6 0.000000663 0.000000268 0.000000070 27 6 0.000001411 0.000001425 0.000000660 28 6 0.000001716 0.000001829 0.000000882 29 6 0.000001480 0.000001112 0.000000445 30 6 0.000000790 0.000000015 -0.000000227 31 6 0.000000345 -0.000000377 -0.000000324 32 1 -0.000003000 0.000002974 0.000002855 33 1 -0.000002087 0.000000895 0.000001123 34 1 0.000000556 0.000000486 0.000000187 35 1 0.000000412 -0.000001860 -0.000001477 36 1 -0.000000898 -0.000003297 -0.000002158 37 1 -0.000001626 -0.000002138 -0.000001134 38 1 -0.000001676 -0.000001031 -0.000000376 39 1 0.000001089 0.000001739 0.000000958 40 1 0.000001179 0.000000607 0.000000148 41 1 0.000001611 0.000002009 0.000001028 42 1 0.000001736 0.000001456 0.000000630 43 1 0.000000451 -0.000000550 -0.000000515 44 1 -0.000001806 -0.000000929 -0.000000285 45 1 -0.000001734 -0.000000704 -0.000000066 46 1 0.000002806 -0.000000308 -0.000000912 47 1 0.000002832 -0.000001794 -0.000001977 48 1 0.000002789 -0.000000770 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001411 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 0.000000049 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= 4.32D-11 DEPred=-6.36D-12 R=-6.79D+00 Trust test=-6.79D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.33789339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 -0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.294957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972920 6.691896 2 9 0 -2.042505 10.785542 2.824360 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047526 8.397432 4.476822 5 7 0 1.088602 11.135389 5.110542 6 7 0 2.078622 10.843472 5.978908 7 7 0 2.756048 12.416628 4.498238 8 7 0 -0.525809 7.362372 6.471547 9 7 0 3.815697 4.289729 11.927138 10 6 0 3.051708 11.639118 5.571748 11 6 0 1.512230 12.064741 4.232920 12 6 0 -0.149035 10.399704 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039722 7.759750 19 6 0 3.020127 4.760516 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433763 10.050955 22 6 0 0.860689 5.874084 10.893466 23 6 0 2.039614 5.337476 10.355796 24 6 0 2.257453 5.370815 8.971696 25 6 0 1.301093 5.929637 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361941 10.624943 0.121472 30 6 0 -0.782146 10.938166 0.849585 31 6 0 -0.919451 10.450132 2.139852 32 1 0 4.009139 11.663311 6.073740 33 1 0 0.888010 12.447572 3.438003 34 1 0 0.883796 7.976155 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100016 8.970176 37 1 0 -0.983340 6.870299 10.480071 38 1 0 0.701979 5.856554 11.966864 39 1 0 3.172396 4.956714 8.560376 40 1 0 1.461706 5.952112 7.064897 41 1 0 1.964095 8.734180 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402613 3.892666 5.497204 2.810639 0.000000 6 N 5.873939 5.190204 6.102735 3.050005 1.348857 7 N 7.592633 5.337454 5.332952 4.367315 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323692 9 N 9.347557 12.624369 13.066376 8.946687 10.038231 10 C 7.160588 5.850447 5.962851 3.965367 2.078519 11 C 6.566302 4.031939 4.998050 3.704672 1.346617 12 C 4.052633 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955535 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508576 12.173120 7.912797 9.039726 20 C 3.981365 7.578753 9.445941 4.705142 5.949939 21 C 4.703011 8.659506 10.782491 6.017749 6.920561 22 C 6.077384 9.882380 11.564392 6.897501 7.821476 23 C 6.762400 10.152223 11.145252 6.701485 7.876097 24 C 6.290489 9.251954 9.856550 5.552317 7.035981 25 C 4.973135 7.936507 8.936842 4.422029 6.025532 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621154 2.353497 4.939728 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942112 6.924690 6.600365 4.689058 3.120255 33 H 6.760039 3.424444 4.751297 4.184283 2.135287 34 H 4.108078 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607932 6.017331 6.769674 37 H 4.429222 8.663767 11.308060 6.518860 7.163502 38 H 6.780964 10.743020 12.603872 7.916829 8.661681 39 H 7.116277 9.699087 9.699568 5.747088 7.376962 40 H 4.908821 7.322820 7.945541 3.584588 5.552033 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398410 44 H 4.128045 2.311027 6.100181 3.362675 2.074790 45 H 3.458511 3.834243 6.737502 2.732535 2.040991 46 H 4.225580 4.648897 5.545414 2.588090 5.124800 47 H 3.521835 4.385687 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019446 11.061550 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746188 0.000000 11 C 2.204717 1.319584 5.592614 11.178451 2.084132 12 C 2.423553 3.593246 3.340200 9.959943 3.460160 13 C 3.273620 4.331229 2.941166 9.944820 4.230188 14 C 4.587164 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820096 3.160426 10.332940 6.692418 16 C 4.670915 6.373352 1.303110 8.881512 5.928007 17 C 5.933936 7.965158 2.304645 7.761420 7.254138 18 C 5.140737 7.267117 1.375899 6.858049 6.437784 19 C 8.085553 10.192712 6.473620 1.162818 8.901611 20 C 5.499939 7.730937 2.454549 5.391183 6.706129 21 C 6.380868 8.643393 3.723888 4.831690 7.550383 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033822 9.216216 5.076317 2.592559 7.976349 24 C 6.240090 8.360855 4.238348 3.511625 7.175103 25 C 5.423055 7.579027 2.857527 4.834712 6.499657 26 C 3.993689 4.247016 4.401535 11.272726 4.574384 27 C 4.331006 4.251177 5.169164 11.432371 4.625708 28 C 5.405814 4.795040 6.524593 12.744362 5.455668 29 C 6.107726 5.300752 7.194159 13.836081 6.161891 30 C 5.873919 5.293140 6.667718 13.713281 6.122793 31 C 4.886872 4.789403 5.334117 12.496527 5.381607 32 H 2.099530 2.149402 6.262754 9.416444 1.081321 33 H 3.232165 2.148167 6.087736 12.132072 3.144527 34 H 3.170851 4.892411 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122773 36 H 6.794615 8.857526 3.347899 7.720115 8.104347 37 H 6.739597 8.973689 4.064448 5.637739 7.944487 38 H 7.913287 10.150573 5.828676 3.485938 8.936262 39 H 6.520293 8.504388 4.881303 3.491962 7.321269 40 H 5.048302 7.074816 2.508210 5.652095 6.090947 41 H 4.104042 4.282638 4.916498 10.620898 4.393514 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627651 6.913171 44 H 3.256401 3.979089 4.063100 10.900299 4.124873 45 H 2.506529 4.195760 2.736970 9.142539 3.746151 46 H 5.570235 6.812838 2.964502 9.588490 6.541280 47 H 6.602706 7.828140 3.475374 10.541073 7.667524 48 H 6.034204 6.809735 4.161720 11.278793 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914666 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730084 4.783747 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349265 19 C 10.221017 8.882976 8.861728 8.894289 9.233787 20 C 7.277393 5.294035 5.231031 4.918118 5.468129 21 C 8.253112 6.317522 6.466842 6.131351 6.768044 22 C 9.116558 7.394230 7.528694 7.325894 7.875905 23 C 9.111742 7.595108 7.563948 7.518565 7.907932 24 C 8.235290 6.768340 6.540722 6.572192 6.834905 25 C 7.275250 5.577294 5.290908 5.211966 5.527395 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156200 6.579649 7.535393 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282796 2.642695 1.921562 2.497050 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072153 5.684333 5.842790 4.953398 5.700146 37 H 8.499235 6.460299 6.755594 6.299393 7.056410 38 H 9.950476 8.249565 8.489067 8.260851 8.862812 39 H 8.485698 7.238751 6.889362 7.048737 7.169122 40 H 6.736979 5.109279 4.582958 4.582310 4.738362 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164267 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719538 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713637 27 C 4.871667 7.220418 6.527386 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573834 11.418094 7.715334 32 H 6.709678 7.846607 6.941165 8.667683 6.993572 33 H 5.682925 7.575807 7.146217 11.145558 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095144 4.964204 9.808038 6.071053 45 H 2.547178 3.860273 3.476802 8.050805 4.410028 46 H 2.756530 4.804560 4.176135 8.526359 5.058088 47 H 2.705174 4.535849 4.423699 9.433422 5.598723 48 H 3.435112 5.728541 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292104 8.082243 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465434 9.337208 30 C 10.268329 11.367647 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742214 8.164414 7.888677 7.145772 6.668384 33 H 8.991495 9.939589 9.986767 9.087223 8.046037 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973111 8.595515 7.334655 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999376 12.151556 12.255784 11.218367 9.964484 44 H 7.016479 8.170932 8.492109 7.731331 6.503126 45 H 5.328559 6.429565 6.742499 6.043629 4.859914 46 H 6.422597 7.400975 7.263567 6.095620 4.868589 47 H 6.813658 7.961504 8.092920 7.108686 5.797738 48 H 7.822454 8.914987 8.895383 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260304 7.057603 7.125590 33 H 3.000160 3.427919 3.797835 3.820747 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192557 37 H 8.274263 9.082171 10.454837 11.099897 10.456303 38 H 9.984004 10.556222 11.941819 12.773663 12.313379 39 H 8.093604 8.125631 9.411448 10.547159 10.529599 40 H 5.852832 6.089157 7.434671 8.441326 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265415 47 H 4.012441 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888537 4.860062 0.000000 35 H 2.817954 7.099216 4.752653 3.499154 0.000000 36 H 7.822143 8.645520 8.506092 5.200997 5.216192 37 H 9.076262 8.204484 9.175981 5.577194 6.812331 38 H 10.968143 8.909807 10.780426 6.957708 8.937258 39 H 9.388502 7.201523 9.357888 4.970943 8.063243 40 H 7.082243 6.331635 7.461534 2.719896 5.603257 41 H 3.370755 5.081269 3.987886 3.169895 4.529554 42 H 3.392128 7.823612 4.583121 6.932386 6.068621 43 H 2.137027 7.935715 3.984636 6.554314 4.568290 44 H 2.780793 5.160712 2.713978 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046169 46 H 4.263643 7.273945 6.122473 2.643119 3.063190 47 H 4.440392 8.506652 6.753646 3.897120 2.522328 48 H 3.087821 7.768082 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745221 10.012457 7.276037 5.403243 42 H 11.085200 12.184459 13.844613 11.523562 9.463381 43 H 9.702893 11.103599 13.066259 11.494735 9.198122 44 H 5.982635 7.017742 8.972895 8.257084 6.076034 45 H 4.760317 5.417560 7.242164 6.630687 4.570597 46 H 5.820741 6.868737 8.433144 6.315161 3.972590 47 H 5.435611 7.015762 8.903288 7.513982 5.114639 48 H 6.733549 8.114913 9.912822 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922346801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378606951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1450 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000255 -0.000003047 -0.000002145 2 9 -0.000000276 -0.000001446 -0.000001018 3 9 0.000002458 0.000002876 0.000001447 4 8 0.000000671 0.000000874 0.000000351 5 7 -0.000001771 0.000000684 0.000000995 6 7 -0.000002357 0.000001201 0.000001577 7 7 -0.000002741 0.000002291 0.000002230 8 7 0.000000307 -0.000000879 -0.000000754 9 7 -0.000000330 0.000001568 0.000001219 10 6 -0.000002790 0.000002281 0.000002184 11 6 -0.000002209 0.000001287 0.000001424 12 6 -0.000001395 -0.000000275 0.000000182 13 6 0.000000180 -0.000000157 -0.000000172 14 6 0.000000840 -0.000001193 -0.000001033 15 6 0.000002405 -0.000001023 -0.000001314 16 6 0.000000396 -0.000001650 -0.000001261 17 6 -0.000000545 -0.000002753 -0.000001779 18 6 -0.000000105 -0.000001470 -0.000001010 19 6 -0.000000148 0.000000996 0.000000959 20 6 -0.000000205 -0.000000852 -0.000000541 21 6 -0.000001039 -0.000001274 -0.000000707 22 6 -0.000001158 -0.000000642 -0.000000175 23 6 -0.000000283 0.000000415 0.000000330 24 6 0.000000577 0.000000874 0.000000382 25 6 0.000000509 0.000000271 0.000000005 26 6 0.000000637 0.000000391 0.000000062 27 6 0.000001384 0.000001421 0.000000701 28 6 0.000001769 0.000001820 0.000000815 29 6 0.000001378 0.000001154 0.000000477 30 6 0.000000720 0.000000008 -0.000000098 31 6 0.000000386 -0.000000323 -0.000000418 32 1 -0.000002996 0.000002929 0.000002852 33 1 -0.000002056 0.000000854 0.000001168 34 1 0.000000502 0.000000469 0.000000252 35 1 0.000000504 -0.000001897 -0.000001445 36 1 -0.000000924 -0.000003305 -0.000002114 37 1 -0.000001626 -0.000002144 -0.000001141 38 1 -0.000001665 -0.000001045 -0.000000295 39 1 0.000001158 0.000001732 0.000000958 40 1 0.000001202 0.000000620 0.000000140 41 1 0.000001639 0.000001955 0.000001018 42 1 0.000001752 0.000001460 0.000000604 43 1 0.000000507 -0.000000564 -0.000000509 44 1 -0.000001727 -0.000001002 -0.000000224 45 1 -0.000001698 -0.000000648 -0.000000054 46 1 0.000002798 -0.000000305 -0.000000910 47 1 0.000002846 -0.000001777 -0.000001981 48 1 0.000002773 -0.000000762 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001412 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 0.000000046 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= -3.27D-11 DEPred=-9.29D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.81633087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D74 -0.28636 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.153432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785557 2.824373 3 9 0 2.437555 9.519137 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078648 10.843444 5.978889 7 7 0 2.756056 12.416619 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289774 11.927158 10 6 0 3.051728 11.639096 5.571726 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367156 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020133 4.760551 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433755 10.050954 22 6 0 0.860680 5.874088 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257463 5.370842 8.971707 25 6 0 1.301100 5.929652 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938184 0.849596 31 6 0 -0.919447 10.450143 2.139860 32 1 0 4.009167 11.663281 6.073705 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099966 8.970158 37 1 0 -0.983360 6.870280 10.480065 38 1 0 0.701963 5.856555 11.966867 39 1 0 3.172414 4.956755 8.560391 40 1 0 1.461720 5.952131 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988528 -0.889978 43 1 0 -1.569449 11.556202 0.430763 44 1 0 -0.968703 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257152 6.472971 3.592357 48 1 0 -1.339876 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497196 2.810642 0.000000 6 N 5.873977 5.190199 6.102714 3.050001 1.348857 7 N 7.592663 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624358 13.066383 8.946687 10.038203 10 C 7.160625 5.850437 5.962831 3.965370 2.078518 11 C 6.566327 4.031926 4.998054 3.704684 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173126 7.912797 9.039701 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659501 10.782498 6.017755 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290490 9.251946 9.856554 5.552313 7.035953 25 C 4.973135 7.936502 8.936845 4.422025 6.025510 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939727 5.067477 30 C 6.915767 2.347666 3.612191 4.791646 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942152 6.924680 6.600337 4.689059 3.120254 33 H 6.760056 3.424429 4.751315 4.184297 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663762 11.308068 6.518869 7.163512 38 H 6.780963 10.743012 12.603882 7.916836 8.661677 39 H 7.116278 9.699079 9.699570 5.747080 7.376924 40 H 4.908823 7.322816 7.945542 3.584577 5.552004 41 H 6.564434 4.515917 2.595127 2.240545 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128066 2.311030 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040991 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019416 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692419 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933971 7.965186 2.304645 7.761420 7.254173 18 C 5.140750 7.267128 1.375900 6.858050 6.437800 19 C 8.085526 10.192695 6.473621 1.162818 8.901591 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380879 8.643403 3.723888 4.831690 7.550398 22 C 7.094438 9.343246 4.867315 3.508665 8.145978 23 C 7.033802 9.216205 5.076318 2.592560 7.976335 24 C 6.240057 8.360835 4.238350 3.511626 7.175077 25 C 5.423030 7.579013 2.857529 4.834713 6.499639 26 C 3.993677 4.247012 4.401534 11.272722 4.574374 27 C 4.330989 4.251174 5.169165 11.432373 4.625694 28 C 5.405795 4.795031 6.524594 12.744365 5.455648 29 C 6.107707 5.300735 7.194160 13.836081 6.161869 30 C 5.873904 5.293122 6.667718 13.713276 6.122773 31 C 4.886861 4.789390 5.334115 12.496520 5.381593 32 H 2.099530 2.149402 6.262756 9.416419 1.081321 33 H 3.232165 2.148167 6.087731 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794657 8.857561 3.347899 7.720115 8.104391 37 H 6.739622 8.973709 4.064446 5.637740 7.944516 38 H 7.913293 10.150580 5.828675 3.485938 8.936274 39 H 6.520244 8.504356 4.881305 3.491963 7.321226 40 H 5.048264 7.074795 2.508213 5.652096 6.090917 41 H 4.104026 4.282644 4.916499 10.620903 4.393504 42 H 7.047714 6.010602 8.270986 14.835605 6.974879 43 H 6.678199 5.999550 7.427547 14.627644 6.913151 44 H 3.256402 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195759 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602706 7.828142 3.475386 10.541103 7.667526 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220998 8.882950 8.861722 8.894292 9.233810 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875919 23 C 9.111727 7.595085 7.563942 7.518568 7.907952 24 C 8.235269 6.768313 6.540714 6.572196 6.834929 25 C 7.275235 5.577271 5.290902 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499244 6.460298 6.755596 6.299392 7.056413 38 H 9.950474 8.249552 8.489066 8.260851 8.862824 39 H 8.485669 7.238719 6.889352 7.048743 7.169150 40 H 6.736959 5.109253 4.582950 4.582316 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846648 6.941184 8.667664 6.993581 33 H 5.682927 7.575820 7.146218 11.145539 7.982343 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859642 42 H 7.645712 10.047737 9.610021 13.848983 10.578391 43 H 6.506573 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476799 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598737 48 H 3.435112 5.728535 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537850 9.292107 8.082243 7.010789 28 C 10.027328 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742236 8.164426 7.888666 7.145745 6.668366 33 H 8.991491 9.939580 9.986751 9.087205 8.046023 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334656 6.366737 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964482 44 H 7.016462 8.170910 8.492081 7.731301 6.503101 45 H 5.328546 6.429545 6.742469 6.043593 4.859883 46 H 6.422612 7.400995 7.263594 6.095651 4.868617 47 H 6.813667 7.961519 8.092944 7.108716 5.797764 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260278 7.057576 7.125568 33 H 3.000167 3.427935 3.797849 3.820751 3.430393 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274265 9.082177 10.454843 11.099899 10.456302 38 H 9.984005 10.556227 11.941825 12.773665 12.313376 39 H 8.093599 8.125629 9.411447 10.547158 10.529595 40 H 5.852828 6.089155 7.434671 8.441326 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860069 0.000000 35 H 2.817956 7.099216 4.752646 3.499155 0.000000 36 H 7.822151 8.645570 8.506109 5.201007 5.216192 37 H 9.076262 8.204523 9.175982 5.577203 6.812325 38 H 10.968140 8.909827 10.780418 6.957714 8.937253 39 H 9.388497 7.201476 9.357865 4.970935 8.063245 40 H 7.082240 6.331603 7.461519 2.719885 5.603260 41 H 3.370755 5.081255 3.987908 3.169895 4.529554 42 H 3.392128 7.823582 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805502 2.543555 3.046175 46 H 4.263642 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745230 10.012467 7.276036 5.403240 42 H 11.085206 12.184462 13.844615 11.523562 9.463382 43 H 9.702901 11.103596 13.066254 11.494731 9.198121 44 H 5.982648 7.017731 8.972874 8.257051 6.076008 45 H 4.760344 5.417558 7.242147 6.630645 4.570563 46 H 5.820733 6.868745 8.433162 6.315196 3.972623 47 H 5.435594 7.015762 8.903300 7.514018 5.114671 48 H 6.733540 8.114916 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921172862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377433074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2732. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2793 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2580 444. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 -0.000003062 -0.000002072 2 9 -0.000000422 -0.000001416 -0.000000869 3 9 0.000002361 0.000002909 0.000001492 4 8 0.000000673 0.000000732 0.000000475 5 7 -0.000002205 0.000000671 0.000000993 6 7 -0.000002162 0.000001536 0.000001448 7 7 -0.000002555 0.000002163 0.000002324 8 7 0.000000451 -0.000000949 -0.000000838 9 7 -0.000000383 0.000001610 0.000001158 10 6 -0.000002545 0.000002243 0.000002364 11 6 -0.000002312 0.000001186 0.000001466 12 6 -0.000001390 -0.000000388 0.000000023 13 6 0.000000301 -0.000000012 -0.000000117 14 6 0.000000868 -0.000001227 -0.000001099 15 6 0.000002433 -0.000001006 -0.000001337 16 6 0.000000258 -0.000001571 -0.000001267 17 6 -0.000000537 -0.000002573 -0.000001776 18 6 -0.000000248 -0.000001531 -0.000000976 19 6 -0.000000271 0.000001011 0.000000864 20 6 -0.000000165 -0.000000851 -0.000000606 21 6 -0.000000977 -0.000001322 -0.000000621 22 6 -0.000000965 -0.000000709 -0.000000264 23 6 -0.000000330 0.000000457 0.000000356 24 6 0.000000498 0.000000897 0.000000542 25 6 0.000000628 0.000000229 0.000000053 26 6 0.000000861 0.000000184 0.000000017 27 6 0.000001294 0.000001481 0.000000671 28 6 0.000001715 0.000001769 0.000001018 29 6 0.000001614 0.000001062 0.000000380 30 6 0.000000728 0.000000080 -0.000000305 31 6 0.000000451 -0.000000499 -0.000000174 32 1 -0.000003014 0.000002974 0.000002849 33 1 -0.000002094 0.000000911 0.000001110 34 1 0.000000575 0.000000517 0.000000147 35 1 0.000000410 -0.000001876 -0.000001473 36 1 -0.000000888 -0.000003302 -0.000002164 37 1 -0.000001635 -0.000002134 -0.000001128 38 1 -0.000001665 -0.000001038 -0.000000357 39 1 0.000001125 0.000001724 0.000000964 40 1 0.000001182 0.000000608 0.000000131 41 1 0.000001563 0.000002051 0.000000993 42 1 0.000001724 0.000001475 0.000000608 43 1 0.000000400 -0.000000510 -0.000000537 44 1 -0.000001777 -0.000000933 -0.000000270 45 1 -0.000001732 -0.000000696 -0.000000080 46 1 0.000002793 -0.000000299 -0.000000915 47 1 0.000002823 -0.000001799 -0.000001975 48 1 0.000002787 -0.000000777 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000052 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.59D-11 DEPred=-8.15D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.35349135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.654399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972920 6.691896 2 9 0 -2.042505 10.785542 2.824360 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047526 8.397433 4.476822 5 7 0 1.088601 11.135389 5.110542 6 7 0 2.078622 10.843472 5.978909 7 7 0 2.756048 12.416628 4.498239 8 7 0 -0.525809 7.362372 6.471547 9 7 0 3.815697 4.289727 11.927138 10 6 0 3.051707 11.639119 5.571749 11 6 0 1.512230 12.064742 4.232920 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201010 7.294507 8.052840 18 6 0 -0.885712 7.039723 7.759750 19 6 0 3.020128 4.760515 11.221749 20 6 0 0.115655 6.462884 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874085 10.893466 23 6 0 2.039614 5.337476 10.355795 24 6 0 2.257453 5.370814 8.971696 25 6 0 1.301092 5.929636 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361941 10.624943 0.121471 30 6 0 -0.782146 10.938166 0.849584 31 6 0 -0.919451 10.450132 2.139851 32 1 0 4.009138 11.663312 6.073741 33 1 0 0.888011 12.447572 3.438003 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100017 8.970176 37 1 0 -0.983338 6.870302 10.480071 38 1 0 0.701980 5.856556 11.966864 39 1 0 3.172395 4.956712 8.560375 40 1 0 1.461705 5.952110 7.064896 41 1 0 1.964095 8.734180 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569456 11.556176 0.430745 44 1 0 -0.968716 11.062319 4.851974 45 1 0 -0.299211 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402613 3.892666 5.497204 2.810639 0.000000 6 N 5.873938 5.190204 6.102735 3.050005 1.348857 7 N 7.592633 5.337455 5.332953 4.367315 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624369 13.066375 8.946688 10.038232 10 C 7.160588 5.850448 5.962853 3.965367 2.078519 11 C 6.566302 4.031939 4.998051 3.704672 1.346617 12 C 4.052633 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877990 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288836 9.528505 4.955535 5.850729 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508577 12.173119 7.912798 9.039727 20 C 3.981365 7.578754 9.445941 4.705142 5.949939 21 C 4.703011 8.659506 10.782491 6.017748 6.920561 22 C 6.077384 9.882380 11.564392 6.897500 7.821475 23 C 6.762400 10.152223 11.145252 6.701485 7.876097 24 C 6.290489 9.251954 9.856550 5.552318 7.035982 25 C 4.973134 7.936507 8.936842 4.422029 6.025533 26 C 5.250404 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067487 30 C 6.915759 2.347666 3.612191 4.791647 4.657720 31 C 5.583095 1.357314 4.071553 3.680218 3.650596 32 H 7.942112 6.924691 6.600367 4.689058 3.120255 33 H 6.760039 3.424445 4.751296 4.184282 2.135287 34 H 4.108078 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607932 6.017331 6.769674 37 H 4.429222 8.663767 11.308060 6.518860 7.163501 38 H 6.780965 10.743020 12.603872 7.916829 8.661680 39 H 7.116277 9.699088 9.699568 5.747089 7.376963 40 H 4.908821 7.322820 7.945542 3.584589 5.552034 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353747 2.558719 4.512693 5.761683 5.398410 44 H 4.128045 2.311027 6.100181 3.362675 2.074790 45 H 3.458511 3.834243 6.737502 2.732535 2.040991 46 H 4.225580 4.648897 5.545414 2.588090 5.124799 47 H 3.521835 4.385688 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019447 11.061551 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746189 0.000000 11 C 2.204717 1.319584 5.592614 11.178452 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331229 2.941166 9.944821 4.230188 14 C 4.587163 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933935 7.965158 2.304646 7.761421 7.254137 18 C 5.140737 7.267116 1.375900 6.858050 6.437784 19 C 8.085553 10.192713 6.473620 1.162818 8.901611 20 C 5.499939 7.730936 2.454549 5.391183 6.706129 21 C 6.380867 8.643392 3.723888 4.831690 7.550381 22 C 7.094437 9.343243 4.867315 3.508665 8.145971 23 C 7.033822 9.216216 5.076317 2.592560 7.976349 24 C 6.240091 8.360856 4.238349 3.511625 7.175104 25 C 5.423056 7.579027 2.857527 4.834713 6.499658 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169164 11.432371 4.625709 28 C 5.405815 4.795041 6.524592 12.744362 5.455669 29 C 6.107727 5.300753 7.194159 13.836081 6.161893 30 C 5.873919 5.293142 6.667718 13.713281 6.122794 31 C 4.886872 4.789404 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262754 9.416444 1.081321 33 H 3.232165 2.148167 6.087736 12.132073 3.144527 34 H 3.170851 4.892410 1.907554 8.095985 4.262599 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794614 8.857525 3.347899 7.720116 8.104346 37 H 6.739595 8.973687 4.064448 5.637740 7.944484 38 H 7.913285 10.150571 5.828676 3.485938 8.936260 39 H 6.520295 8.504389 4.881303 3.491962 7.321271 40 H 5.048304 7.074818 2.508210 5.652096 6.090949 41 H 4.104042 4.282639 4.916498 10.620898 4.393515 42 H 7.047734 6.010622 8.270984 14.835605 6.974904 43 H 6.678214 5.999573 7.427548 14.627652 6.913172 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736970 9.142540 3.746151 46 H 5.570235 6.812838 2.964502 9.588489 6.541280 47 H 6.602706 7.828140 3.475373 10.541072 7.667524 48 H 6.034204 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783748 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221018 8.882977 8.861729 8.894289 9.233787 20 C 7.277393 5.294036 5.231031 4.918118 5.468129 21 C 8.253111 6.317522 6.466842 6.131351 6.768044 22 C 9.116557 7.394230 7.528694 7.325894 7.875905 23 C 9.111742 7.595109 7.563948 7.518565 7.907932 24 C 8.235291 6.768341 6.540722 6.572192 6.834904 25 C 7.275251 5.577295 5.290909 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809978 5.814143 34 H 4.282796 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072153 5.684333 5.842790 4.953398 5.700146 37 H 8.499233 6.460298 6.755594 6.299393 7.056410 38 H 9.950475 8.249564 8.489067 8.260851 8.862812 39 H 8.485699 7.238753 6.889363 7.048737 7.169121 40 H 6.736980 5.109281 4.582959 4.582310 4.738361 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920565 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955933 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720987 10.219638 6.713637 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196116 7.934669 12.657111 9.049311 31 C 4.511314 6.823767 6.573834 11.418095 7.715334 32 H 6.709677 7.846606 6.941164 8.667683 6.993571 33 H 5.682925 7.575807 7.146217 11.145558 7.982348 34 H 2.442890 4.162611 3.138757 7.033589 3.729522 35 H 2.120641 4.268976 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678276 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095145 4.964205 9.808040 6.071053 45 H 2.547177 3.860273 3.476802 8.050807 4.410028 46 H 2.756530 4.804560 4.176135 8.526358 5.058088 47 H 2.705174 4.535849 4.423698 9.433422 5.598722 48 H 3.435112 5.728541 5.400638 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864574 6.662479 27 C 8.640946 9.537846 9.292104 8.082243 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465434 9.337208 30 C 10.268329 11.367647 11.388508 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742212 8.164412 7.888677 7.145773 6.668385 33 H 8.991495 9.939588 9.986767 9.087224 8.046037 34 H 5.048912 5.935817 5.782127 4.674051 3.489231 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334655 6.366737 42 H 11.866051 12.850358 12.678665 11.483593 10.378625 43 H 10.999376 12.151556 12.255784 11.218367 9.964484 44 H 7.016479 8.170932 8.492110 7.731332 6.503128 45 H 5.328559 6.429566 6.742500 6.043631 4.859915 46 H 6.422597 7.400974 7.263566 6.095619 4.868588 47 H 6.813658 7.961504 8.092919 7.108685 5.797737 48 H 7.822454 8.914986 8.895382 7.770268 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386297 32 H 5.547457 5.460639 6.260305 7.057604 7.125592 33 H 3.000160 3.427919 3.797835 3.820748 3.430400 34 H 3.193587 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454836 11.099896 10.456303 38 H 9.984004 10.556221 11.941819 12.773663 12.313379 39 H 8.093605 8.125632 9.411448 10.547160 10.529600 40 H 5.852833 6.089157 7.434672 8.441327 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166366 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888537 4.860061 0.000000 35 H 2.817954 7.099217 4.752653 3.499154 0.000000 36 H 7.822143 8.645519 8.506092 5.200998 5.216192 37 H 9.076262 8.204481 9.175980 5.577194 6.812331 38 H 10.968143 8.909804 10.780425 6.957708 8.937258 39 H 9.388503 7.201526 9.357889 4.970944 8.063243 40 H 7.082244 6.331637 7.461535 2.719897 5.603256 41 H 3.370755 5.081270 3.987886 3.169895 4.529554 42 H 3.392128 7.823614 4.583122 6.932386 6.068621 43 H 2.137027 7.935717 3.984637 6.554315 4.568290 44 H 2.780792 5.160712 2.713978 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046169 46 H 4.263643 7.273945 6.122473 2.643119 3.063190 47 H 4.440392 8.506652 6.753647 3.897120 2.522329 48 H 3.087821 7.768083 5.614740 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012457 7.276038 5.403244 42 H 11.085200 12.184459 13.844612 11.523562 9.463382 43 H 9.702893 11.103599 13.066259 11.494736 9.198122 44 H 5.982635 7.017742 8.972896 8.257086 6.076035 45 H 4.760317 5.417559 7.242164 6.630689 4.570599 46 H 5.820741 6.868737 8.433143 6.315160 3.972589 47 H 5.435611 7.015763 8.903288 7.513980 5.114637 48 H 6.733549 8.114913 9.912822 8.025283 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937288 6.025597 4.930399 4.837825 48 H 3.563346 5.200212 4.599525 4.427169 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921884006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378144180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1101 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000253 -0.000003044 -0.000002136 2 9 -0.000000225 -0.000001464 -0.000001044 3 9 0.000002483 0.000002865 0.000001438 4 8 0.000000708 0.000000882 0.000000316 5 7 -0.000001700 0.000000746 0.000000977 6 7 -0.000002371 0.000001166 0.000001605 7 7 -0.000002806 0.000002297 0.000002184 8 7 0.000000369 -0.000000905 -0.000000737 9 7 -0.000000296 0.000001550 0.000001249 10 6 -0.000002816 0.000002265 0.000002192 11 6 -0.000002192 0.000001284 0.000001419 12 6 -0.000001376 -0.000000272 0.000000179 13 6 0.000000150 -0.000000172 -0.000000145 14 6 0.000000818 -0.000001196 -0.000001044 15 6 0.000002395 -0.000001010 -0.000001305 16 6 0.000000343 -0.000001643 -0.000001241 17 6 -0.000000546 -0.000002741 -0.000001818 18 6 -0.000000110 -0.000001474 -0.000000994 19 6 -0.000000333 0.000001102 0.000000795 20 6 -0.000000203 -0.000000846 -0.000000506 21 6 -0.000001021 -0.000001286 -0.000000711 22 6 -0.000001074 -0.000000681 -0.000000219 23 6 -0.000000236 0.000000390 0.000000353 24 6 0.000000581 0.000000859 0.000000505 25 6 0.000000537 0.000000257 0.000000031 26 6 0.000000534 0.000000439 0.000000093 27 6 0.000001431 0.000001396 0.000000691 28 6 0.000001780 0.000001842 0.000000749 29 6 0.000001297 0.000001185 0.000000507 30 6 0.000000725 -0.000000023 -0.000000038 31 6 0.000000337 -0.000000252 -0.000000512 32 1 -0.000002976 0.000002929 0.000002864 33 1 -0.000002046 0.000000851 0.000001183 34 1 0.000000486 0.000000448 0.000000291 35 1 0.000000512 -0.000001896 -0.000001450 36 1 -0.000000920 -0.000003303 -0.000002117 37 1 -0.000001620 -0.000002148 -0.000001149 38 1 -0.000001669 -0.000001041 -0.000000318 39 1 0.000001127 0.000001748 0.000000961 40 1 0.000001199 0.000000620 0.000000133 41 1 0.000001683 0.000001925 0.000001041 42 1 0.000001756 0.000001452 0.000000617 43 1 0.000000547 -0.000000595 -0.000000488 44 1 -0.000001741 -0.000001003 -0.000000232 45 1 -0.000001708 -0.000000662 -0.000000035 46 1 0.000002811 -0.000000315 -0.000000906 47 1 0.000002853 -0.000001770 -0.000001982 48 1 0.000002774 -0.000000758 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000050 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= -1.59D-11 DEPred=-8.65D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.07224628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.149157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691883 2 9 0 -2.042497 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843446 5.978889 7 7 0 2.756054 12.416621 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927157 10 6 0 3.051727 11.639097 5.571726 11 6 0 1.512233 12.064738 4.232923 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885718 7.039710 7.759746 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433756 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045828 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938184 0.849596 31 6 0 -0.919447 10.450143 2.139860 32 1 0 4.009166 11.663284 6.073705 33 1 0 0.888002 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099968 8.970159 37 1 0 -0.983359 6.870282 10.480065 38 1 0 0.701965 5.856556 11.966867 39 1 0 3.172413 4.956752 8.560391 40 1 0 1.461718 5.952129 7.064904 41 1 0 1.964088 8.734169 2.460245 42 1 0 0.507701 10.988528 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851992 45 1 0 -0.299189 10.072550 6.164128 46 1 0 -0.480907 6.483537 3.640648 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892660 5.497196 2.810642 0.000000 6 N 5.873976 5.190198 6.102714 3.050002 1.348857 7 N 7.592662 5.337440 5.332946 4.367327 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624358 13.066383 8.946687 10.038205 10 C 7.160624 5.850436 5.962831 3.965371 2.078518 11 C 6.566326 4.031926 4.998053 3.704684 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173126 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936502 8.936845 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942152 6.924680 6.600337 4.689060 3.120254 33 H 6.760055 3.424428 4.751315 4.184297 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174340 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663762 11.308068 6.518869 7.163511 38 H 6.780964 10.743012 12.603881 7.916835 8.661677 39 H 7.116278 9.699080 9.699571 5.747081 7.376927 40 H 4.908823 7.322817 7.945543 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353755 2.558719 4.512693 5.761683 5.398400 44 H 4.128064 2.311030 6.100186 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019418 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746166 0.000000 11 C 2.204717 1.319584 5.592611 11.178431 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692419 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933971 7.965186 2.304646 7.761420 7.254173 18 C 5.140751 7.267129 1.375900 6.858050 6.437800 19 C 8.085528 10.192698 6.473621 1.162818 8.901593 20 C 5.499940 7.730941 2.454549 5.391183 6.706136 21 C 6.380879 8.643403 3.723888 4.831690 7.550399 22 C 7.094438 9.343247 4.867315 3.508665 8.145979 23 C 7.033804 9.216207 5.076318 2.592560 7.976338 24 C 6.240060 8.360838 4.238350 3.511626 7.175080 25 C 5.423033 7.579016 2.857529 4.834713 6.499642 26 C 3.993677 4.247011 4.401534 11.272722 4.574374 27 C 4.330989 4.251174 5.169165 11.432373 4.625694 28 C 5.405795 4.795030 6.524594 12.744365 5.455648 29 C 6.107707 5.300735 7.194160 13.836081 6.161869 30 C 5.873903 5.293121 6.667718 13.713276 6.122772 31 C 4.886860 4.789390 5.334115 12.496520 5.381593 32 H 2.099530 2.149402 6.262757 9.416422 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170846 4.892418 1.907554 8.095984 4.262602 35 H 5.080705 6.104592 3.318465 10.928645 6.122772 36 H 6.794657 8.857560 3.347899 7.720115 8.104390 37 H 6.739621 8.973708 4.064446 5.637740 7.944515 38 H 7.913293 10.150580 5.828675 3.485938 8.936274 39 H 6.520248 8.504361 4.881305 3.491963 7.321231 40 H 5.048268 7.074799 2.508213 5.652096 6.090921 41 H 4.104026 4.282644 4.916499 10.620903 4.393505 42 H 7.047713 6.010601 8.270986 14.835605 6.974878 43 H 6.678199 5.999549 7.427547 14.627644 6.913150 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736955 9.142503 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602707 7.828142 3.475386 10.541101 7.667526 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730099 4.783755 3.914677 4.694586 18 C 6.590869 4.327564 4.230883 3.663405 4.349270 19 C 10.220999 8.882951 8.861722 8.894292 9.233809 20 C 7.277391 5.294024 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875918 23 C 9.111728 7.595086 7.563942 7.518568 7.907951 24 C 8.235272 6.768314 6.540715 6.572196 6.834928 25 C 7.275237 5.577272 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156198 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499243 6.460297 6.755596 6.299391 7.056413 38 H 9.950474 8.249552 8.489066 8.260851 8.862823 39 H 8.485672 7.238721 6.889353 7.048742 7.169149 40 H 6.736962 5.109255 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099734 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846648 6.941185 8.667667 6.993583 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631217 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678280 6.859643 42 H 7.645712 10.047737 9.610021 13.848983 10.578391 43 H 6.506572 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095152 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476799 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010789 28 C 10.027328 10.922807 10.652762 9.422823 8.377762 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085036 31 C 8.911246 10.036674 10.119138 9.086595 7.831767 32 H 7.742237 8.164427 7.888669 7.145749 6.668370 33 H 8.991491 9.939580 9.986752 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964482 44 H 7.016462 8.170909 8.492081 7.731302 6.503102 45 H 5.328546 6.429545 6.742469 6.043594 4.859884 46 H 6.422612 7.400994 7.263593 6.095650 4.868615 47 H 6.813667 7.961519 8.092943 7.108715 5.797763 48 H 7.822462 8.915000 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260278 7.057575 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430392 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274265 9.082176 10.454842 11.099899 10.456302 38 H 9.984004 10.556227 11.941824 12.773664 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089155 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888539 4.860069 0.000000 35 H 2.817956 7.099216 4.752645 3.499155 0.000000 36 H 7.822151 8.645570 8.506108 5.201006 5.216192 37 H 9.076261 8.204522 9.175981 5.577202 6.812325 38 H 10.968139 8.909827 10.780418 6.957713 8.937253 39 H 9.388497 7.201481 9.357868 4.970936 8.063245 40 H 7.082241 6.331607 7.461521 2.719886 5.603260 41 H 3.370755 5.081255 3.987908 3.169895 4.529554 42 H 3.392128 7.823582 4.583124 6.932386 6.068623 43 H 2.137027 7.935692 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122480 2.643126 3.063190 47 H 4.440394 8.506654 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523562 9.463383 43 H 9.702900 11.103596 13.066254 11.494731 9.198122 44 H 5.982646 7.017730 8.972874 8.257052 6.076009 45 H 4.760343 5.417557 7.242146 6.630647 4.570564 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435594 7.015762 8.903299 7.514016 5.114669 48 H 6.733541 8.114916 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921141484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377401682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000453 -0.000002987 -0.000002139 2 9 -0.000000387 -0.000001432 -0.000000875 3 9 0.000002366 0.000002903 0.000001500 4 8 0.000000701 0.000000715 0.000000510 5 7 -0.000002256 0.000000660 0.000000999 6 7 -0.000002122 0.000001531 0.000001474 7 7 -0.000002597 0.000002134 0.000002349 8 7 0.000000233 -0.000000969 -0.000000604 9 7 -0.000000325 0.000001579 0.000001205 10 6 -0.000002535 0.000002262 0.000002334 11 6 -0.000002221 0.000001230 0.000001450 12 6 -0.000001380 -0.000000418 0.000000031 13 6 0.000000268 -0.000000046 -0.000000072 14 6 0.000000839 -0.000001225 -0.000001113 15 6 0.000002440 -0.000001010 -0.000001323 16 6 0.000000558 -0.000001671 -0.000001156 17 6 -0.000000381 -0.000002634 -0.000001700 18 6 0.000000029 -0.000001512 -0.000001285 19 6 -0.000000179 0.000000954 0.000000956 20 6 -0.000000200 -0.000000852 -0.000000615 21 6 -0.000001005 -0.000001286 -0.000000835 22 6 -0.000001147 -0.000000623 -0.000000186 23 6 -0.000000297 0.000000439 0.000000338 24 6 0.000000476 0.000000933 0.000000303 25 6 0.000000454 0.000000311 0.000000064 26 6 0.000000750 0.000000222 0.000000062 27 6 0.000001379 0.000001438 0.000000659 28 6 0.000001713 0.000001813 0.000000923 29 6 0.000001538 0.000001089 0.000000422 30 6 0.000000782 0.000000040 -0.000000280 31 6 0.000000385 -0.000000423 -0.000000269 32 1 -0.000003026 0.000002972 0.000002846 33 1 -0.000002107 0.000000908 0.000001105 34 1 0.000000562 0.000000523 0.000000127 35 1 0.000000395 -0.000001858 -0.000001486 36 1 -0.000000937 -0.000003304 -0.000002124 37 1 -0.000001617 -0.000002146 -0.000001106 38 1 -0.000001653 -0.000001050 -0.000000291 39 1 0.000001161 0.000001704 0.000000978 40 1 0.000001191 0.000000594 0.000000225 41 1 0.000001582 0.000002033 0.000001014 42 1 0.000001732 0.000001461 0.000000626 43 1 0.000000425 -0.000000529 -0.000000527 44 1 -0.000001801 -0.000000916 -0.000000289 45 1 -0.000001731 -0.000000696 -0.000000088 46 1 0.000002783 -0.000000292 -0.000000918 47 1 0.000002826 -0.000001795 -0.000001978 48 1 0.000002787 -0.000000773 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001412 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 0.000000056 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= 4.14D-11 DEPred=-8.15D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.67370294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.035306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972920 6.691896 2 9 0 -2.042506 10.785541 2.824359 3 9 0 2.437565 9.519138 0.032425 4 8 0 1.047526 8.397433 4.476822 5 7 0 1.088601 11.135389 5.110542 6 7 0 2.078620 10.843473 5.978910 7 7 0 2.756048 12.416628 4.498240 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815697 4.289726 11.927138 10 6 0 3.051706 11.639119 5.571751 11 6 0 1.512230 12.064741 4.232920 12 6 0 -0.149036 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201009 7.294507 8.052840 18 6 0 -0.885711 7.039723 7.759749 19 6 0 3.020127 4.760514 11.221750 20 6 0 0.115656 6.462884 8.663407 21 6 0 -0.086644 6.433766 10.050955 22 6 0 0.860691 5.874086 10.893466 23 6 0 2.039614 5.337475 10.355796 24 6 0 2.257452 5.370812 8.971695 25 6 0 1.301092 5.929634 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343380 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361941 10.624943 0.121471 30 6 0 -0.782146 10.938165 0.849584 31 6 0 -0.919451 10.450132 2.139851 32 1 0 4.009137 11.663312 6.073744 33 1 0 0.888012 12.447572 3.438003 34 1 0 0.883797 7.976156 5.342368 35 1 0 -2.247597 8.940678 4.114300 36 1 0 -2.738601 7.100018 8.970176 37 1 0 -0.983337 6.870305 10.480071 38 1 0 0.701981 5.856559 11.966864 39 1 0 3.172394 4.956708 8.560375 40 1 0 1.461704 5.952107 7.064896 41 1 0 1.964096 8.734181 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569456 11.556175 0.430744 44 1 0 -0.968716 11.062319 4.851973 45 1 0 -0.299212 10.072566 6.164121 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402612 3.892667 5.497204 2.810638 0.000000 6 N 5.873937 5.190205 6.102736 3.050005 1.348857 7 N 7.592632 5.337456 5.332953 4.367314 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323692 9 N 9.347558 12.624371 13.066376 8.946689 10.038233 10 C 7.160586 5.850449 5.962853 3.965367 2.078519 11 C 6.566301 4.031941 4.998050 3.704671 1.346617 12 C 4.052632 3.011241 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745306 3.807807 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234377 17 C 1.716066 6.288836 9.528505 4.955535 5.850728 18 C 2.542776 6.302968 8.769447 4.044551 5.262194 19 C 8.187576 11.508578 12.173120 7.912799 9.039727 20 C 3.981365 7.578754 9.445941 4.705141 5.949939 21 C 4.703011 8.659505 10.782490 6.017747 6.920559 22 C 6.077384 9.882380 11.564391 6.897500 7.821474 23 C 6.762400 10.152224 11.145252 6.701486 7.876097 24 C 6.290489 9.251955 9.856551 5.552319 7.035984 25 C 4.973134 7.936508 8.936843 4.422031 6.025535 26 C 5.250404 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067487 30 C 6.915759 2.347666 3.612191 4.791647 4.657720 31 C 5.583095 1.357314 4.071554 3.680218 3.650597 32 H 7.942110 6.924692 6.600368 4.689058 3.120255 33 H 6.760039 3.424447 4.751294 4.184281 2.135287 34 H 4.108078 4.774543 5.743735 0.976449 3.174341 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607932 6.017331 6.769673 37 H 4.429222 8.663765 11.308058 6.518858 7.163498 38 H 6.780964 10.743020 12.603871 7.916828 8.661678 39 H 7.116277 9.699089 9.699570 5.747091 7.376966 40 H 4.908821 7.322822 7.945543 3.584591 5.552037 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353747 2.558719 4.512693 5.761683 5.398411 44 H 4.128045 2.311027 6.100180 3.362675 2.074790 45 H 3.458509 3.834243 6.737502 2.732536 2.040991 46 H 4.225580 4.648896 5.545414 2.588091 5.124799 47 H 3.521836 4.385687 6.632688 3.925128 5.936079 48 H 4.644707 3.483509 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019448 11.061551 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746189 0.000000 11 C 2.204717 1.319584 5.592614 11.178453 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273620 4.331229 2.941166 9.944822 4.230189 14 C 4.587163 5.834325 2.469413 10.024800 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670914 6.373351 1.303110 8.881513 5.928006 17 C 5.933933 7.965156 2.304645 7.761420 7.254135 18 C 5.140735 7.267115 1.375899 6.858050 6.437782 19 C 8.085554 10.192713 6.473620 1.162818 8.901611 20 C 5.499937 7.730935 2.454549 5.391183 6.706127 21 C 6.380864 8.643389 3.723888 4.831691 7.550378 22 C 7.094435 9.343241 4.867315 3.508666 8.145969 23 C 7.033822 9.216216 5.076317 2.592560 7.976348 24 C 6.240093 8.360857 4.238349 3.511626 7.175105 25 C 5.423058 7.579028 2.857527 4.834713 6.499659 26 C 3.993690 4.247017 4.401535 11.272727 4.574386 27 C 4.331007 4.251177 5.169164 11.432372 4.625710 28 C 5.405816 4.795041 6.524593 12.744363 5.455670 29 C 6.107728 5.300754 7.194159 13.836082 6.161894 30 C 5.873920 5.293143 6.667718 13.713282 6.122795 31 C 4.886873 4.789405 5.334117 12.496528 5.381609 32 H 2.099530 2.149402 6.262753 9.416444 1.081321 33 H 3.232165 2.148167 6.087736 12.132073 3.144527 34 H 3.170851 4.892410 1.907554 8.095986 4.262599 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794612 8.857524 3.347899 7.720115 8.104344 37 H 6.739591 8.973683 4.064447 5.637740 7.944480 38 H 7.913282 10.150569 5.828676 3.485939 8.936257 39 H 6.520298 8.504392 4.881303 3.491962 7.321274 40 H 5.048307 7.074820 2.508210 5.652096 6.090952 41 H 4.104043 4.282638 4.916498 10.620899 4.393515 42 H 7.047735 6.010622 8.270984 14.835606 6.974906 43 H 6.678215 5.999574 7.427548 14.627653 6.913174 44 H 3.256400 3.979090 4.063101 10.900302 4.124873 45 H 2.506529 4.195760 2.736971 9.142542 3.746150 46 H 5.570236 6.812838 2.964502 9.588490 6.541280 47 H 6.602706 7.828140 3.475373 10.541073 7.667524 48 H 6.034205 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914666 2.552179 1.532915 0.000000 16 C 5.405356 2.952299 2.506307 1.501619 2.481513 17 C 7.150879 4.730084 4.783747 3.914677 4.694593 18 C 6.590861 4.327566 4.230882 3.663403 4.349265 19 C 10.221018 8.882979 8.861729 8.894289 9.233787 20 C 7.277392 5.294036 5.231031 4.918118 5.468129 21 C 8.253109 6.317521 6.466841 6.131350 6.768044 22 C 9.116556 7.394230 7.528693 7.325893 7.875905 23 C 9.111742 7.595110 7.563948 7.518565 7.907932 24 C 8.235292 6.768343 6.540723 6.572193 6.834904 25 C 7.275252 5.577296 5.290910 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426715 4.675318 31 C 3.591793 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809978 5.814142 34 H 4.282795 2.642695 1.921562 2.497050 3.079453 35 H 4.889800 2.751741 2.170915 1.093524 2.159505 36 H 8.072152 5.684333 5.842790 4.953398 5.700147 37 H 8.499230 6.460296 6.755592 6.299392 7.056410 38 H 9.950473 8.249564 8.489066 8.260850 8.862812 39 H 8.485702 7.238756 6.889365 7.048738 7.169121 40 H 6.736983 5.109284 4.582961 4.582311 4.738361 41 H 3.799889 3.793032 2.719514 3.876426 3.841880 42 H 5.330247 6.088012 5.429666 6.191296 6.119750 43 H 4.920567 5.047144 4.693797 5.099733 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955933 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590085 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451730 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530532 4.941940 3.759461 2.452933 2.423830 25 C 4.146677 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219639 6.713637 27 C 4.871667 7.220418 6.527385 10.446380 7.324444 28 C 6.132547 8.521000 7.886757 11.780869 8.709599 29 C 6.577331 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196116 7.934669 12.657112 9.049311 31 C 4.511314 6.823767 6.573833 11.418096 7.715334 32 H 6.709676 7.846604 6.941162 8.667683 6.993569 33 H 5.682925 7.575807 7.146217 11.145559 7.982348 34 H 2.442890 4.162610 3.138757 7.033590 3.729521 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678276 6.859638 42 H 7.645710 10.047732 9.610018 13.848984 10.578389 43 H 6.506570 8.755399 8.635981 13.553268 9.826391 44 H 3.375475 5.095145 4.964205 9.808041 6.071054 45 H 2.547177 3.860272 3.476802 8.050808 4.410029 46 H 2.756530 4.804560 4.176135 8.526359 5.058088 47 H 2.705174 4.535849 4.423699 9.433422 5.598723 48 H 3.435112 5.728541 5.400638 10.196867 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864575 6.662480 27 C 8.640946 9.537845 9.292105 8.082244 7.010790 28 C 10.027322 10.922802 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641018 10.465435 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036677 10.119144 9.086600 7.831770 32 H 7.742208 8.164409 7.888676 7.145774 6.668386 33 H 8.991493 9.939587 9.986767 9.087225 8.046038 34 H 5.048911 5.935816 5.782128 4.674052 3.489232 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595516 7.334656 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378626 43 H 10.999375 12.151555 12.255785 11.218368 9.964485 44 H 7.016479 8.170932 8.492111 7.731334 6.503129 45 H 5.328558 6.429566 6.742502 6.043633 4.859917 46 H 6.422597 7.400975 7.263567 6.095619 4.868588 47 H 6.813658 7.961504 8.092920 7.108685 5.797737 48 H 7.822454 8.914987 8.895382 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547458 5.460640 6.260306 7.057606 7.125593 33 H 3.000160 3.427917 3.797834 3.820747 3.430400 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272183 8.295801 9.591878 10.016888 9.192557 37 H 8.274261 9.082169 10.454835 11.099895 10.456301 38 H 9.984003 10.556221 11.941818 12.773662 12.313378 39 H 8.093607 8.125634 9.411450 10.547162 10.529601 40 H 5.852834 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956230 4.883200 4.933517 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265414 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421706 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430393 4.888536 4.860060 0.000000 35 H 2.817955 7.099216 4.752654 3.499154 0.000000 36 H 7.822143 8.645516 8.506092 5.200997 5.216192 37 H 9.076261 8.204476 9.175978 5.577192 6.812330 38 H 10.968142 8.909800 10.780424 6.957707 8.937257 39 H 9.388505 7.201528 9.357891 4.970946 8.063243 40 H 7.082245 6.331640 7.461537 2.719899 5.603257 41 H 3.370755 5.081271 3.987884 3.169895 4.529554 42 H 3.392128 7.823615 4.583121 6.932386 6.068621 43 H 2.137027 7.935718 3.984638 6.554314 4.568290 44 H 2.780792 5.160712 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543565 3.046168 46 H 4.263642 7.273946 6.122472 2.643119 3.063190 47 H 4.440392 8.506652 6.753646 3.897120 2.522328 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745219 10.012456 7.276040 5.403245 42 H 11.085200 12.184457 13.844612 11.523564 9.463383 43 H 9.702893 11.103597 13.066259 11.494737 9.198124 44 H 5.982635 7.017740 8.972895 8.257089 6.076038 45 H 4.760316 5.417557 7.242164 6.630692 4.570602 46 H 5.820741 6.868737 8.433144 6.315160 3.972589 47 H 5.435611 7.015763 8.903288 7.513980 5.114636 48 H 6.733549 8.114913 9.912822 8.025283 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937288 6.025597 4.930400 4.837825 48 H 3.563347 5.200212 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921859511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378119678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3026 2454. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000133 -0.000003093 -0.000002080 2 9 -0.000000217 -0.000001470 -0.000001044 3 9 0.000002490 0.000002862 0.000001432 4 8 0.000000707 0.000000893 0.000000287 5 7 -0.000001707 0.000000743 0.000000980 6 7 -0.000002387 0.000001156 0.000001595 7 7 -0.000002791 0.000002324 0.000002164 8 7 0.000000457 -0.000000880 -0.000000854 9 7 -0.000000344 0.000001578 0.000001209 10 6 -0.000002813 0.000002255 0.000002210 11 6 -0.000002230 0.000001266 0.000001415 12 6 -0.000001382 -0.000000243 0.000000164 13 6 0.000000161 -0.000000149 -0.000000152 14 6 0.000000845 -0.000001194 -0.000001057 15 6 0.000002381 -0.000001005 -0.000001312 16 6 0.000000207 -0.000001576 -0.000001360 17 6 -0.000000656 -0.000002723 -0.000001795 18 6 -0.000000279 -0.000001466 -0.000000868 19 6 -0.000000360 0.000001119 0.000000763 20 6 -0.000000213 -0.000000851 -0.000000475 21 6 -0.000000992 -0.000001312 -0.000000571 22 6 -0.000000989 -0.000000723 -0.000000257 23 6 -0.000000264 0.000000406 0.000000366 24 6 0.000000612 0.000000832 0.000000640 25 6 0.000000635 0.000000213 0.000000034 26 6 0.000000535 0.000000444 0.000000073 27 6 0.000001419 0.000001396 0.000000705 28 6 0.000001770 0.000001848 0.000000751 29 6 0.000001300 0.000001181 0.000000507 30 6 0.000000730 -0.000000026 -0.000000033 31 6 0.000000342 -0.000000259 -0.000000496 32 1 -0.000002965 0.000002928 0.000002867 33 1 -0.000002039 0.000000851 0.000001191 34 1 0.000000493 0.000000425 0.000000324 35 1 0.000000523 -0.000001905 -0.000001436 36 1 -0.000000886 -0.000003298 -0.000002170 37 1 -0.000001621 -0.000002144 -0.000001151 38 1 -0.000001668 -0.000001038 -0.000000363 39 1 0.000001116 0.000001756 0.000000957 40 1 0.000001207 0.000000628 0.000000052 41 1 0.000001677 0.000001926 0.000001040 42 1 0.000001761 0.000001453 0.000000611 43 1 0.000000541 -0.000000588 -0.000000493 44 1 -0.000001721 -0.000001017 -0.000000220 45 1 -0.000001705 -0.000000662 -0.000000027 46 1 0.000002829 -0.000000327 -0.000000904 47 1 0.000002849 -0.000001774 -0.000001979 48 1 0.000002775 -0.000000757 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 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 0.000000058 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= -4.27D-11 DEPred=-9.04D-12 R= 4.73D+00 Trust test= 4.73D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.90572528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.931680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135374 5.110539 6 7 0 2.078649 10.843445 5.978888 7 7 0 2.756054 12.416621 4.498228 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927159 10 6 0 3.051728 11.639097 5.571724 11 6 0 1.512232 12.064738 4.232923 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201023 7.294469 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760551 11.221766 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086657 6.433756 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337498 10.355806 24 6 0 2.257462 5.370841 8.971708 25 6 0 1.301099 5.929650 8.137434 26 6 0 0.045828 9.650212 2.755027 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009167 11.663283 6.073702 33 1 0 0.888001 12.447578 3.438020 34 1 0 0.883795 7.976142 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099964 8.970158 37 1 0 -0.983359 6.870281 10.480065 38 1 0 0.701964 5.856557 11.966867 39 1 0 3.172413 4.956753 8.560392 40 1 0 1.461719 5.952129 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569448 11.556203 0.430763 44 1 0 -0.968703 11.062310 4.851993 45 1 0 -0.299187 10.072549 6.164129 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892659 5.497196 2.810642 0.000000 6 N 5.873979 5.190198 6.102712 3.050002 1.348857 7 N 7.592664 5.337439 5.332945 4.367327 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624358 13.066383 8.946687 10.038205 10 C 7.160627 5.850435 5.962829 3.965371 2.078518 11 C 6.566328 4.031924 4.998054 3.704685 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955544 5.850755 18 C 2.542776 6.302968 8.769452 4.044556 5.262201 19 C 8.187575 11.508566 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445947 4.705144 5.949935 21 C 4.703010 8.659500 10.782499 6.017755 6.920562 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145259 6.701486 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936502 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657709 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942154 6.924679 6.600335 4.689060 3.120254 33 H 6.760056 3.424427 4.751316 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174340 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769706 37 H 4.429220 8.663762 11.308068 6.518869 7.163512 38 H 6.780964 10.743012 12.603882 7.916836 8.661677 39 H 7.116278 9.699080 9.699572 5.747081 7.376927 40 H 4.908823 7.322817 7.945543 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030359 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128066 2.311031 6.100186 3.362675 2.074789 45 H 3.458549 3.834250 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385689 6.632689 3.925126 5.936079 48 H 4.644692 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019418 11.061533 7.619273 0.000000 10 C 1.321260 1.358072 5.647906 9.746167 0.000000 11 C 2.204717 1.319584 5.592611 11.178431 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460160 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692419 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933974 7.965188 2.304646 7.761420 7.254175 18 C 5.140752 7.267130 1.375900 6.858050 6.437802 19 C 8.085528 10.192698 6.473621 1.162818 8.901594 20 C 5.499941 7.730942 2.454550 5.391183 6.706137 21 C 6.380880 8.643405 3.723888 4.831690 7.550400 22 C 7.094439 9.343248 4.867315 3.508665 8.145980 23 C 7.033804 9.216208 5.076318 2.592560 7.976338 24 C 6.240060 8.360839 4.238350 3.511626 7.175081 25 C 5.423033 7.579017 2.857529 4.834713 6.499643 26 C 3.993676 4.247011 4.401534 11.272723 4.574373 27 C 4.330988 4.251174 5.169165 11.432374 4.625693 28 C 5.405794 4.795030 6.524594 12.744365 5.455647 29 C 6.107706 5.300733 7.194160 13.836081 6.161867 30 C 5.873902 5.293120 6.667718 13.713276 6.122771 31 C 4.886860 4.789388 5.334115 12.496521 5.381592 32 H 2.099530 2.149402 6.262758 9.416423 1.081321 33 H 3.232166 2.148167 6.087731 12.132053 3.144527 34 H 3.170846 4.892419 1.907554 8.095984 4.262602 35 H 5.080705 6.104592 3.318465 10.928645 6.122772 36 H 6.794660 8.857563 3.347899 7.720115 8.104394 37 H 6.739623 8.973710 4.064446 5.637740 7.944517 38 H 7.913294 10.150581 5.828675 3.485938 8.936276 39 H 6.520248 8.504361 4.881305 3.491963 7.321231 40 H 5.048268 7.074799 2.508214 5.652096 6.090922 41 H 4.104026 4.282645 4.916500 10.620904 4.393504 42 H 7.047712 6.010599 8.270986 14.835606 6.974877 43 H 6.678198 5.999547 7.427547 14.627644 6.913148 44 H 3.256401 3.979086 4.063083 10.900265 4.124872 45 H 2.506531 4.195759 2.736954 9.142502 3.746152 46 H 5.570233 6.812845 2.964518 9.588522 6.541282 47 H 6.602707 7.828142 3.475387 10.541103 7.667526 48 H 6.034199 6.809735 4.161731 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.221000 8.882950 8.861722 8.894292 9.233810 20 C 7.277392 5.294023 5.231029 4.918120 5.468141 21 C 8.253114 6.317513 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875919 23 C 9.111728 7.595085 7.563942 7.518568 7.907952 24 C 8.235272 6.768313 6.540715 6.572197 6.834929 25 C 7.275238 5.577271 5.290903 5.211971 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705520 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240303 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282803 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700137 37 H 8.499243 6.460297 6.755596 6.299391 7.056413 38 H 9.950474 8.249551 8.489066 8.260851 8.862824 39 H 8.485673 7.238720 6.889353 7.048743 7.169150 40 H 6.736962 5.109254 4.582951 4.582317 4.738388 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119751 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423831 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709691 7.846651 6.941187 8.667668 6.993585 33 H 5.682926 7.575820 7.146219 11.145540 7.982343 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672937 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151274 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095153 4.964195 9.808006 6.071035 45 H 2.547184 3.860296 3.476799 8.050770 4.410010 46 H 2.756531 4.804554 4.176143 8.526390 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598737 48 H 3.435112 5.728534 5.400643 10.196890 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922808 10.652763 9.422823 8.377763 29 C 10.787118 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742239 8.164429 7.888670 7.145750 6.668371 33 H 8.991491 9.939580 9.986753 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385672 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016461 8.170908 8.492080 7.731301 6.503101 45 H 5.328545 6.429544 6.742468 6.043593 4.859883 46 H 6.422612 7.400995 7.263594 6.095652 4.868617 47 H 6.813667 7.961520 8.092944 7.108716 5.797764 48 H 7.822463 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057574 7.125566 33 H 3.000166 3.427936 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274265 9.082177 10.454842 11.099899 10.456302 38 H 9.984004 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852829 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012125 5.443943 48 H 2.666549 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888539 4.860069 0.000000 35 H 2.817956 7.099216 4.752644 3.499155 0.000000 36 H 7.822151 8.645574 8.506109 5.201007 5.216192 37 H 9.076261 8.204524 9.175981 5.577203 6.812324 38 H 10.968139 8.909829 10.780418 6.957714 8.937253 39 H 9.388498 7.201481 9.357868 4.970936 8.063245 40 H 7.082242 6.331608 7.461522 2.719886 5.603261 41 H 3.370755 5.081254 3.987909 3.169895 4.529554 42 H 3.392128 7.823580 4.583123 6.932386 6.068623 43 H 2.137027 7.935690 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805502 2.543554 3.046175 46 H 4.263643 7.273947 6.122480 2.643127 3.063190 47 H 4.440394 8.506654 6.753646 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276037 5.403241 42 H 11.085207 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066254 11.494732 9.198122 44 H 5.982647 7.017729 8.972873 8.257052 6.076009 45 H 4.760345 5.417556 7.242146 6.630645 4.570563 46 H 5.820733 6.868746 8.433163 6.315197 3.972622 47 H 5.435593 7.015763 8.903300 7.514018 5.114671 48 H 6.733540 8.114916 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920560075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376820281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000404 -0.000002993 -0.000002161 2 9 -0.000000383 -0.000001430 -0.000000883 3 9 0.000002356 0.000002911 0.000001498 4 8 0.000000687 0.000000717 0.000000526 5 7 -0.000002224 0.000000692 0.000000986 6 7 -0.000002141 0.000001561 0.000001448 7 7 -0.000002614 0.000002138 0.000002320 8 7 0.000000263 -0.000000954 -0.000000720 9 7 -0.000000300 0.000001565 0.000001228 10 6 -0.000002526 0.000002231 0.000002374 11 6 -0.000002242 0.000001201 0.000001482 12 6 -0.000001355 -0.000000423 0.000000033 13 6 0.000000253 -0.000000050 -0.000000104 14 6 0.000000819 -0.000001228 -0.000001075 15 6 0.000002437 -0.000001008 -0.000001323 16 6 0.000000500 -0.000001665 -0.000001135 17 6 -0.000000453 -0.000002587 -0.000001746 18 6 0.000000033 -0.000001535 -0.000001229 19 6 -0.000000517 0.000001151 0.000000661 20 6 -0.000000152 -0.000000854 -0.000000619 21 6 -0.000000983 -0.000001315 -0.000000722 22 6 -0.000000899 -0.000000736 -0.000000277 23 6 -0.000000187 0.000000378 0.000000409 24 6 0.000000443 0.000000919 0.000000579 25 6 0.000000584 0.000000247 0.000000072 26 6 0.000000832 0.000000203 0.000000012 27 6 0.000001320 0.000001462 0.000000681 28 6 0.000001745 0.000001758 0.000001003 29 6 0.000001579 0.000001086 0.000000381 30 6 0.000000728 0.000000063 -0.000000270 31 6 0.000000405 -0.000000473 -0.000000184 32 1 -0.000003019 0.000002979 0.000002847 33 1 -0.000002097 0.000000910 0.000001110 34 1 0.000000569 0.000000541 0.000000107 35 1 0.000000410 -0.000001877 -0.000001482 36 1 -0.000000946 -0.000003311 -0.000002082 37 1 -0.000001648 -0.000002130 -0.000001119 38 1 -0.000001682 -0.000001029 -0.000000352 39 1 0.000001081 0.000001742 0.000000968 40 1 0.000001166 0.000000602 0.000000217 41 1 0.000001560 0.000002058 0.000000995 42 1 0.000001731 0.000001472 0.000000603 43 1 0.000000409 -0.000000516 -0.000000540 44 1 -0.000001802 -0.000000916 -0.000000290 45 1 -0.000001735 -0.000000694 -0.000000094 46 1 0.000002769 -0.000000286 -0.000000924 47 1 0.000002838 -0.000001791 -0.000001983 48 1 0.000002788 -0.000000782 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001412 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 0.000000063 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= 5.46D-11 DEPred=-9.93D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.65286485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.204776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972924 6.691898 2 9 0 -2.042506 10.785539 2.824358 3 9 0 2.437566 9.519138 0.032426 4 8 0 1.047526 8.397435 4.476823 5 7 0 1.088599 11.135390 5.110543 6 7 0 2.078618 10.843475 5.978912 7 7 0 2.756047 12.416629 4.498241 8 7 0 -0.525809 7.362371 6.471546 9 7 0 3.815696 4.289722 11.927136 10 6 0 3.051704 11.639121 5.571753 11 6 0 1.512229 12.064742 4.232920 12 6 0 -0.149037 10.399706 5.133790 13 6 0 -0.089735 9.166110 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367138 7.088602 3.437489 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201007 7.294511 8.052841 18 6 0 -0.885710 7.039724 7.759750 19 6 0 3.020127 4.760511 11.221748 20 6 0 0.115656 6.462884 8.663407 21 6 0 -0.086642 6.433768 10.050955 22 6 0 0.860693 5.874087 10.893466 23 6 0 2.039614 5.337473 10.355794 24 6 0 2.257450 5.370807 8.971694 25 6 0 1.301091 5.929631 8.137426 26 6 0 0.045828 9.650211 2.755024 27 6 0 1.187295 9.343380 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782146 10.938164 0.849583 31 6 0 -0.919451 10.450131 2.139850 32 1 0 4.009134 11.663316 6.073747 33 1 0 0.888012 12.447571 3.438001 34 1 0 0.883796 7.976156 5.342369 35 1 0 -2.247597 8.940677 4.114299 36 1 0 -2.738599 7.100024 8.970179 37 1 0 -0.983333 6.870309 10.480071 38 1 0 0.701984 5.856561 11.966864 39 1 0 3.172391 4.956702 8.560373 40 1 0 1.461702 5.952102 7.064895 41 1 0 1.964097 8.734182 2.460255 42 1 0 0.507702 10.988507 -0.889988 43 1 0 -1.569457 11.556172 0.430743 44 1 0 -0.968718 11.062319 4.851971 45 1 0 -0.299214 10.072568 6.164121 46 1 0 -0.480887 6.483537 3.640664 47 1 0 -2.257130 6.472959 3.592365 48 1 0 -1.339855 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402608 3.892667 5.497204 2.810638 0.000000 6 N 5.873932 5.190205 6.102738 3.050006 1.348857 7 N 7.592628 5.337458 5.332952 4.367313 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323692 9 N 9.347557 12.624371 13.066375 8.946688 10.038235 10 C 7.160582 5.850450 5.962854 3.965366 2.078519 11 C 6.566298 4.031942 4.998049 3.704670 1.346617 12 C 4.052629 3.011241 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901581 2.439510 3.829681 15 C 3.745308 3.807807 5.654886 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234376 17 C 1.716066 6.288834 9.528504 4.955534 5.850725 18 C 2.542776 6.302968 8.769446 4.044550 5.262193 19 C 8.187575 11.508578 12.173119 7.912798 9.039729 20 C 3.981365 7.578754 9.445940 4.705141 5.949939 21 C 4.703011 8.659505 10.782488 6.017746 6.920558 22 C 6.077384 9.882380 11.564390 6.897499 7.821474 23 C 6.762400 10.152225 11.145251 6.701485 7.876099 24 C 6.290489 9.251956 9.856551 5.552320 7.035987 25 C 4.973134 7.936509 8.936843 4.422032 6.025538 26 C 5.250403 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067487 30 C 6.915758 2.347666 3.612191 4.791646 4.657721 31 C 5.583094 1.357314 4.071554 3.680218 3.650598 32 H 7.942105 6.924693 6.600370 4.689058 3.120255 33 H 6.760036 3.424448 4.751292 4.184280 2.135287 34 H 4.108077 4.774543 5.743734 0.976449 3.174342 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199908 10.607932 6.017330 6.769669 37 H 4.429222 8.663765 11.308056 6.518856 7.163495 38 H 6.780964 10.743019 12.603869 7.916827 8.661677 39 H 7.116277 9.699091 9.699570 5.747092 7.376971 40 H 4.908821 7.322823 7.945544 3.584593 5.552042 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353746 2.558719 4.512693 5.761683 5.398411 44 H 4.128042 2.311027 6.100180 3.362675 2.074790 45 H 3.458505 3.834242 6.737502 2.732536 2.040991 46 H 4.225582 4.648896 5.545415 2.588091 5.124799 47 H 3.521839 4.385687 6.632688 3.925128 5.936079 48 H 4.644709 3.483509 4.930927 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019450 11.061553 7.619271 0.000000 10 C 1.321260 1.358072 5.647904 9.746191 0.000000 11 C 2.204717 1.319584 5.592614 11.178454 2.084132 12 C 2.423553 3.593246 3.340202 9.959947 3.460160 13 C 3.273621 4.331229 2.941167 9.944822 4.230189 14 C 4.587163 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160425 10.332937 6.692419 16 C 4.670913 6.373351 1.303110 8.881512 5.928005 17 C 5.933929 7.965153 2.304645 7.761420 7.254131 18 C 5.140734 7.267114 1.375899 6.858049 6.437780 19 C 8.085556 10.192714 6.473620 1.162818 8.901613 20 C 5.499937 7.730935 2.454549 5.391183 6.706127 21 C 6.380862 8.643387 3.723888 4.831690 7.550376 22 C 7.094434 9.343239 4.867315 3.508665 8.145967 23 C 7.033824 9.216217 5.076317 2.592559 7.976349 24 C 6.240098 8.360860 4.238349 3.511625 7.175110 25 C 5.423062 7.579031 2.857527 4.834712 6.499662 26 C 3.993691 4.247018 4.401535 11.272727 4.574387 27 C 4.331008 4.251177 5.169163 11.432371 4.625711 28 C 5.405817 4.795041 6.524592 12.744362 5.455671 29 C 6.107729 5.300754 7.194159 13.836082 6.161895 30 C 5.873921 5.293144 6.667718 13.713282 6.122796 31 C 4.886874 4.789406 5.334117 12.496528 5.381610 32 H 2.099530 2.149402 6.262753 9.416446 1.081321 33 H 3.232165 2.148167 6.087737 12.132075 3.144527 34 H 3.170852 4.892409 1.907553 8.095986 4.262599 35 H 5.080704 6.104597 3.318466 10.928647 6.122774 36 H 6.794607 8.857519 3.347899 7.720115 8.104339 37 H 6.739586 8.973679 4.064447 5.637740 7.944475 38 H 7.913280 10.150566 5.828675 3.485938 8.936254 39 H 6.520305 8.504397 4.881303 3.491962 7.321280 40 H 5.048314 7.074825 2.508210 5.652095 6.090958 41 H 4.104044 4.282637 4.916497 10.620898 4.393515 42 H 7.047737 6.010623 8.270984 14.835605 6.974907 43 H 6.678216 5.999576 7.427548 14.627653 6.913175 44 H 3.256400 3.979090 4.063103 10.900304 4.124873 45 H 2.506528 4.195760 2.736973 9.142545 3.746150 46 H 5.570236 6.812838 2.964500 9.588486 6.541281 47 H 6.602706 7.828140 3.475372 10.541069 7.667524 48 H 6.034205 6.809736 4.161719 11.278790 6.882264 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914666 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150876 4.730082 4.783746 3.914677 4.694594 18 C 6.590861 4.327566 4.230881 3.663403 4.349264 19 C 10.221020 8.882980 8.861729 8.894289 9.233784 20 C 7.277393 5.294037 5.231031 4.918118 5.468128 21 C 8.253108 6.317521 6.466841 6.131350 6.768043 22 C 9.116555 7.394230 7.528693 7.325893 7.875904 23 C 9.111743 7.595112 7.563949 7.518565 7.907930 24 C 8.235295 6.768346 6.540724 6.572192 6.834902 25 C 7.275255 5.577299 5.290911 5.211966 5.527392 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786863 4.705520 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240319 4.364080 3.843954 4.426714 4.675318 31 C 3.591794 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809978 5.814142 34 H 4.282795 2.642696 1.921562 2.497050 3.079452 35 H 4.889800 2.751741 2.170915 1.093524 2.159505 36 H 8.072149 5.684330 5.842789 4.953398 5.700148 37 H 8.499227 6.460295 6.755591 6.299392 7.056410 38 H 9.950472 8.249563 8.489065 8.260850 8.862811 39 H 8.485706 7.238760 6.889366 7.048738 7.169118 40 H 6.736987 5.109288 4.582963 4.582311 4.738358 41 H 3.799888 3.793032 2.719514 3.876426 3.841880 42 H 5.330247 6.088012 5.429666 6.191296 6.119750 43 H 4.920568 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955932 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612364 5.695244 0.000000 20 C 3.590085 2.536006 1.466996 4.228371 0.000000 21 C 4.717330 3.033789 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315293 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941940 3.759461 2.452932 2.423830 25 C 4.146677 3.759620 2.481339 3.719538 1.402237 26 C 3.850713 6.218075 5.720986 10.219639 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324443 28 C 6.132547 8.520999 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511314 6.823766 6.573833 11.418096 7.715334 32 H 6.709675 7.846600 6.941160 8.667685 6.993568 33 H 5.682925 7.575804 7.146216 11.145560 7.982348 34 H 2.442889 4.162609 3.138756 7.033589 3.729521 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120236 6.251178 9.678275 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506570 8.755398 8.635980 13.553268 9.826391 44 H 3.375475 5.095143 4.964205 9.808043 6.071055 45 H 2.547177 3.860269 3.476802 8.050811 4.410030 46 H 2.756530 4.804561 4.176134 8.526356 5.058086 47 H 2.705174 4.535851 4.423698 9.433419 5.598721 48 H 3.435112 5.728542 5.400637 10.196864 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082244 7.010790 28 C 10.027321 10.922801 10.652759 9.422822 8.377762 29 C 10.787114 11.783686 11.641018 10.465435 9.337210 30 C 10.268328 11.367646 11.388508 10.305498 9.085039 31 C 8.911247 10.036676 10.119144 9.086601 7.831771 32 H 7.742205 8.164407 7.888677 7.145779 6.668389 33 H 8.991492 9.939587 9.986768 9.087227 8.046041 34 H 5.048910 5.935815 5.782127 4.674053 3.489233 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973109 8.595515 7.334656 6.366738 42 H 11.866049 12.850356 12.678665 11.483594 10.378626 43 H 10.999375 12.151555 12.255785 11.218369 9.964486 44 H 7.016479 8.170933 8.492113 7.731338 6.503132 45 H 5.328558 6.429566 6.742504 6.043637 4.859921 46 H 6.422596 7.400973 7.263564 6.095616 4.868585 47 H 6.813658 7.961503 8.092917 7.108681 5.797734 48 H 7.822453 8.914985 8.895380 7.770266 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547459 5.460641 6.260308 7.057608 7.125595 33 H 3.000159 3.427916 3.797832 3.820746 3.430400 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272182 8.295801 9.591878 10.016887 9.192557 37 H 8.274260 9.082167 10.454833 11.099893 10.456300 38 H 9.984002 10.556219 11.941816 12.773661 12.313377 39 H 8.093608 8.125635 9.411451 10.547162 10.529602 40 H 5.852836 6.089161 7.434674 8.441329 8.278029 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956230 4.883200 4.933517 4.008657 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421707 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430393 4.888537 4.860060 0.000000 35 H 2.817955 7.099217 4.752654 3.499154 0.000000 36 H 7.822142 8.645510 8.506089 5.200996 5.216192 37 H 9.076260 8.204470 9.175976 5.577191 6.812330 38 H 10.968142 8.909796 10.780423 6.957706 8.937258 39 H 9.388506 7.201536 9.357895 4.970947 8.063243 40 H 7.082247 6.331646 7.461541 2.719902 5.603257 41 H 3.370755 5.081272 3.987882 3.169894 4.529554 42 H 3.392128 7.823618 4.583120 6.932385 6.068621 43 H 2.137027 7.935720 3.984639 6.554314 4.568290 44 H 2.780792 5.160712 2.713979 3.632726 2.584774 45 H 4.089255 4.593529 3.805506 2.543566 3.046168 46 H 4.263642 7.273946 6.122471 2.643118 3.063190 47 H 4.440392 8.506652 6.753646 3.897119 2.522328 48 H 3.087821 7.768084 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745217 10.012454 7.276041 5.403247 42 H 11.085199 12.184456 13.844610 11.523565 9.463384 43 H 9.702892 11.103597 13.066258 11.494738 9.198125 44 H 5.982633 7.017740 8.972896 8.257093 6.076042 45 H 4.760313 5.417555 7.242164 6.630697 4.570607 46 H 5.820743 6.868736 8.433142 6.315156 3.972585 47 H 5.435614 7.015764 8.903287 7.513975 5.114632 48 H 6.733551 8.114913 9.912821 8.025280 5.639137 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929195 4.489102 0.000000 45 H 4.542298 7.158946 6.056915 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920728 6.937288 6.025597 4.930400 4.837824 48 H 3.563347 5.200212 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922589070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378849220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2753 380. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000146 -0.000003099 -0.000002055 2 9 -0.000000247 -0.000001460 -0.000001030 3 9 0.000002485 0.000002861 0.000001440 4 8 0.000000713 0.000000890 0.000000275 5 7 -0.000001730 0.000000693 0.000001004 6 7 -0.000002364 0.000001139 0.000001613 7 7 -0.000002756 0.000002322 0.000002203 8 7 0.000000496 -0.000000913 -0.000000769 9 7 -0.000000338 0.000001571 0.000001217 10 6 -0.000002838 0.000002281 0.000002167 11 6 -0.000002200 0.000001294 0.000001393 12 6 -0.000001399 -0.000000244 0.000000170 13 6 0.000000188 -0.000000156 -0.000000131 14 6 0.000000871 -0.000001193 -0.000001081 15 6 0.000002386 -0.000001008 -0.000001315 16 6 0.000000188 -0.000001571 -0.000001357 17 6 -0.000000591 -0.000002751 -0.000001806 18 6 -0.000000332 -0.000001449 -0.000000845 19 6 -0.000000186 0.000001023 0.000000912 20 6 -0.000000248 -0.000000837 -0.000000500 21 6 -0.000001028 -0.000001286 -0.000000609 22 6 -0.000001128 -0.000000657 -0.000000210 23 6 -0.000000294 0.000000417 0.000000373 24 6 0.000000630 0.000000842 0.000000482 25 6 0.000000569 0.000000249 -0.000000012 26 6 0.000000503 0.000000440 0.000000124 27 6 0.000001463 0.000001387 0.000000671 28 6 0.000001739 0.000001888 0.000000697 29 6 0.000001291 0.000001174 0.000000537 30 6 0.000000775 -0.000000031 -0.000000075 31 6 0.000000333 -0.000000232 -0.000000550 32 1 -0.000002986 0.000002921 0.000002856 33 1 -0.000002055 0.000000853 0.000001173 34 1 0.000000484 0.000000425 0.000000330 35 1 0.000000503 -0.000001885 -0.000001445 36 1 -0.000000868 -0.000003292 -0.000002204 37 1 -0.000001604 -0.000002155 -0.000001160 38 1 -0.000001665 -0.000001044 -0.000000331 39 1 0.000001163 0.000001735 0.000000944 40 1 0.000001211 0.000000627 0.000000062 41 1 0.000001694 0.000001907 0.000001053 42 1 0.000001755 0.000001444 0.000000637 43 1 0.000000549 -0.000000596 -0.000000484 44 1 -0.000001729 -0.000001011 -0.000000222 45 1 -0.000001705 -0.000000663 -0.000000017 46 1 0.000002837 -0.000000328 -0.000000897 47 1 0.000002837 -0.000001776 -0.000001974 48 1 0.000002774 -0.000000749 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001413 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 0.000000064 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -4.14D-11 DEPred=-1.20D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.84864346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00001 -0.00001 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.265916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972880 6.691882 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110539 6 7 0 2.078649 10.843445 5.978888 7 7 0 2.756054 12.416621 4.498228 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289775 11.927159 10 6 0 3.051729 11.639097 5.571723 11 6 0 1.512232 12.064738 4.232923 12 6 0 -0.149021 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367156 7.088610 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201023 7.294468 8.052827 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020132 4.760552 11.221766 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086657 6.433756 10.050954 22 6 0 0.860681 5.874090 10.893471 23 6 0 2.039615 5.337498 10.355807 24 6 0 2.257462 5.370841 8.971708 25 6 0 1.301099 5.929650 8.137434 26 6 0 0.045828 9.650212 2.755027 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121479 30 6 0 -0.782142 10.938186 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009168 11.663283 6.073701 33 1 0 0.888001 12.447578 3.438020 34 1 0 0.883795 7.976142 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738619 7.099962 8.970157 37 1 0 -0.983359 6.870282 10.480065 38 1 0 0.701964 5.856557 11.966867 39 1 0 3.172413 4.956753 8.560392 40 1 0 1.461719 5.952129 7.064905 41 1 0 1.964087 8.734168 2.460244 42 1 0 0.507701 10.988530 -0.889977 43 1 0 -1.569448 11.556204 0.430764 44 1 0 -0.968703 11.062310 4.851993 45 1 0 -0.299187 10.072548 6.164129 46 1 0 -0.480908 6.483537 3.640646 47 1 0 -2.257152 6.472972 3.592357 48 1 0 -1.339876 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402646 3.892659 5.497195 2.810642 0.000000 6 N 5.873980 5.190198 6.102712 3.050002 1.348857 7 N 7.592665 5.337438 5.332945 4.367328 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624358 13.066383 8.946687 10.038204 10 C 7.160628 5.850435 5.962829 3.965371 2.078518 11 C 6.566329 4.031924 4.998053 3.704685 1.346617 12 C 4.052660 3.011243 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955544 5.850756 18 C 2.542776 6.302969 8.769452 4.044556 5.262201 19 C 8.187575 11.508566 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705145 5.949935 21 C 4.703010 8.659500 10.782499 6.017755 6.920562 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145259 6.701486 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035954 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250413 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578212 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939727 5.067475 30 C 6.915768 2.347666 3.612191 4.791646 4.657708 31 C 5.583106 1.357314 4.071554 3.680218 3.650588 32 H 7.942156 6.924679 6.600334 4.689060 3.120254 33 H 6.760056 3.424426 4.751316 4.184299 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174340 35 H 2.853263 2.260429 6.240758 3.359221 4.115756 36 H 2.453349 7.199920 10.607939 6.017341 6.769707 37 H 4.429220 8.663761 11.308068 6.518869 7.163512 38 H 6.780964 10.743011 12.603882 7.916836 8.661676 39 H 7.116278 9.699080 9.699572 5.747081 7.376926 40 H 4.908822 7.322818 7.945544 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128066 2.311031 6.100186 3.362675 2.074789 45 H 3.458550 3.834250 6.737498 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385689 6.632689 3.925126 5.936079 48 H 4.644692 3.483509 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019417 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647906 9.746166 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340187 9.959914 3.460159 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694832 6.820099 3.160439 10.332965 6.692419 16 C 4.670926 6.373361 1.303110 8.881514 5.928019 17 C 5.933975 7.965189 2.304646 7.761420 7.254177 18 C 5.140753 7.267131 1.375900 6.858050 6.437803 19 C 8.085527 10.192698 6.473621 1.162818 8.901593 20 C 5.499941 7.730942 2.454549 5.391183 6.706137 21 C 6.380880 8.643405 3.723888 4.831690 7.550400 22 C 7.094439 9.343248 4.867315 3.508665 8.145980 23 C 7.033803 9.216208 5.076318 2.592560 7.976338 24 C 6.240059 8.360839 4.238350 3.511626 7.175081 25 C 5.423033 7.579017 2.857529 4.834713 6.499643 26 C 3.993676 4.247011 4.401534 11.272723 4.574373 27 C 4.330988 4.251174 5.169165 11.432374 4.625693 28 C 5.405793 4.795029 6.524595 12.744365 5.455646 29 C 6.107705 5.300733 7.194160 13.836081 6.161867 30 C 5.873902 5.293119 6.667718 13.713276 6.122770 31 C 4.886859 4.789388 5.334115 12.496520 5.381591 32 H 2.099530 2.149402 6.262758 9.416423 1.081321 33 H 3.232166 2.148167 6.087730 12.132052 3.144527 34 H 3.170846 4.892419 1.907554 8.095984 4.262603 35 H 5.080705 6.104592 3.318465 10.928645 6.122772 36 H 6.794662 8.857564 3.347899 7.720114 8.104395 37 H 6.739623 8.973710 4.064446 5.637740 7.944517 38 H 7.913293 10.150581 5.828675 3.485938 8.936276 39 H 6.520247 8.504361 4.881305 3.491963 7.321231 40 H 5.048268 7.074800 2.508214 5.652096 6.090922 41 H 4.104025 4.282645 4.916500 10.620904 4.393504 42 H 7.047711 6.010599 8.270986 14.835606 6.974876 43 H 6.678197 5.999546 7.427547 14.627644 6.913148 44 H 3.256401 3.979086 4.063083 10.900264 4.124872 45 H 2.506531 4.195759 2.736953 9.142501 3.746152 46 H 5.570233 6.812845 2.964519 9.588523 6.541283 47 H 6.602707 7.828142 3.475387 10.541104 7.667526 48 H 6.034199 6.809735 4.161731 11.278819 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150903 4.730101 4.783756 3.914677 4.694586 18 C 6.590870 4.327564 4.230884 3.663405 4.349270 19 C 10.220999 8.882949 8.861722 8.894292 9.233811 20 C 7.277392 5.294023 5.231029 4.918121 5.468142 21 C 8.253114 6.317512 6.466842 6.131351 6.768054 22 C 9.116553 7.394214 7.528691 7.325895 7.875919 23 C 9.111728 7.595085 7.563942 7.518568 7.907953 24 C 8.235272 6.768313 6.540715 6.572197 6.834930 25 C 7.275238 5.577271 5.290903 5.211971 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705520 29 C 4.505564 5.043330 4.345421 5.136838 5.146981 30 C 4.240303 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282803 2.642689 1.921561 2.497052 3.079459 35 H 4.889793 2.751741 2.170915 1.093524 2.159505 36 H 8.072182 5.684354 5.842800 4.953398 5.700136 37 H 8.499243 6.460296 6.755595 6.299391 7.056413 38 H 9.950474 8.249550 8.489065 8.260851 8.862824 39 H 8.485672 7.238719 6.889353 7.048743 7.169151 40 H 6.736962 5.109254 4.582951 4.582317 4.738389 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330236 6.088012 5.429666 6.191298 6.119751 43 H 4.920546 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423831 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823775 6.573836 11.418089 7.715333 32 H 6.709691 7.846652 6.941188 8.667667 6.993585 33 H 5.682926 7.575821 7.146219 11.145540 7.982343 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268976 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748477 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672937 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151274 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553260 9.826390 44 H 3.375471 5.095153 4.964195 9.808005 6.071034 45 H 2.547185 3.860297 3.476799 8.050769 4.410010 46 H 2.756531 4.804554 4.176144 8.526390 5.058107 47 H 2.705172 4.535835 4.423703 9.433451 5.598737 48 H 3.435112 5.728534 5.400643 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864571 6.662477 27 C 8.640952 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422823 8.377763 29 C 10.787118 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119138 9.086595 7.831767 32 H 7.742239 8.164429 7.888670 7.145749 6.668371 33 H 8.991491 9.939579 9.986752 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595521 7.334657 6.366739 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016460 8.170907 8.492079 7.731301 6.503101 45 H 5.328545 6.429543 6.742467 6.043592 4.859882 46 H 6.422613 7.400996 7.263595 6.095653 4.868618 47 H 6.813668 7.961520 8.092945 7.108717 5.797765 48 H 7.822463 8.915001 8.895404 7.770295 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460618 6.260276 7.057573 7.125565 33 H 3.000166 3.427936 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933524 4.008664 45 H 3.452446 4.467316 5.684738 6.103758 5.406183 46 H 3.330105 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666549 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990289 4.159761 0.000000 34 H 4.430393 4.888539 4.860070 0.000000 35 H 2.817956 7.099216 4.752644 3.499155 0.000000 36 H 7.822152 8.645576 8.506110 5.201007 5.216192 37 H 9.076261 8.204525 9.175981 5.577203 6.812324 38 H 10.968139 8.909829 10.780417 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970936 8.063245 40 H 7.082242 6.331608 7.461522 2.719886 5.603261 41 H 3.370755 5.081254 3.987909 3.169895 4.529554 42 H 3.392128 7.823579 4.583123 6.932386 6.068623 43 H 2.137026 7.935689 3.984620 6.554315 4.568293 44 H 2.780798 5.160711 2.713971 3.632718 2.584770 45 H 4.089258 4.593531 3.805502 2.543554 3.046176 46 H 4.263642 7.273947 6.122480 2.643127 3.063190 47 H 4.440394 8.506654 6.753646 3.897126 2.522329 48 H 3.087822 7.768077 5.614741 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012466 7.276038 5.403241 42 H 11.085207 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198122 44 H 5.982648 7.017728 8.972872 8.257051 6.076008 45 H 4.760346 5.417556 7.242145 6.630644 4.570563 46 H 5.820733 6.868746 8.433164 6.315198 3.972623 47 H 5.435593 7.015763 8.903301 7.514018 5.114671 48 H 6.733540 8.114916 9.912834 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489109 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100837 4.761351 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920463912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376724120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000030 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000317 -0.000003049 -0.000002122 2 9 -0.000000357 -0.000001439 -0.000000881 3 9 0.000002374 0.000002901 0.000001488 4 8 0.000000702 0.000000702 0.000000487 5 7 -0.000002282 0.000000689 0.000000978 6 7 -0.000002139 0.000001562 0.000001450 7 7 -0.000002570 0.000002130 0.000002353 8 7 0.000000387 -0.000000950 -0.000000808 9 7 -0.000000352 0.000001594 0.000001182 10 6 -0.000002476 0.000002258 0.000002343 11 6 -0.000002280 0.000001198 0.000001482 12 6 -0.000001408 -0.000000417 0.000000005 13 6 0.000000269 0.000000018 -0.000000072 14 6 0.000000840 -0.000001251 -0.000001084 15 6 0.000002449 -0.000001003 -0.000001316 16 6 0.000000346 -0.000001592 -0.000001193 17 6 -0.000000506 -0.000002547 -0.000001792 18 6 -0.000000103 -0.000001558 -0.000001079 19 6 -0.000000323 0.000001035 0.000000825 20 6 -0.000000142 -0.000000853 -0.000000604 21 6 -0.000000982 -0.000001323 -0.000000703 22 6 -0.000000977 -0.000000699 -0.000000268 23 6 -0.000000288 0.000000441 0.000000363 24 6 0.000000461 0.000000921 0.000000504 25 6 0.000000598 0.000000245 0.000000072 26 6 0.000000788 0.000000212 0.000000014 27 6 0.000001329 0.000001451 0.000000687 28 6 0.000001720 0.000001782 0.000000976 29 6 0.000001554 0.000001089 0.000000399 30 6 0.000000757 0.000000046 -0.000000259 31 6 0.000000390 -0.000000460 -0.000000202 32 1 -0.000003011 0.000002973 0.000002850 33 1 -0.000002099 0.000000915 0.000001118 34 1 0.000000570 0.000000531 0.000000135 35 1 0.000000409 -0.000001875 -0.000001479 36 1 -0.000000922 -0.000003314 -0.000002110 37 1 -0.000001643 -0.000002139 -0.000001120 38 1 -0.000001669 -0.000001040 -0.000000337 39 1 0.000001120 0.000001730 0.000000968 40 1 0.000001177 0.000000603 0.000000179 41 1 0.000001571 0.000002043 0.000001005 42 1 0.000001734 0.000001471 0.000000609 43 1 0.000000414 -0.000000517 -0.000000533 44 1 -0.000001768 -0.000000942 -0.000000281 45 1 -0.000001729 -0.000000698 -0.000000097 46 1 0.000002774 -0.000000292 -0.000000922 47 1 0.000002822 -0.000001802 -0.000001979 48 1 0.000002789 -0.000000778 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000053 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.32D-11 DEPred=-1.27D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.05945600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.892343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972911 6.691893 2 9 0 -2.042503 10.785545 2.824363 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088604 11.135386 5.110543 6 7 0 2.078626 10.843466 5.978907 7 7 0 2.756051 12.416625 4.498239 8 7 0 -0.525809 7.362373 6.471546 9 7 0 3.815699 4.289737 11.927142 10 6 0 3.051711 11.639113 5.571747 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149033 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189698 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088604 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201012 7.294499 8.052837 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020128 4.760523 11.221752 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433764 10.050954 22 6 0 0.860689 5.874087 10.893467 23 6 0 2.039614 5.337481 10.355797 24 6 0 2.257455 5.370819 8.971698 25 6 0 1.301094 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343379 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361940 10.624946 0.121472 30 6 0 -0.782146 10.938170 0.849587 31 6 0 -0.919451 10.450134 2.139853 32 1 0 4.009144 11.663304 6.073738 33 1 0 0.888012 12.447573 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940680 4.114301 36 1 0 -2.738605 7.100005 8.970172 37 1 0 -0.983342 6.870300 10.480069 38 1 0 0.701978 5.856558 11.966864 39 1 0 3.172398 4.956720 8.560378 40 1 0 1.461708 5.952113 7.064898 41 1 0 1.964093 8.734178 2.460251 42 1 0 0.507700 10.988512 -0.889986 43 1 0 -1.569455 11.556181 0.430749 44 1 0 -0.968713 11.062317 4.851976 45 1 0 -0.299208 10.072563 6.164122 46 1 0 -0.480892 6.483537 3.640660 47 1 0 -2.257136 6.472962 3.592363 48 1 0 -1.339860 7.401344 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402619 3.892665 5.497204 2.810639 0.000000 6 N 5.873945 5.190203 6.102734 3.050004 1.348857 7 N 7.592639 5.337454 5.332954 4.367316 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347557 12.624367 13.066377 8.946687 10.038225 10 C 7.160595 5.850446 5.962851 3.965367 2.078519 11 C 6.566308 4.031938 4.998053 3.704673 1.346617 12 C 4.052639 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745302 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288837 9.528506 4.955537 5.850734 18 C 2.542776 6.302967 8.769448 4.044552 5.262195 19 C 8.187575 11.508574 12.173121 7.912798 9.039720 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659503 10.782492 6.017749 6.920559 22 C 6.077384 9.882377 11.564393 6.897501 7.821472 23 C 6.762400 10.152221 11.145253 6.701485 7.876091 24 C 6.290489 9.251952 9.856552 5.552317 7.035976 25 C 4.973134 7.936506 8.936843 4.422029 6.025528 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939728 5.067486 30 C 6.915760 2.347666 3.612191 4.791646 4.657719 31 C 5.583097 1.357314 4.071554 3.680218 3.650596 32 H 7.942119 6.924690 6.600365 4.689058 3.120255 33 H 6.760044 3.424444 4.751300 4.184285 2.135287 34 H 4.108080 4.774543 5.743735 0.976449 3.174340 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017333 6.769680 37 H 4.429222 8.663764 11.308060 6.518861 7.163500 38 H 6.780964 10.743017 12.603873 7.916830 8.661677 39 H 7.116277 9.699086 9.699570 5.747088 7.376956 40 H 4.908821 7.322820 7.945543 3.584587 5.552029 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353748 2.558719 4.512693 5.761683 5.398409 44 H 4.128051 2.311026 6.100181 3.362675 2.074790 45 H 3.458518 3.834243 6.737502 2.732535 2.040991 46 H 4.225577 4.648897 5.545413 2.588090 5.124799 47 H 3.521829 4.385688 6.632687 3.925127 5.936079 48 H 4.644704 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375361 6.341137 0.000000 9 N 9.019439 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178446 2.084132 12 C 2.423553 3.593246 3.340197 9.959939 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160428 10.332945 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933941 7.965163 2.304646 7.761420 7.254143 18 C 5.140738 7.267117 1.375900 6.858049 6.437785 19 C 8.085546 10.192706 6.473620 1.162818 8.901604 20 C 5.499936 7.730935 2.454549 5.391183 6.706127 21 C 6.380866 8.643391 3.723888 4.831690 7.550381 22 C 7.094434 9.343240 4.867315 3.508665 8.145969 23 C 7.033816 9.216211 5.076317 2.592560 7.976343 24 C 6.240084 8.360850 4.238349 3.511625 7.175097 25 C 5.423050 7.579023 2.857528 4.834713 6.499652 26 C 3.993688 4.247017 4.401534 11.272725 4.574384 27 C 4.331005 4.251178 5.169163 11.432372 4.625708 28 C 5.405813 4.795041 6.524592 12.744363 5.455668 29 C 6.107725 5.300752 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713280 6.122792 31 C 4.886871 4.789403 5.334116 12.496526 5.381607 32 H 2.099530 2.149402 6.262752 9.416435 1.081321 33 H 3.232165 2.148167 6.087735 12.132067 3.144527 34 H 3.170849 4.892410 1.907554 8.095985 4.262598 35 H 5.080704 6.104596 3.318466 10.928646 6.122774 36 H 6.794621 8.857532 3.347899 7.720115 8.104354 37 H 6.739596 8.973688 4.064447 5.637740 7.944486 38 H 7.913283 10.150569 5.828676 3.485938 8.936258 39 H 6.520285 8.504382 4.881304 3.491962 7.321261 40 H 5.048297 7.074813 2.508211 5.652096 6.090942 41 H 4.104041 4.282641 4.916498 10.620900 4.393514 42 H 7.047732 6.010620 8.270984 14.835605 6.974902 43 H 6.678212 5.999571 7.427547 14.627650 6.913170 44 H 3.256401 3.979089 4.063098 10.900294 4.124873 45 H 2.506529 4.195760 2.736967 9.142533 3.746151 46 H 5.570235 6.812839 2.964505 9.588495 6.541280 47 H 6.602706 7.828140 3.475376 10.541078 7.667525 48 H 6.034204 6.809736 4.161722 11.278798 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506308 1.501619 2.481513 17 C 7.150884 4.730088 4.783749 3.914677 4.694591 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221012 8.882972 8.861727 8.894289 9.233791 20 C 7.277391 5.294033 5.231030 4.918119 5.468131 21 C 8.253109 6.317519 6.466841 6.131351 6.768046 22 C 9.116554 7.394227 7.528693 7.325893 7.875908 23 C 9.111737 7.595104 7.563947 7.518565 7.907936 24 C 8.235286 6.768336 6.540721 6.572193 6.834909 25 C 7.275247 5.577291 5.290908 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282796 2.642694 1.921562 2.497051 3.079454 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072159 5.684338 5.842792 4.953398 5.700144 37 H 8.499232 6.460297 6.755593 6.299392 7.056410 38 H 9.950472 8.249561 8.489066 8.260850 8.862814 39 H 8.485693 7.238747 6.889361 7.048739 7.169127 40 H 6.736976 5.109277 4.582958 4.582312 4.738366 41 H 3.799893 3.793033 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099733 5.388938 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871667 7.220419 6.527386 10.446380 7.324444 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577331 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823768 6.573834 11.418093 7.715333 32 H 6.709679 7.846613 6.941166 8.667675 6.993570 33 H 5.682926 7.575810 7.146217 11.145553 7.982346 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859638 42 H 7.645710 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095147 4.964204 9.808033 6.071050 45 H 2.547178 3.860278 3.476801 8.050800 4.410025 46 H 2.756530 4.804558 4.176136 8.526365 5.058091 47 H 2.705174 4.535846 4.423699 9.433427 5.598725 48 H 3.435112 5.728539 5.400638 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027323 10.922803 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086599 7.831769 32 H 7.742212 8.164410 7.888671 7.145765 6.668379 33 H 8.991492 9.939585 9.986762 9.087219 8.046034 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973112 8.595516 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016475 8.170927 8.492104 7.731327 6.503123 45 H 5.328556 6.429561 6.742494 6.043624 4.859910 46 H 6.422600 7.400978 7.263572 6.095626 4.868594 47 H 6.813660 7.961507 8.092924 7.108691 5.797742 48 H 7.822455 8.914989 8.895386 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260303 7.057602 7.125589 33 H 3.000162 3.427922 3.797839 3.820749 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192559 37 H 8.274262 9.082170 10.454837 11.099895 10.456301 38 H 9.984003 10.556222 11.941819 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529599 40 H 5.852833 6.089158 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430393 4.888535 4.860062 0.000000 35 H 2.817955 7.099216 4.752653 3.499155 0.000000 36 H 7.822144 8.645527 8.506096 5.200999 5.216192 37 H 9.076260 8.204484 9.175978 5.577195 6.812329 38 H 10.968141 8.909803 10.780422 6.957708 8.937257 39 H 9.388502 7.201514 9.357884 4.970943 8.063243 40 H 7.082244 6.331630 7.461532 2.719896 5.603258 41 H 3.370755 5.081269 3.987890 3.169895 4.529554 42 H 3.392128 7.823611 4.583123 6.932386 6.068621 43 H 2.137027 7.935714 3.984636 6.554314 4.568290 44 H 2.780792 5.160712 2.713977 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046169 46 H 4.263643 7.273945 6.122474 2.643121 3.063190 47 H 4.440393 8.506652 6.753648 3.897121 2.522329 48 H 3.087822 7.768082 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276038 5.403244 42 H 11.085201 12.184458 13.844612 11.523563 9.463383 43 H 9.702895 11.103597 13.066257 11.494735 9.198123 44 H 5.982639 7.017739 8.972891 8.257080 6.076032 45 H 4.760323 5.417557 7.242160 6.630682 4.570594 46 H 5.820739 6.868738 8.433147 6.315167 3.972595 47 H 5.435607 7.015762 8.903290 7.513987 5.114643 48 H 6.733547 8.114913 9.912824 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761354 4.391125 47 H 4.920726 6.937287 6.025598 4.930399 4.837825 48 H 3.563345 5.200211 4.599525 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921922951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378183162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2396 586. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000272 -0.000003030 -0.000002121 2 9 -0.000000285 -0.000001448 -0.000001027 3 9 0.000002452 0.000002877 0.000001451 4 8 0.000000678 0.000000879 0.000000338 5 7 -0.000001700 0.000000775 0.000001004 6 7 -0.000002336 0.000001156 0.000001606 7 7 -0.000002810 0.000002313 0.000002163 8 7 0.000000318 -0.000000925 -0.000000692 9 7 -0.000000310 0.000001563 0.000001234 10 6 -0.000002882 0.000002228 0.000002218 11 6 -0.000002179 0.000001263 0.000001394 12 6 -0.000001341 -0.000000301 0.000000188 13 6 0.000000205 -0.000000159 -0.000000166 14 6 0.000000815 -0.000001204 -0.000001065 15 6 0.000002400 -0.000001004 -0.000001314 16 6 0.000000386 -0.000001656 -0.000001252 17 6 -0.000000519 -0.000002753 -0.000001771 18 6 -0.000000101 -0.000001454 -0.000001047 19 6 -0.000000279 0.000001064 0.000000845 20 6 -0.000000235 -0.000000839 -0.000000532 21 6 -0.000001026 -0.000001287 -0.000000711 22 6 -0.000001099 -0.000000670 -0.000000198 23 6 -0.000000247 0.000000393 0.000000347 24 6 0.000000582 0.000000862 0.000000466 25 6 0.000000534 0.000000272 0.000000023 26 6 0.000000632 0.000000401 0.000000085 27 6 0.000001407 0.000001413 0.000000677 28 6 0.000001782 0.000001819 0.000000803 29 6 0.000001359 0.000001158 0.000000485 30 6 0.000000713 0.000000006 -0.000000096 31 6 0.000000373 -0.000000287 -0.000000452 32 1 -0.000002984 0.000002933 0.000002861 33 1 -0.000002054 0.000000862 0.000001172 34 1 0.000000490 0.000000461 0.000000270 35 1 0.000000497 -0.000001897 -0.000001452 36 1 -0.000000920 -0.000003300 -0.000002134 37 1 -0.000001613 -0.000002151 -0.000001138 38 1 -0.000001666 -0.000001042 -0.000000314 39 1 0.000001136 0.000001742 0.000000964 40 1 0.000001202 0.000000616 0.000000142 41 1 0.000001651 0.000001953 0.000001028 42 1 0.000001751 0.000001458 0.000000610 43 1 0.000000519 -0.000000575 -0.000000502 44 1 -0.000001748 -0.000000986 -0.000000235 45 1 -0.000001713 -0.000000655 -0.000000031 46 1 0.000002810 -0.000000312 -0.000000907 47 1 0.000002852 -0.000001767 -0.000001980 48 1 0.000002774 -0.000000761 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001412 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 0.000000047 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= 7.28D-12 DEPred=-6.89D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.52684901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 -0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.680853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088616 11.135374 5.110539 6 7 0 2.078648 10.843446 5.978889 7 7 0 2.756054 12.416621 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927158 10 6 0 3.051728 11.639098 5.571725 11 6 0 1.512232 12.064738 4.232923 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760549 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929649 8.137434 26 6 0 0.045828 9.650212 2.755027 27 6 0 1.187290 9.343377 2.014960 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938184 0.849596 31 6 0 -0.919447 10.450143 2.139860 32 1 0 4.009166 11.663284 6.073703 33 1 0 0.888002 12.447578 3.438019 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099966 8.970159 37 1 0 -0.983358 6.870283 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172412 4.956751 8.560391 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734169 2.460245 42 1 0 0.507701 10.988528 -0.889978 43 1 0 -1.569449 11.556202 0.430763 44 1 0 -0.968704 11.062310 4.851992 45 1 0 -0.299188 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472971 3.592357 48 1 0 -1.339874 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892659 5.497196 2.810642 0.000000 6 N 5.873977 5.190198 6.102713 3.050002 1.348857 7 N 7.592663 5.337439 5.332945 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624358 13.066383 8.946687 10.038206 10 C 7.160625 5.850436 5.962830 3.965371 2.078518 11 C 6.566326 4.031925 4.998053 3.704684 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044555 5.262201 19 C 8.187575 11.508567 12.173127 7.912797 9.039703 20 C 3.981365 7.578750 9.445946 4.705144 5.949935 21 C 4.703010 8.659500 10.782498 6.017754 6.920562 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701486 7.876078 24 C 6.290490 9.251947 9.856555 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025513 26 C 5.250412 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584555 29 C 7.841015 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657709 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942153 6.924679 6.600336 4.689060 3.120254 33 H 6.760055 3.424427 4.751315 4.184298 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174340 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663761 11.308067 6.518868 7.163511 38 H 6.780963 10.743012 12.603881 7.916835 8.661677 39 H 7.116278 9.699080 9.699572 5.747081 7.376928 40 H 4.908822 7.322818 7.945543 3.584579 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353755 2.558719 4.512692 5.761683 5.398399 44 H 4.128064 2.311030 6.100186 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632688 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375362 6.341139 0.000000 9 N 9.019419 11.061534 7.619273 0.000000 10 C 1.321260 1.358072 5.647906 9.746168 0.000000 11 C 2.204717 1.319584 5.592611 11.178432 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460159 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670926 6.373361 1.303110 8.881513 5.928018 17 C 5.933972 7.965187 2.304645 7.761420 7.254174 18 C 5.140752 7.267130 1.375900 6.858050 6.437801 19 C 8.085529 10.192699 6.473621 1.162818 8.901595 20 C 5.499941 7.730942 2.454549 5.391183 6.706137 21 C 6.380879 8.643404 3.723888 4.831690 7.550399 22 C 7.094439 9.343248 4.867315 3.508665 8.145980 23 C 7.033805 9.216208 5.076317 2.592560 7.976339 24 C 6.240061 8.360840 4.238350 3.511626 7.175082 25 C 5.423034 7.579018 2.857529 4.834713 6.499644 26 C 3.993677 4.247011 4.401534 11.272723 4.574373 27 C 4.330989 4.251173 5.169165 11.432373 4.625694 28 C 5.405794 4.795030 6.524594 12.744365 5.455647 29 C 6.107706 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293120 6.667718 13.713276 6.122772 31 C 4.886860 4.789389 5.334115 12.496521 5.381592 32 H 2.099530 2.149402 6.262758 9.416424 1.081321 33 H 3.232166 2.148167 6.087731 12.132053 3.144527 34 H 3.170846 4.892418 1.907554 8.095984 4.262602 35 H 5.080705 6.104592 3.318465 10.928645 6.122772 36 H 6.794658 8.857561 3.347899 7.720114 8.104392 37 H 6.739622 8.973708 4.064446 5.637740 7.944515 38 H 7.913293 10.150580 5.828675 3.485938 8.936275 39 H 6.520250 8.504363 4.881305 3.491963 7.321233 40 H 5.048270 7.074801 2.508214 5.652096 6.090923 41 H 4.104026 4.282644 4.916499 10.620904 4.393504 42 H 7.047713 6.010600 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427547 14.627644 6.913149 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736955 9.142503 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602707 7.828142 3.475386 10.541101 7.667526 48 H 6.034199 6.809734 4.161730 11.278817 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590869 4.327564 4.230883 3.663404 4.349269 19 C 10.221000 8.882951 8.861722 8.894292 9.233809 20 C 7.277392 5.294024 5.231029 4.918120 5.468141 21 C 8.253114 6.317513 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875918 23 C 9.111729 7.595086 7.563943 7.518568 7.907951 24 C 8.235273 6.768315 6.540715 6.572196 6.834928 25 C 7.275238 5.577272 5.290903 5.211970 5.527415 26 C 3.188174 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705520 29 C 4.505565 5.043330 4.345421 5.136838 5.146980 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282803 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684352 5.842799 4.953398 5.700137 37 H 8.499243 6.460296 6.755595 6.299391 7.056413 38 H 9.950474 8.249551 8.489065 8.260851 8.862823 39 H 8.485674 7.238721 6.889353 7.048743 7.169149 40 H 6.736963 5.109256 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934670 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846649 6.941186 8.667669 6.993584 33 H 5.682926 7.575819 7.146219 11.145541 7.982343 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476799 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742238 8.164428 7.888670 7.145751 6.668372 33 H 8.991491 9.939580 9.986753 9.087208 8.046026 34 H 5.048918 5.935821 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385672 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492081 7.731303 6.503102 45 H 5.328545 6.429544 6.742469 6.043595 4.859884 46 H 6.422612 7.400994 7.263593 6.095650 4.868615 47 H 6.813667 7.961519 8.092943 7.108715 5.797763 48 H 7.822462 8.915000 8.895402 7.770292 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057574 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888539 4.860069 0.000000 35 H 2.817956 7.099216 4.752645 3.499155 0.000000 36 H 7.822151 8.645571 8.506109 5.201007 5.216192 37 H 9.076260 8.204522 9.175981 5.577202 6.812324 38 H 10.968139 8.909828 10.780418 6.957713 8.937253 39 H 9.388498 7.201484 9.357869 4.970936 8.063245 40 H 7.082242 6.331610 7.461523 2.719887 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823581 4.583123 6.932386 6.068623 43 H 2.137027 7.935691 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122480 2.643126 3.063190 47 H 4.440394 8.506654 6.753646 3.897125 2.522329 48 H 3.087822 7.768077 5.614741 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198122 44 H 5.982647 7.017729 8.972873 8.257053 6.076010 45 H 4.760344 5.417556 7.242146 6.630647 4.570565 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435594 7.015763 8.903300 7.514016 5.114669 48 H 6.733541 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921052412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377312592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000020 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2956. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000003062 -0.000002109 2 9 -0.000000348 -0.000001439 -0.000000896 3 9 0.000002387 0.000002900 0.000001481 4 8 0.000000699 0.000000737 0.000000469 5 7 -0.000002218 0.000000662 0.000000990 6 7 -0.000002194 0.000001546 0.000001435 7 7 -0.000002595 0.000002162 0.000002316 8 7 0.000000392 -0.000000925 -0.000000863 9 7 -0.000000380 0.000001610 0.000001161 10 6 -0.000002499 0.000002255 0.000002356 11 6 -0.000002266 0.000001194 0.000001498 12 6 -0.000001361 -0.000000376 0.000000017 13 6 0.000000229 -0.000000050 -0.000000110 14 6 0.000000837 -0.000001216 -0.000001075 15 6 0.000002414 -0.000001001 -0.000001324 16 6 0.000000309 -0.000001579 -0.000001258 17 6 -0.000000561 -0.000002566 -0.000001768 18 6 -0.000000158 -0.000001550 -0.000001004 19 6 -0.000000130 0.000000930 0.000000991 20 6 -0.000000171 -0.000000851 -0.000000582 21 6 -0.000001002 -0.000001309 -0.000000687 22 6 -0.000001103 -0.000000643 -0.000000220 23 6 -0.000000336 0.000000460 0.000000318 24 6 0.000000514 0.000000905 0.000000403 25 6 0.000000580 0.000000258 0.000000043 26 6 0.000000758 0.000000235 0.000000019 27 6 0.000001319 0.000001456 0.000000694 28 6 0.000001743 0.000001778 0.000000963 29 6 0.000001538 0.000001103 0.000000396 30 6 0.000000729 0.000000050 -0.000000233 31 6 0.000000399 -0.000000460 -0.000000222 32 1 -0.000003002 0.000002974 0.000002853 33 1 -0.000002090 0.000000903 0.000001121 34 1 0.000000574 0.000000503 0.000000166 35 1 0.000000433 -0.000001885 -0.000001468 36 1 -0.000000903 -0.000003302 -0.000002139 37 1 -0.000001629 -0.000002140 -0.000001120 38 1 -0.000001657 -0.000001047 -0.000000313 39 1 0.000001151 0.000001710 0.000000967 40 1 0.000001188 0.000000604 0.000000139 41 1 0.000001589 0.000002030 0.000001006 42 1 0.000001735 0.000001469 0.000000605 43 1 0.000000428 -0.000000528 -0.000000531 44 1 -0.000001794 -0.000000935 -0.000000281 45 1 -0.000001733 -0.000000695 -0.000000079 46 1 0.000002796 -0.000000305 -0.000000918 47 1 0.000002838 -0.000001793 -0.000001982 48 1 0.000002788 -0.000000777 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000050 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.46D-11 DEPred=-5.68D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.03939701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.641431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972917 6.691895 2 9 0 -2.042505 10.785543 2.824361 3 9 0 2.437564 9.519137 0.032424 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088602 11.135388 5.110543 6 7 0 2.078622 10.843470 5.978909 7 7 0 2.756049 12.416627 4.498240 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815698 4.289731 11.927139 10 6 0 3.051708 11.639117 5.571750 11 6 0 1.512231 12.064741 4.232921 12 6 0 -0.149035 10.399704 5.133791 13 6 0 -0.089735 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088603 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294504 8.052839 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760518 11.221750 20 6 0 0.115655 6.462884 8.663407 21 6 0 -0.086645 6.433765 10.050955 22 6 0 0.860691 5.874087 10.893466 23 6 0 2.039614 5.337477 10.355796 24 6 0 2.257453 5.370814 8.971696 25 6 0 1.301092 5.929635 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014962 28 6 0 1.327453 9.829054 0.722528 29 6 0 0.361941 10.624944 0.121472 30 6 0 -0.782146 10.938167 0.849585 31 6 0 -0.919451 10.450133 2.139852 32 1 0 4.009139 11.663309 6.073742 33 1 0 0.888012 12.447572 3.438005 34 1 0 0.883796 7.976155 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738603 7.100013 8.970175 37 1 0 -0.983338 6.870303 10.480070 38 1 0 0.701980 5.856559 11.966864 39 1 0 3.172395 4.956712 8.560375 40 1 0 1.461705 5.952109 7.064896 41 1 0 1.964095 8.734179 2.460253 42 1 0 0.507702 10.988509 -0.889986 43 1 0 -1.569455 11.556177 0.430746 44 1 0 -0.968715 11.062318 4.851974 45 1 0 -0.299210 10.072565 6.164122 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257134 6.472961 3.592364 48 1 0 -1.339858 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402615 3.892666 5.497204 2.810639 0.000000 6 N 5.873940 5.190204 6.102735 3.050005 1.348857 7 N 7.592634 5.337455 5.332953 4.367315 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323691 9 N 9.347558 12.624369 13.066376 8.946688 10.038230 10 C 7.160589 5.850448 5.962853 3.965367 2.078519 11 C 6.566304 4.031940 4.998051 3.704672 1.346617 12 C 4.052635 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234377 17 C 1.716066 6.288836 9.528505 4.955536 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262194 19 C 8.187576 11.508576 12.173120 7.912798 9.039724 20 C 3.981365 7.578753 9.445941 4.705141 5.949938 21 C 4.703011 8.659505 10.782490 6.017748 6.920559 22 C 6.077384 9.882379 11.564391 6.897500 7.821473 23 C 6.762400 10.152223 11.145252 6.701485 7.876095 24 C 6.290489 9.251954 9.856551 5.552318 7.035980 25 C 4.973134 7.936507 8.936842 4.422030 6.025532 26 C 5.250405 2.378007 3.626311 2.353176 2.973482 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939728 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657720 31 C 5.583096 1.357314 4.071554 3.680218 3.650597 32 H 7.942113 6.924691 6.600367 4.689058 3.120255 33 H 6.760040 3.424446 4.751297 4.184283 2.135287 34 H 4.108079 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607933 6.017332 6.769675 37 H 4.429222 8.663765 11.308059 6.518859 7.163498 38 H 6.780965 10.743019 12.603872 7.916828 8.661677 39 H 7.116277 9.699088 9.699569 5.747089 7.376962 40 H 4.908821 7.322821 7.945543 3.584589 5.552034 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030371 43 H 7.353747 2.558719 4.512693 5.761683 5.398410 44 H 4.128047 2.311027 6.100181 3.362675 2.074790 45 H 3.458512 3.834243 6.737502 2.732535 2.040991 46 H 4.225579 4.648897 5.545414 2.588090 5.124799 47 H 3.521834 4.385688 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341137 0.000000 9 N 9.019444 11.061548 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746185 0.000000 11 C 2.204717 1.319584 5.592613 11.178449 2.084132 12 C 2.423553 3.593246 3.340199 9.959943 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587163 5.834326 2.469413 10.024800 5.678486 15 C 5.694834 6.820097 3.160427 10.332942 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933936 7.965159 2.304646 7.761421 7.254138 18 C 5.140736 7.267116 1.375900 6.858050 6.437783 19 C 8.085550 10.192710 6.473620 1.162818 8.901608 20 C 5.499937 7.730935 2.454549 5.391183 6.706127 21 C 6.380865 8.643390 3.723888 4.831690 7.550379 22 C 7.094435 9.343240 4.867315 3.508666 8.145968 23 C 7.033819 9.216214 5.076317 2.592560 7.976346 24 C 6.240089 8.360854 4.238349 3.511626 7.175102 25 C 5.423055 7.579026 2.857528 4.834713 6.499656 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251178 5.169163 11.432372 4.625709 28 C 5.405815 4.795041 6.524592 12.744362 5.455669 29 C 6.107726 5.300753 7.194159 13.836081 6.161893 30 C 5.873919 5.293142 6.667718 13.713281 6.122794 31 C 4.886872 4.789405 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262753 9.416440 1.081321 33 H 3.232165 2.148167 6.087736 12.132070 3.144527 34 H 3.170850 4.892410 1.907554 8.095985 4.262599 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794615 8.857527 3.347899 7.720116 8.104348 37 H 6.739593 8.973685 4.064447 5.637740 7.944482 38 H 7.913282 10.150568 5.828676 3.485939 8.936257 39 H 6.520293 8.504388 4.881304 3.491962 7.321269 40 H 5.048303 7.074817 2.508211 5.652096 6.090948 41 H 4.104042 4.282639 4.916498 10.620899 4.393515 42 H 7.047734 6.010622 8.270984 14.835605 6.974904 43 H 6.678214 5.999573 7.427548 14.627651 6.913172 44 H 3.256401 3.979089 4.063100 10.900299 4.124873 45 H 2.506529 4.195760 2.736969 9.142539 3.746151 46 H 5.570235 6.812839 2.964503 9.588491 6.541280 47 H 6.602706 7.828140 3.475374 10.541075 7.667525 48 H 6.034204 6.809736 4.161721 11.278795 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783748 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349265 19 C 10.221016 8.882976 8.861728 8.894290 9.233789 20 C 7.277392 5.294035 5.231030 4.918118 5.468130 21 C 8.253109 6.317520 6.466841 6.131351 6.768044 22 C 9.116554 7.394228 7.528693 7.325893 7.875906 23 C 9.111740 7.595107 7.563947 7.518565 7.907933 24 C 8.235289 6.768340 6.540722 6.572193 6.834906 25 C 7.275250 5.577294 5.290909 5.211967 5.527395 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525725 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426714 4.675318 31 C 3.591793 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809978 5.814143 34 H 4.282796 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499231 6.460297 6.755592 6.299392 7.056410 38 H 9.950472 8.249562 8.489066 8.260850 8.862813 39 H 8.485698 7.238752 6.889363 7.048738 7.169123 40 H 6.736980 5.109281 4.582960 4.582311 4.738363 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119750 43 H 4.920566 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573833 11.418095 7.715334 32 H 6.709677 7.846607 6.941164 8.667679 6.993569 33 H 5.682925 7.575808 7.146217 11.145556 7.982347 34 H 2.442890 4.162611 3.138757 7.033589 3.729521 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678276 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553267 9.826390 44 H 3.375474 5.095146 4.964205 9.808038 6.071053 45 H 2.547178 3.860274 3.476801 8.050805 4.410027 46 H 2.756530 4.804559 4.176135 8.526361 5.058089 47 H 2.705174 4.535848 4.423699 9.433424 5.598724 48 H 3.435112 5.728540 5.400638 10.196868 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119143 9.086599 7.831770 32 H 7.742209 8.164409 7.888673 7.145771 6.668383 33 H 8.991493 9.939586 9.986765 9.087222 8.046037 34 H 5.048912 5.935816 5.782127 4.674051 3.489231 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378625 43 H 10.999375 12.151555 12.255784 11.218367 9.964484 44 H 7.016477 8.170930 8.492108 7.731331 6.503127 45 H 5.328557 6.429564 6.742499 6.043630 4.859914 46 H 6.422598 7.400976 7.263568 6.095621 4.868590 47 H 6.813659 7.961506 8.092921 7.108687 5.797738 48 H 7.822454 8.914987 8.895383 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260305 7.057604 7.125592 33 H 3.000161 3.427920 3.797836 3.820748 3.430400 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274261 9.082169 10.454836 11.099895 10.456301 38 H 9.984003 10.556221 11.941818 12.773662 12.313377 39 H 8.093605 8.125633 9.411449 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441328 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421705 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430393 4.888536 4.860061 0.000000 35 H 2.817955 7.099217 4.752654 3.499154 0.000000 36 H 7.822143 8.645520 8.506093 5.200998 5.216192 37 H 9.076261 8.204479 9.175978 5.577193 6.812330 38 H 10.968142 8.909800 10.780423 6.957707 8.937257 39 H 9.388503 7.201523 9.357888 4.970944 8.063243 40 H 7.082244 6.331636 7.461535 2.719897 5.603257 41 H 3.370755 5.081270 3.987886 3.169895 4.529554 42 H 3.392128 7.823614 4.583122 6.932386 6.068621 43 H 2.137027 7.935717 3.984637 6.554314 4.568290 44 H 2.780792 5.160712 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046169 46 H 4.263643 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506652 6.753647 3.897120 2.522329 48 H 3.087821 7.768083 5.614740 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745219 10.012456 7.276038 5.403244 42 H 11.085201 12.184458 13.844612 11.523563 9.463383 43 H 9.702894 11.103597 13.066258 11.494736 9.198123 44 H 5.982636 7.017740 8.972893 8.257085 6.076035 45 H 4.760318 5.417557 7.242162 6.630688 4.570599 46 H 5.820740 6.868737 8.433145 6.315162 3.972590 47 H 5.435610 7.015763 8.903289 7.513982 5.114639 48 H 6.733549 8.114913 9.912823 8.025285 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937288 6.025597 4.930400 4.837825 48 H 3.563346 5.200212 4.599525 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921813338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378073525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000353 -0.000003020 -0.000002113 2 9 -0.000000282 -0.000001451 -0.000001016 3 9 0.000002456 0.000002872 0.000001456 4 8 0.000000700 0.000000870 0.000000324 5 7 -0.000001744 0.000000707 0.000001000 6 7 -0.000002316 0.000001163 0.000001622 7 7 -0.000002765 0.000002289 0.000002201 8 7 0.000000344 -0.000000953 -0.000000588 9 7 -0.000000283 0.000001541 0.000001260 10 6 -0.000002854 0.000002261 0.000002194 11 6 -0.000002188 0.000001313 0.000001382 12 6 -0.000001393 -0.000000289 0.000000182 13 6 0.000000221 -0.000000154 -0.000000121 14 6 0.000000847 -0.000001205 -0.000001091 15 6 0.000002412 -0.000001019 -0.000001315 16 6 0.000000417 -0.000001668 -0.000001212 17 6 -0.000000451 -0.000002774 -0.000001789 18 6 -0.000000096 -0.000001442 -0.000001102 19 6 -0.000000411 0.000001148 0.000000727 20 6 -0.000000216 -0.000000842 -0.000000535 21 6 -0.000000996 -0.000001296 -0.000000742 22 6 -0.000001027 -0.000000702 -0.000000228 23 6 -0.000000236 0.000000390 0.000000369 24 6 0.000000559 0.000000867 0.000000537 25 6 0.000000502 0.000000273 0.000000058 26 6 0.000000571 0.000000409 0.000000120 27 6 0.000001456 0.000001396 0.000000661 28 6 0.000001746 0.000001864 0.000000743 29 6 0.000001330 0.000001159 0.000000521 30 6 0.000000770 -0.000000016 -0.000000109 31 6 0.000000350 -0.000000253 -0.000000511 32 1 -0.000003001 0.000002927 0.000002851 33 1 -0.000002063 0.000000859 0.000001165 34 1 0.000000476 0.000000464 0.000000269 35 1 0.000000475 -0.000001876 -0.000001457 36 1 -0.000000922 -0.000003296 -0.000002144 37 1 -0.000001616 -0.000002153 -0.000001140 38 1 -0.000001667 -0.000001041 -0.000000337 39 1 0.000001123 0.000001750 0.000000966 40 1 0.000001203 0.000000615 0.000000160 41 1 0.000001666 0.000001933 0.000001041 42 1 0.000001750 0.000001448 0.000000634 43 1 0.000000530 -0.000000584 -0.000000492 44 1 -0.000001738 -0.000000995 -0.000000230 45 1 -0.000001706 -0.000000657 -0.000000040 46 1 0.000002809 -0.000000306 -0.000000902 47 1 0.000002835 -0.000001776 -0.000001975 48 1 0.000002773 -0.000000752 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000051 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= -3.27D-11 DEPred=-7.64D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.15579971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.861161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110539 6 7 0 2.078648 10.843446 5.978889 7 7 0 2.756054 12.416621 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927158 10 6 0 3.051728 11.639098 5.571725 11 6 0 1.512232 12.064738 4.232923 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052828 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929649 8.137434 26 6 0 0.045828 9.650212 2.755027 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938184 0.849596 31 6 0 -0.919447 10.450144 2.139860 32 1 0 4.009166 11.663284 6.073703 33 1 0 0.888002 12.447578 3.438019 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099966 8.970158 37 1 0 -0.983358 6.870283 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172412 4.956751 8.560392 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734169 2.460245 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430763 44 1 0 -0.968704 11.062310 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497196 2.810642 0.000000 6 N 5.873978 5.190198 6.102713 3.050002 1.348857 7 N 7.592663 5.337439 5.332945 4.367327 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624359 13.066384 8.946687 10.038206 10 C 7.160625 5.850436 5.962830 3.965371 2.078518 11 C 6.566327 4.031925 4.998053 3.704684 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044555 5.262201 19 C 8.187575 11.508567 12.173127 7.912798 9.039703 20 C 3.981365 7.578750 9.445947 4.705144 5.949935 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145259 6.701486 7.876078 24 C 6.290490 9.251947 9.856556 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025513 26 C 5.250412 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841015 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657709 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942153 6.924679 6.600336 4.689060 3.120254 33 H 6.760055 3.424427 4.751315 4.184298 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174340 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663761 11.308067 6.518868 7.163511 38 H 6.780963 10.743011 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699572 5.747082 7.376928 40 H 4.908823 7.322818 7.945544 3.584580 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030359 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128065 2.311031 6.100186 3.362675 2.074789 45 H 3.458547 3.834250 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019419 11.061534 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746168 0.000000 11 C 2.204717 1.319584 5.592611 11.178432 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460159 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692419 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933972 7.965187 2.304645 7.761420 7.254174 18 C 5.140752 7.267130 1.375900 6.858050 6.437801 19 C 8.085529 10.192699 6.473621 1.162818 8.901594 20 C 5.499941 7.730942 2.454549 5.391183 6.706136 21 C 6.380879 8.643404 3.723887 4.831690 7.550399 22 C 7.094439 9.343248 4.867315 3.508665 8.145980 23 C 7.033804 9.216208 5.076317 2.592560 7.976339 24 C 6.240061 8.360840 4.238350 3.511626 7.175082 25 C 5.423034 7.579017 2.857529 4.834713 6.499643 26 C 3.993677 4.247011 4.401534 11.272723 4.574373 27 C 4.330989 4.251173 5.169165 11.432374 4.625694 28 C 5.405794 4.795030 6.524594 12.744366 5.455647 29 C 6.107706 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293120 6.667718 13.713277 6.122772 31 C 4.886860 4.789389 5.334115 12.496521 5.381592 32 H 2.099530 2.149402 6.262757 9.416424 1.081321 33 H 3.232166 2.148167 6.087731 12.132053 3.144527 34 H 3.170846 4.892418 1.907554 8.095984 4.262602 35 H 5.080705 6.104592 3.318465 10.928645 6.122772 36 H 6.794659 8.857562 3.347899 7.720114 8.104392 37 H 6.739621 8.973708 4.064445 5.637740 7.944515 38 H 7.913293 10.150580 5.828675 3.485938 8.936275 39 H 6.520250 8.504362 4.881305 3.491963 7.321233 40 H 5.048270 7.074801 2.508214 5.652096 6.090923 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047713 6.010600 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427548 14.627645 6.913149 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195759 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602707 7.828142 3.475386 10.541102 7.667526 48 H 6.034199 6.809734 4.161730 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590869 4.327564 4.230883 3.663404 4.349270 19 C 10.221000 8.882951 8.861722 8.894292 9.233809 20 C 7.277392 5.294024 5.231029 4.918120 5.468141 21 C 8.253113 6.317512 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325894 7.875919 23 C 9.111729 7.595086 7.563943 7.518568 7.907952 24 C 8.235273 6.768314 6.540715 6.572197 6.834928 25 C 7.275238 5.577272 5.290903 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705520 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842799 4.953398 5.700137 37 H 8.499242 6.460296 6.755595 6.299391 7.056413 38 H 9.950474 8.249551 8.489065 8.260851 8.862824 39 H 8.485674 7.238721 6.889354 7.048743 7.169150 40 H 6.736963 5.109256 4.582952 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846649 6.941186 8.667668 6.993584 33 H 5.682926 7.575820 7.146219 11.145541 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808007 6.071035 45 H 2.547184 3.860296 3.476799 8.050771 4.410011 46 H 2.756531 4.804554 4.176143 8.526389 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728534 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268327 11.367644 11.388505 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742238 8.164428 7.888670 7.145751 6.668371 33 H 8.991491 9.939580 9.986753 9.087208 8.046026 34 H 5.048918 5.935821 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170908 8.492081 7.731303 6.503102 45 H 5.328545 6.429544 6.742469 6.043594 4.859884 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057574 7.125566 33 H 3.000166 3.427935 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888539 4.860069 0.000000 35 H 2.817956 7.099216 4.752645 3.499155 0.000000 36 H 7.822151 8.645572 8.506109 5.201007 5.216192 37 H 9.076260 8.204522 9.175980 5.577202 6.812324 38 H 10.968139 8.909828 10.780418 6.957713 8.937253 39 H 9.388498 7.201483 9.357869 4.970937 8.063245 40 H 7.082242 6.331609 7.461523 2.719887 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823580 4.583123 6.932386 6.068623 43 H 2.137027 7.935691 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122479 2.643126 3.063190 47 H 4.440394 8.506654 6.753646 3.897125 2.522329 48 H 3.087822 7.768077 5.614741 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982647 7.017729 8.972873 8.257053 6.076010 45 H 4.760344 5.417556 7.242146 6.630647 4.570565 46 H 5.820733 6.868745 8.433162 6.315196 3.972622 47 H 5.435594 7.015762 8.903300 7.514016 5.114670 48 H 6.733540 8.114915 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920909733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377169917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000145 -0.000003075 -0.000002119 2 9 -0.000000324 -0.000001450 -0.000000911 3 9 0.000002400 0.000002899 0.000001470 4 8 0.000000688 0.000000739 0.000000482 5 7 -0.000002185 0.000000726 0.000000972 6 7 -0.000002212 0.000001545 0.000001421 7 7 -0.000002626 0.000002182 0.000002290 8 7 0.000000382 -0.000000877 -0.000001019 9 7 -0.000000374 0.000001609 0.000001166 10 6 -0.000002492 0.000002226 0.000002388 11 6 -0.000002296 0.000001147 0.000001502 12 6 -0.000001351 -0.000000373 0.000000019 13 6 0.000000202 -0.000000039 -0.000000140 14 6 0.000000815 -0.000001221 -0.000001039 15 6 0.000002406 -0.000000993 -0.000001323 16 6 0.000000265 -0.000001562 -0.000001303 17 6 -0.000000666 -0.000002534 -0.000001758 18 6 -0.000000192 -0.000001560 -0.000000940 19 6 -0.000000405 0.000001089 0.000000748 20 6 -0.000000155 -0.000000863 -0.000000566 21 6 -0.000000979 -0.000001335 -0.000000537 22 6 -0.000000887 -0.000000745 -0.000000294 23 6 -0.000000246 0.000000407 0.000000397 24 6 0.000000509 0.000000879 0.000000660 25 6 0.000000716 0.000000194 0.000000038 26 6 0.000000778 0.000000242 -0.000000018 27 6 0.000001286 0.000001462 0.000000722 28 6 0.000001756 0.000001754 0.000001001 29 6 0.000001541 0.000001108 0.000000373 30 6 0.000000697 0.000000051 -0.000000199 31 6 0.000000408 -0.000000476 -0.000000184 32 1 -0.000002983 0.000002980 0.000002863 33 1 -0.000002074 0.000000901 0.000001134 34 1 0.000000592 0.000000497 0.000000168 35 1 0.000000458 -0.000001905 -0.000001462 36 1 -0.000000904 -0.000003310 -0.000002116 37 1 -0.000001649 -0.000002124 -0.000001131 38 1 -0.000001679 -0.000001028 -0.000000377 39 1 0.000001087 0.000001742 0.000000957 40 1 0.000001172 0.000000615 0.000000100 41 1 0.000001580 0.000002043 0.000000996 42 1 0.000001739 0.000001475 0.000000586 43 1 0.000000424 -0.000000524 -0.000000538 44 1 -0.000001782 -0.000000941 -0.000000278 45 1 -0.000001732 -0.000000695 -0.000000081 46 1 0.000002792 -0.000000309 -0.000000924 47 1 0.000002851 -0.000001789 -0.000001986 48 1 0.000002790 -0.000000786 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001412 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 0.000000060 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= 4.91D-11 DEPred=-7.86D-12 R=-6.25D+00 Trust test=-6.25D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.14608055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 -0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.025616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972923 6.691897 2 9 0 -2.042505 10.785540 2.824359 3 9 0 2.437566 9.519137 0.032426 4 8 0 1.047526 8.397434 4.476823 5 7 0 1.088600 11.135390 5.110543 6 7 0 2.078619 10.843474 5.978911 7 7 0 2.756047 12.416629 4.498240 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815697 4.289725 11.927136 10 6 0 3.051705 11.639121 5.571751 11 6 0 1.512229 12.064742 4.232920 12 6 0 -0.149037 10.399705 5.133791 13 6 0 -0.089735 9.166109 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367139 7.088602 3.437489 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201009 7.294510 8.052841 18 6 0 -0.885711 7.039724 7.759750 19 6 0 3.020127 4.760513 11.221748 20 6 0 0.115656 6.462884 8.663407 21 6 0 -0.086643 6.433766 10.050955 22 6 0 0.860692 5.874087 10.893466 23 6 0 2.039614 5.337474 10.355794 24 6 0 2.257451 5.370809 8.971694 25 6 0 1.301091 5.929632 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782146 10.938165 0.849584 31 6 0 -0.919451 10.450131 2.139851 32 1 0 4.009136 11.663315 6.073745 33 1 0 0.888011 12.447572 3.438002 34 1 0 0.883796 7.976156 5.342369 35 1 0 -2.247597 8.940678 4.114299 36 1 0 -2.738600 7.100021 8.970178 37 1 0 -0.983335 6.870307 10.480072 38 1 0 0.701983 5.856560 11.966864 39 1 0 3.172392 4.956705 8.560373 40 1 0 1.461702 5.952105 7.064895 41 1 0 1.964096 8.734181 2.460255 42 1 0 0.507703 10.988507 -0.889987 43 1 0 -1.569456 11.556174 0.430744 44 1 0 -0.968717 11.062319 4.851973 45 1 0 -0.299212 10.072567 6.164121 46 1 0 -0.480887 6.483537 3.640664 47 1 0 -2.257131 6.472959 3.592365 48 1 0 -1.339855 7.401341 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402610 3.892667 5.497204 2.810639 0.000000 6 N 5.873935 5.190205 6.102737 3.050006 1.348857 7 N 7.592630 5.337456 5.332953 4.367314 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323692 9 N 9.347558 12.624370 13.066374 8.946687 10.038234 10 C 7.160584 5.850448 5.962854 3.965367 2.078519 11 C 6.566299 4.031940 4.998050 3.704671 1.346617 12 C 4.052631 3.011241 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745307 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288835 9.528504 4.955535 5.850727 18 C 2.542776 6.302968 8.769447 4.044551 5.262194 19 C 8.187575 11.508577 12.173118 7.912797 9.039728 20 C 3.981366 7.578754 9.445940 4.705141 5.949940 21 C 4.703011 8.659505 10.782489 6.017747 6.920559 22 C 6.077384 9.882380 11.564390 6.897499 7.821474 23 C 6.762400 10.152224 11.145251 6.701485 7.876098 24 C 6.290489 9.251955 9.856550 5.552319 7.035986 25 C 4.973134 7.936508 8.936842 4.422031 6.025536 26 C 5.250403 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067487 30 C 6.915758 2.347666 3.612191 4.791646 4.657720 31 C 5.583094 1.357314 4.071554 3.680218 3.650597 32 H 7.942108 6.924692 6.600369 4.689059 3.120255 33 H 6.760037 3.424446 4.751294 4.184281 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174342 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199909 10.607932 6.017331 6.769671 37 H 4.429223 8.663766 11.308057 6.518857 7.163497 38 H 6.780965 10.743020 12.603870 7.916827 8.661678 39 H 7.116277 9.699089 9.699569 5.747091 7.376969 40 H 4.908821 7.322822 7.945543 3.584591 5.552040 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353746 2.558719 4.512693 5.761683 5.398411 44 H 4.128043 2.311027 6.100180 3.362675 2.074790 45 H 3.458508 3.834243 6.737502 2.732535 2.040991 46 H 4.225581 4.648896 5.545414 2.588090 5.124800 47 H 3.521838 4.385687 6.632688 3.925127 5.936079 48 H 4.644709 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019449 11.061552 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746190 0.000000 11 C 2.204717 1.319584 5.592614 11.178453 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273621 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160425 10.332938 6.692419 16 C 4.670914 6.373351 1.303110 8.881513 5.928006 17 C 5.933932 7.965155 2.304646 7.761420 7.254134 18 C 5.140736 7.267115 1.375900 6.858049 6.437782 19 C 8.085555 10.192713 6.473620 1.162818 8.901612 20 C 5.499938 7.730936 2.454549 5.391183 6.706128 21 C 6.380864 8.643389 3.723888 4.831690 7.550378 22 C 7.094435 9.343241 4.867315 3.508665 8.145969 23 C 7.033823 9.216217 5.076317 2.592560 7.976349 24 C 6.240096 8.360859 4.238349 3.511625 7.175108 25 C 5.423060 7.579030 2.857528 4.834712 6.499661 26 C 3.993690 4.247018 4.401535 11.272726 4.574386 27 C 4.331007 4.251178 5.169163 11.432371 4.625710 28 C 5.405816 4.795041 6.524592 12.744361 5.455670 29 C 6.107728 5.300754 7.194159 13.836081 6.161894 30 C 5.873920 5.293143 6.667718 13.713281 6.122795 31 C 4.886873 4.789405 5.334116 12.496527 5.381609 32 H 2.099530 2.149402 6.262754 9.416445 1.081321 33 H 3.232165 2.148167 6.087737 12.132074 3.144527 34 H 3.170852 4.892411 1.907554 8.095985 4.262600 35 H 5.080704 6.104597 3.318466 10.928647 6.122774 36 H 6.794610 8.857522 3.347900 7.720116 8.104342 37 H 6.739589 8.973682 4.064447 5.637740 7.944478 38 H 7.913281 10.150568 5.828676 3.485938 8.936256 39 H 6.520302 8.504395 4.881303 3.491962 7.321278 40 H 5.048311 7.074823 2.508210 5.652096 6.090956 41 H 4.104043 4.282639 4.916497 10.620897 4.393515 42 H 7.047735 6.010622 8.270984 14.835605 6.974906 43 H 6.678215 5.999574 7.427548 14.627652 6.913173 44 H 3.256400 3.979089 4.063102 10.900302 4.124873 45 H 2.506529 4.195760 2.736972 9.142543 3.746150 46 H 5.570236 6.812838 2.964500 9.588487 6.541281 47 H 6.602707 7.828140 3.475372 10.541070 7.667525 48 H 6.034205 6.809736 4.161719 11.278791 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150877 4.730083 4.783747 3.914677 4.694594 18 C 6.590861 4.327566 4.230882 3.663403 4.349264 19 C 10.221019 8.882979 8.861729 8.894289 9.233785 20 C 7.277393 5.294036 5.231031 4.918118 5.468128 21 C 8.253109 6.317521 6.466841 6.131351 6.768044 22 C 9.116555 7.394230 7.528693 7.325893 7.875904 23 C 9.111743 7.595110 7.563948 7.518565 7.907930 24 C 8.235294 6.768344 6.540724 6.572192 6.834902 25 C 7.275254 5.577298 5.290910 5.211966 5.527392 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426714 4.675318 31 C 3.591793 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156201 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809978 5.814142 34 H 4.282796 2.642696 1.921562 2.497050 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072151 5.684331 5.842789 4.953398 5.700147 37 H 8.499229 6.460296 6.755592 6.299393 7.056410 38 H 9.950473 8.249563 8.489065 8.260850 8.862812 39 H 8.485704 7.238757 6.889365 7.048737 7.169119 40 H 6.736985 5.109285 4.582962 4.582310 4.738359 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330247 6.088012 5.429666 6.191296 6.119750 43 H 4.920566 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709677 7.846603 6.941163 8.667684 6.993570 33 H 5.682925 7.575805 7.146217 11.145559 7.982348 34 H 2.442890 4.162610 3.138756 7.033588 3.729521 35 H 2.120641 4.268976 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940550 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251178 9.678274 6.859637 42 H 7.645709 10.047732 9.610018 13.848982 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095143 4.964205 9.808041 6.071054 45 H 2.547177 3.860271 3.476802 8.050809 4.410029 46 H 2.756530 4.804560 4.176134 8.526356 5.058087 47 H 2.705174 4.535850 4.423699 9.433420 5.598722 48 H 3.435112 5.728541 5.400637 10.196864 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082243 7.010790 28 C 10.027322 10.922801 10.652758 9.422821 8.377761 29 C 10.787114 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036676 10.119143 9.086600 7.831770 32 H 7.742208 8.164409 7.888677 7.145778 6.668389 33 H 8.991493 9.939587 9.986768 9.087226 8.046040 34 H 5.048911 5.935816 5.782127 4.674052 3.489232 35 H 6.796927 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973109 8.595514 7.334655 6.366737 42 H 11.866049 12.850357 12.678664 11.483593 10.378626 43 H 10.999375 12.151555 12.255784 11.218368 9.964485 44 H 7.016479 8.170932 8.492112 7.731335 6.503130 45 H 5.328558 6.429566 6.742502 6.043634 4.859919 46 H 6.422596 7.400973 7.263564 6.095617 4.868586 47 H 6.813658 7.961504 8.092918 7.108683 5.797735 48 H 7.822453 8.914986 8.895381 7.770267 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460640 6.260307 7.057606 7.125593 33 H 3.000160 3.427917 3.797834 3.820747 3.430400 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016888 9.192557 37 H 8.274261 9.082168 10.454834 11.099894 10.456301 38 H 9.984003 10.556219 11.941817 12.773661 12.313377 39 H 8.093607 8.125633 9.411449 10.547161 10.529601 40 H 5.852835 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421706 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888538 4.860061 0.000000 35 H 2.817954 7.099217 4.752654 3.499154 0.000000 36 H 7.822142 8.645514 8.506090 5.200997 5.216192 37 H 9.076261 8.204474 9.175977 5.577192 6.812331 38 H 10.968142 8.909799 10.780423 6.957706 8.937258 39 H 9.388504 7.201533 9.357893 4.970946 8.063243 40 H 7.082245 6.331644 7.461539 2.719900 5.603257 41 H 3.370755 5.081272 3.987884 3.169894 4.529554 42 H 3.392128 7.823616 4.583121 6.932386 6.068621 43 H 2.137027 7.935718 3.984638 6.554314 4.568290 44 H 2.780792 5.160712 2.713978 3.632726 2.584774 45 H 4.089255 4.593529 3.805506 2.543566 3.046169 46 H 4.263643 7.273946 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522329 48 H 3.087821 7.768084 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012454 7.276039 5.403245 42 H 11.085200 12.184457 13.844611 11.523563 9.463383 43 H 9.702893 11.103597 13.066258 11.494737 9.198124 44 H 5.982633 7.017740 8.972895 8.257090 6.076039 45 H 4.760314 5.417556 7.242163 6.630694 4.570604 46 H 5.820742 6.868737 8.433142 6.315157 3.972586 47 H 5.435613 7.015764 8.903288 7.513977 5.114634 48 H 6.733550 8.114913 9.912821 8.025281 5.639138 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937288 6.025597 4.930400 4.837825 48 H 3.563346 5.200212 4.599525 4.427169 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922169158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378429326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1625 131. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000420 -0.000003014 -0.000002105 2 9 -0.000000315 -0.000001436 -0.000000998 3 9 0.000002434 0.000002877 0.000001470 4 8 0.000000705 0.000000867 0.000000324 5 7 -0.000001760 0.000000647 0.000001017 6 7 -0.000002302 0.000001166 0.000001634 7 7 -0.000002730 0.000002269 0.000002239 8 7 0.000000369 -0.000000992 -0.000000471 9 7 -0.000000261 0.000001525 0.000001280 10 6 -0.000002869 0.000002292 0.000002147 11 6 -0.000002156 0.000001354 0.000001386 12 6 -0.000001403 -0.000000296 0.000000183 13 6 0.000000243 -0.000000169 -0.000000104 14 6 0.000000871 -0.000001200 -0.000001113 15 6 0.000002423 -0.000001025 -0.000001314 16 6 0.000000438 -0.000001680 -0.000001173 17 6 -0.000000372 -0.000002799 -0.000001803 18 6 -0.000000088 -0.000001431 -0.000001136 19 6 -0.000000305 0.000001091 0.000000819 20 6 -0.000000229 -0.000000829 -0.000000563 21 6 -0.000001032 -0.000001269 -0.000000809 22 6 -0.000001137 -0.000000650 -0.000000191 23 6 -0.000000233 0.000000387 0.000000371 24 6 0.000000556 0.000000885 0.000000399 25 6 0.000000432 0.000000305 0.000000035 26 6 0.000000585 0.000000391 0.000000147 27 6 0.000001482 0.000001396 0.000000631 28 6 0.000001735 0.000001876 0.000000726 29 6 0.000001349 0.000001147 0.000000533 30 6 0.000000793 -0.000000008 -0.000000155 31 6 0.000000341 -0.000000249 -0.000000524 32 1 -0.000003024 0.000002920 0.000002838 33 1 -0.000002080 0.000000863 0.000001147 34 1 0.000000461 0.000000479 0.000000257 35 1 0.000000453 -0.000001858 -0.000001465 36 1 -0.000000916 -0.000003292 -0.000002162 37 1 -0.000001605 -0.000002161 -0.000001145 38 1 -0.000001668 -0.000001046 -0.000000303 39 1 0.000001154 0.000001737 0.000000958 40 1 0.000001204 0.000000613 0.000000189 41 1 0.000001663 0.000001929 0.000001043 42 1 0.000001745 0.000001444 0.000000647 43 1 0.000000526 -0.000000582 -0.000000490 44 1 -0.000001750 -0.000000988 -0.000000235 45 1 -0.000001707 -0.000000660 -0.000000034 46 1 0.000002808 -0.000000301 -0.000000898 47 1 0.000002823 -0.000001779 -0.000001971 48 1 0.000002771 -0.000000745 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001412 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 0.000000061 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=-1.03D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.29942888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.095401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972880 6.691882 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437555 9.519139 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078649 10.843444 5.978889 7 7 0 2.756055 12.416620 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289774 11.927159 10 6 0 3.051729 11.639096 5.571725 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149022 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294468 8.052827 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020132 4.760552 11.221766 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039615 5.337498 10.355806 24 6 0 2.257462 5.370841 8.971708 25 6 0 1.301099 5.929650 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121479 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009167 11.663282 6.073703 33 1 0 0.888002 12.447578 3.438020 34 1 0 0.883795 7.976142 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099963 8.970158 37 1 0 -0.983359 6.870283 10.480065 38 1 0 0.701964 5.856558 11.966867 39 1 0 3.172413 4.956752 8.560392 40 1 0 1.461719 5.952128 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988530 -0.889978 43 1 0 -1.569449 11.556204 0.430763 44 1 0 -0.968703 11.062310 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640646 47 1 0 -2.257152 6.472971 3.592357 48 1 0 -1.339876 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892660 5.497195 2.810642 0.000000 6 N 5.873979 5.190198 6.102713 3.050001 1.348857 7 N 7.592664 5.337440 5.332945 4.367327 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624358 13.066384 8.946687 10.038203 10 C 7.160627 5.850436 5.962829 3.965371 2.078518 11 C 6.566328 4.031925 4.998053 3.704684 1.346617 12 C 4.052660 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955543 5.850755 18 C 2.542776 6.302968 8.769452 4.044556 5.262201 19 C 8.187575 11.508566 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762399 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856556 5.552314 7.035954 25 C 4.973135 7.936503 8.936847 4.422026 6.025512 26 C 5.250413 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578212 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915768 2.347666 3.612191 4.791647 4.657709 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942154 6.924679 6.600335 4.689060 3.120254 33 H 6.760056 3.424427 4.751315 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174340 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769705 37 H 4.429220 8.663760 11.308067 6.518868 7.163510 38 H 6.780963 10.743011 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699573 5.747082 7.376926 40 H 4.908822 7.322818 7.945544 3.584579 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030359 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128066 2.311031 6.100186 3.362675 2.074789 45 H 3.458549 3.834250 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385689 6.632689 3.925127 5.936079 48 H 4.644692 3.483509 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460159 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332965 6.692419 16 C 4.670926 6.373361 1.303110 8.881513 5.928018 17 C 5.933973 7.965188 2.304645 7.761419 7.254175 18 C 5.140751 7.267129 1.375899 6.858049 6.437801 19 C 8.085527 10.192697 6.473620 1.162818 8.901592 20 C 5.499940 7.730941 2.454549 5.391183 6.706136 21 C 6.380878 8.643403 3.723887 4.831690 7.550398 22 C 7.094438 9.343246 4.867314 3.508665 8.145978 23 C 7.033802 9.216206 5.076317 2.592560 7.976337 24 C 6.240059 8.360838 4.238350 3.511626 7.175080 25 C 5.423032 7.579016 2.857529 4.834713 6.499642 26 C 3.993677 4.247011 4.401534 11.272723 4.574373 27 C 4.330988 4.251174 5.169165 11.432374 4.625693 28 C 5.405794 4.795030 6.524595 12.744366 5.455647 29 C 6.107706 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293120 6.667718 13.713276 6.122771 31 C 4.886860 4.789389 5.334115 12.496521 5.381592 32 H 2.099530 2.149401 6.262757 9.416421 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170846 4.892418 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794660 8.857563 3.347899 7.720114 8.104393 37 H 6.739621 8.973708 4.064445 5.637740 7.944515 38 H 7.913291 10.150579 5.828675 3.485938 8.936274 39 H 6.520247 8.504360 4.881305 3.491963 7.321230 40 H 5.048268 7.074799 2.508214 5.652096 6.090921 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047712 6.010600 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427548 14.627644 6.913149 44 H 3.256401 3.979086 4.063083 10.900265 4.124872 45 H 2.506531 4.195759 2.736954 9.142501 3.746152 46 H 5.570233 6.812844 2.964518 9.588522 6.541282 47 H 6.602707 7.828142 3.475387 10.541103 7.667526 48 H 6.034199 6.809735 4.161731 11.278819 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783755 3.914677 4.694586 18 C 6.590869 4.327564 4.230883 3.663404 4.349270 19 C 10.220998 8.882950 8.861722 8.894292 9.233810 20 C 7.277391 5.294023 5.231029 4.918120 5.468142 21 C 8.253113 6.317512 6.466841 6.131351 6.768053 22 C 9.116552 7.394214 7.528691 7.325894 7.875919 23 C 9.111727 7.595085 7.563942 7.518568 7.907953 24 C 8.235271 6.768313 6.540715 6.572197 6.834930 25 C 7.275237 5.577271 5.290903 5.211971 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705521 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700137 37 H 8.499242 6.460295 6.755595 6.299391 7.056413 38 H 9.950473 8.249550 8.489065 8.260851 8.862824 39 H 8.485672 7.238720 6.889353 7.048743 7.169151 40 H 6.736962 5.109255 4.582951 4.582317 4.738389 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119752 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846650 6.941186 8.667666 6.993583 33 H 5.682926 7.575820 7.146219 11.145539 7.982343 34 H 2.442893 4.162620 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964195 9.808006 6.071034 45 H 2.547184 3.860296 3.476799 8.050770 4.410010 46 H 2.756531 4.804554 4.176143 8.526390 5.058106 47 H 2.705173 4.535835 4.423703 9.433450 5.598737 48 H 3.435112 5.728534 5.400643 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465435 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036673 10.119138 9.086595 7.831767 32 H 7.742237 8.164427 7.888668 7.145748 6.668369 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674047 3.489227 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999372 12.151550 12.255779 11.218364 9.964483 44 H 7.016460 8.170907 8.492080 7.731301 6.503101 45 H 5.328544 6.429543 6.742467 6.043593 4.859883 46 H 6.422613 7.400996 7.263595 6.095652 4.868617 47 H 6.813667 7.961520 8.092945 7.108716 5.797764 48 H 7.822463 8.915001 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057574 7.125566 33 H 3.000166 3.427935 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093601 8.125631 9.411450 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684738 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888538 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822151 8.645573 8.506110 5.201007 5.216192 37 H 9.076260 8.204522 9.175980 5.577202 6.812323 38 H 10.968139 8.909827 10.780416 6.957713 8.937252 39 H 9.388498 7.201480 9.357868 4.970936 8.063245 40 H 7.082242 6.331607 7.461522 2.719887 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823580 4.583123 6.932386 6.068623 43 H 2.137027 7.935691 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584770 45 H 4.089258 4.593531 3.805503 2.543554 3.046175 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506654 6.753646 3.897126 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085207 12.184461 13.844614 11.523564 9.463384 43 H 9.702901 11.103594 13.066253 11.494732 9.198123 44 H 5.982648 7.017728 8.972872 8.257052 6.076009 45 H 4.760345 5.417555 7.242144 6.630645 4.570564 46 H 5.820733 6.868746 8.433163 6.315197 3.972623 47 H 5.435593 7.015763 8.903300 7.514018 5.114671 48 H 6.733540 8.114916 9.912834 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921034708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377294903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000029 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3603 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000229 -0.000003066 -0.000002115 2 9 -0.000000334 -0.000001446 -0.000000897 3 9 0.000002400 0.000002894 0.000001472 4 8 0.000000690 0.000000708 0.000000480 5 7 -0.000002255 0.000000724 0.000000988 6 7 -0.000002176 0.000001538 0.000001425 7 7 -0.000002587 0.000002171 0.000002340 8 7 0.000000331 -0.000000885 -0.000000919 9 7 -0.000000382 0.000001612 0.000001157 10 6 -0.000002468 0.000002248 0.000002355 11 6 -0.000002307 0.000001150 0.000001468 12 6 -0.000001409 -0.000000379 0.000000013 13 6 0.000000238 0.000000024 -0.000000104 14 6 0.000000821 -0.000001243 -0.000001073 15 6 0.000002439 -0.000000997 -0.000001318 16 6 0.000000351 -0.000001575 -0.000001290 17 6 -0.000000589 -0.000002557 -0.000001724 18 6 -0.000000155 -0.000001551 -0.000001037 19 6 -0.000000276 0.000001009 0.000000862 20 6 -0.000000170 -0.000000866 -0.000000572 21 6 -0.000000979 -0.000001328 -0.000000620 22 6 -0.000000983 -0.000000700 -0.000000258 23 6 -0.000000298 0.000000443 0.000000373 24 6 0.000000500 0.000000899 0.000000525 25 6 0.000000640 0.000000231 0.000000053 26 6 0.000000755 0.000000233 0.000000000 27 6 0.000001306 0.000001452 0.000000710 28 6 0.000001727 0.000001782 0.000000971 29 6 0.000001535 0.000001098 0.000000395 30 6 0.000000734 0.000000041 -0.000000217 31 6 0.000000408 -0.000000463 -0.000000214 32 1 -0.000002989 0.000002975 0.000002861 33 1 -0.000002083 0.000000907 0.000001135 34 1 0.000000597 0.000000497 0.000000162 35 1 0.000000436 -0.000001888 -0.000001468 36 1 -0.000000914 -0.000003314 -0.000002127 37 1 -0.000001637 -0.000002136 -0.000001119 38 1 -0.000001666 -0.000001039 -0.000000351 39 1 0.000001125 0.000001729 0.000000967 40 1 0.000001185 0.000000609 0.000000129 41 1 0.000001584 0.000002035 0.000001007 42 1 0.000001737 0.000001473 0.000000601 43 1 0.000000424 -0.000000523 -0.000000529 44 1 -0.000001755 -0.000000953 -0.000000271 45 1 -0.000001726 -0.000000692 -0.000000097 46 1 0.000002784 -0.000000303 -0.000000924 47 1 0.000002831 -0.000001799 -0.000001981 48 1 0.000002788 -0.000000780 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000051 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= -1.36D-12 DEPred=-1.10D-11 R= 1.25D-01 Trust test= 1.25D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.80320226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.107464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972910 6.691892 2 9 0 -2.042503 10.785546 2.824363 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088605 11.135385 5.110542 6 7 0 2.078627 10.843466 5.978906 7 7 0 2.756051 12.416625 4.498239 8 7 0 -0.525809 7.362373 6.471546 9 7 0 3.815699 4.289738 11.927142 10 6 0 3.051712 11.639113 5.571746 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149033 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189698 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201013 7.294498 8.052837 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020129 4.760524 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433763 10.050954 22 6 0 0.860689 5.874087 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257455 5.370820 8.971698 25 6 0 1.301094 5.929639 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121472 30 6 0 -0.782146 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139853 32 1 0 4.009144 11.663304 6.073736 33 1 0 0.888011 12.447574 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738605 7.100004 8.970171 37 1 0 -0.983342 6.870299 10.480069 38 1 0 0.701977 5.856558 11.966864 39 1 0 3.172399 4.956721 8.560378 40 1 0 1.461708 5.952114 7.064898 41 1 0 1.964093 8.734177 2.460251 42 1 0 0.507701 10.988512 -0.889985 43 1 0 -1.569455 11.556182 0.430749 44 1 0 -0.968713 11.062317 4.851977 45 1 0 -0.299207 10.072563 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257136 6.472963 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892665 5.497203 2.810639 0.000000 6 N 5.873947 5.190203 6.102733 3.050004 1.348857 7 N 7.592640 5.337453 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347557 12.624367 13.066377 8.946687 10.038225 10 C 7.160596 5.850446 5.962851 3.965367 2.078519 11 C 6.566309 4.031937 4.998053 3.704674 1.346617 12 C 4.052640 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745301 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288837 9.528506 4.955537 5.850735 18 C 2.542776 6.302968 8.769448 4.044552 5.262195 19 C 8.187575 11.508574 12.173121 7.912798 9.039720 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782492 6.017749 6.920559 22 C 6.077384 9.882377 11.564393 6.897501 7.821472 23 C 6.762400 10.152221 11.145253 6.701485 7.876091 24 C 6.290489 9.251952 9.856551 5.552317 7.035976 25 C 4.973134 7.936506 8.936843 4.422029 6.025528 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650596 32 H 7.942120 6.924689 6.600364 4.689058 3.120255 33 H 6.760044 3.424443 4.751301 4.184285 2.135287 34 H 4.108080 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017333 6.769681 37 H 4.429222 8.663764 11.308061 6.518861 7.163501 38 H 6.780964 10.743017 12.603874 7.916830 8.661677 39 H 7.116277 9.699086 9.699569 5.747088 7.376955 40 H 4.908821 7.322820 7.945542 3.584587 5.552028 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353749 2.558719 4.512693 5.761683 5.398409 44 H 4.128051 2.311027 6.100181 3.362675 2.074790 45 H 3.458519 3.834243 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545413 2.588090 5.124800 47 H 3.521829 4.385688 6.632687 3.925127 5.936079 48 H 4.644704 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019439 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178446 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820098 3.160429 10.332945 6.692419 16 C 4.670916 6.373354 1.303110 8.881513 5.928008 17 C 5.933943 7.965164 2.304646 7.761420 7.254144 18 C 5.140738 7.267118 1.375900 6.858050 6.437786 19 C 8.085546 10.192706 6.473620 1.162818 8.901604 20 C 5.499937 7.730935 2.454549 5.391183 6.706128 21 C 6.380867 8.643392 3.723888 4.831690 7.550382 22 C 7.094435 9.343241 4.867315 3.508665 8.145969 23 C 7.033816 9.216212 5.076317 2.592560 7.976343 24 C 6.240083 8.360850 4.238349 3.511625 7.175097 25 C 5.423050 7.579023 2.857528 4.834713 6.499653 26 C 3.993687 4.247017 4.401534 11.272725 4.574384 27 C 4.331004 4.251178 5.169163 11.432372 4.625708 28 C 5.405813 4.795041 6.524592 12.744363 5.455667 29 C 6.107724 5.300752 7.194159 13.836081 6.161890 30 C 5.873917 5.293140 6.667718 13.713280 6.122791 31 C 4.886870 4.789403 5.334116 12.496526 5.381606 32 H 2.099530 2.149402 6.262752 9.416435 1.081321 33 H 3.232165 2.148167 6.087735 12.132067 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262599 35 H 5.080704 6.104596 3.318465 10.928646 6.122774 36 H 6.794623 8.857533 3.347899 7.720115 8.104356 37 H 6.739598 8.973689 4.064447 5.637740 7.944488 38 H 7.913284 10.150570 5.828676 3.485938 8.936259 39 H 6.520284 8.504381 4.881304 3.491962 7.321260 40 H 5.048296 7.074813 2.508211 5.652096 6.090942 41 H 4.104041 4.282641 4.916498 10.620900 4.393514 42 H 7.047732 6.010620 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427547 14.627650 6.913169 44 H 3.256401 3.979089 4.063097 10.900293 4.124873 45 H 2.506529 4.195760 2.736967 9.142533 3.746151 46 H 5.570235 6.812840 2.964505 9.588496 6.541281 47 H 6.602706 7.828141 3.475376 10.541079 7.667525 48 H 6.034204 6.809736 4.161722 11.278798 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730089 4.783749 3.914677 4.694591 18 C 6.590863 4.327566 4.230882 3.663404 4.349265 19 C 10.221012 8.882972 8.861727 8.894290 9.233792 20 C 7.277392 5.294033 5.231030 4.918119 5.468131 21 C 8.253110 6.317519 6.466841 6.131351 6.768046 22 C 9.116554 7.394227 7.528693 7.325894 7.875908 23 C 9.111737 7.595104 7.563947 7.518566 7.907936 24 C 8.235286 6.768336 6.540721 6.572193 6.834910 25 C 7.275247 5.577290 5.290908 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165970 4.686673 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072160 5.684338 5.842793 4.953398 5.700144 37 H 8.499233 6.460297 6.755593 6.299392 7.056410 38 H 9.950473 8.249561 8.489066 8.260850 8.862815 39 H 8.485693 7.238747 6.889361 7.048739 7.169128 40 H 6.736976 5.109276 4.582958 4.582312 4.738367 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577331 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715334 32 H 6.709679 7.846614 6.941167 8.667676 6.993571 33 H 5.682926 7.575811 7.146217 11.145553 7.982346 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964204 9.808033 6.071050 45 H 2.547179 3.860279 3.476801 8.050799 4.410025 46 H 2.756530 4.804558 4.176136 8.526365 5.058092 47 H 2.705174 4.535845 4.423699 9.433428 5.598726 48 H 3.435112 5.728539 5.400639 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027324 10.922803 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086598 7.831769 32 H 7.742213 8.164411 7.888671 7.145765 6.668379 33 H 8.991493 9.939585 9.986762 9.087219 8.046034 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973112 8.595516 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378625 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016475 8.170927 8.492104 7.731327 6.503123 45 H 5.328556 6.429561 6.742494 6.043624 4.859909 46 H 6.422600 7.400979 7.263573 6.095627 4.868594 47 H 6.813660 7.961508 8.092925 7.108692 5.797743 48 H 7.822456 8.914989 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260302 7.057601 7.125589 33 H 3.000162 3.427923 3.797839 3.820750 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274262 9.082171 10.454837 11.099896 10.456302 38 H 9.984003 10.556222 11.941819 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529599 40 H 5.852832 6.089157 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888536 4.860062 0.000000 35 H 2.817955 7.099216 4.752653 3.499155 0.000000 36 H 7.822145 8.645529 8.506097 5.201000 5.216192 37 H 9.076261 8.204486 9.175979 5.577195 6.812329 38 H 10.968141 8.909804 10.780422 6.957709 8.937257 39 H 9.388502 7.201513 9.357884 4.970943 8.063244 40 H 7.082244 6.331629 7.461532 2.719895 5.603258 41 H 3.370755 5.081269 3.987891 3.169895 4.529553 42 H 3.392128 7.823610 4.583123 6.932386 6.068621 43 H 2.137027 7.935713 3.984636 6.554315 4.568290 44 H 2.780793 5.160712 2.713977 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440393 8.506652 6.753647 3.897121 2.522329 48 H 3.087821 7.768082 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276038 5.403243 42 H 11.085201 12.184459 13.844612 11.523563 9.463382 43 H 9.702895 11.103597 13.066257 11.494735 9.198123 44 H 5.982640 7.017739 8.972891 8.257080 6.076031 45 H 4.760324 5.417558 7.242160 6.630681 4.570593 46 H 5.820739 6.868739 8.433148 6.315168 3.972596 47 H 5.435606 7.015763 8.903291 7.513988 5.114644 48 H 6.733547 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921630903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377891122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2767 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3567 1024. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000325 -0.000003044 -0.000002108 2 9 -0.000000324 -0.000001433 -0.000000998 3 9 0.000002434 0.000002880 0.000001460 4 8 0.000000674 0.000000863 0.000000339 5 7 -0.000001774 0.000000686 0.000001025 6 7 -0.000002319 0.000001186 0.000001604 7 7 -0.000002702 0.000002283 0.000002226 8 7 0.000000373 -0.000000960 -0.000000630 9 7 -0.000000319 0.000001565 0.000001226 10 6 -0.000002858 0.000002272 0.000002166 11 6 -0.000002205 0.000001298 0.000001407 12 6 -0.000001385 -0.000000319 0.000000171 13 6 0.000000266 -0.000000111 -0.000000128 14 6 0.000000839 -0.000001219 -0.000001077 15 6 0.000002425 -0.000001016 -0.000001315 16 6 0.000000369 -0.000001643 -0.000001222 17 6 -0.000000464 -0.000002750 -0.000001799 18 6 -0.000000125 -0.000001459 -0.000001037 19 6 -0.000000122 0.000000972 0.000000980 20 6 -0.000000218 -0.000000832 -0.000000554 21 6 -0.000001038 -0.000001279 -0.000000774 22 6 -0.000001203 -0.000000620 -0.000000166 23 6 -0.000000312 0.000000436 0.000000316 24 6 0.000000572 0.000000884 0.000000322 25 6 0.000000470 0.000000299 0.000000027 26 6 0.000000670 0.000000365 0.000000100 27 6 0.000001410 0.000001418 0.000000657 28 6 0.000001750 0.000001834 0.000000804 29 6 0.000001395 0.000001136 0.000000490 30 6 0.000000745 0.000000017 -0.000000157 31 6 0.000000384 -0.000000307 -0.000000434 32 1 -0.000003011 0.000002925 0.000002844 33 1 -0.000002076 0.000000877 0.000001151 34 1 0.000000476 0.000000491 0.000000245 35 1 0.000000471 -0.000001884 -0.000001457 36 1 -0.000000915 -0.000003299 -0.000002154 37 1 -0.000001610 -0.000002160 -0.000001135 38 1 -0.000001658 -0.000001052 -0.000000287 39 1 0.000001177 0.000001726 0.000000965 40 1 0.000001208 0.000000611 0.000000160 41 1 0.000001641 0.000001955 0.000001026 42 1 0.000001745 0.000001458 0.000000624 43 1 0.000000503 -0.000000562 -0.000000502 44 1 -0.000001729 -0.000000996 -0.000000231 45 1 -0.000001709 -0.000000657 -0.000000044 46 1 0.000002802 -0.000000303 -0.000000904 47 1 0.000002830 -0.000001778 -0.000001975 48 1 0.000002772 -0.000000754 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001412 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 0.000000053 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= 1.82D-11 DEPred=-6.11D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.63503567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.516680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972871 6.691879 2 9 0 -2.042495 10.785561 2.824378 3 9 0 2.437551 9.519137 0.032416 4 8 0 1.047521 8.397413 4.476811 5 7 0 1.088620 11.135370 5.110540 6 7 0 2.078654 10.843437 5.978885 7 7 0 2.756059 12.416616 4.498229 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289785 11.927164 10 6 0 3.051734 11.639089 5.571721 11 6 0 1.512235 12.064736 4.232926 12 6 0 -0.149019 10.399690 5.133799 13 6 0 -0.089733 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367159 7.088611 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294459 8.052823 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020133 4.760560 11.221769 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086661 6.433754 10.050953 22 6 0 0.860678 5.874090 10.893471 23 6 0 2.039616 5.337504 10.355809 24 6 0 2.257466 5.370850 8.971710 25 6 0 1.301102 5.929656 8.137435 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829059 0.722527 29 6 0 0.361939 10.624961 0.121479 30 6 0 -0.782142 10.938189 0.849599 31 6 0 -0.919447 10.450147 2.139863 32 1 0 4.009174 11.663272 6.073697 33 1 0 0.888003 12.447580 3.438025 34 1 0 0.883796 7.976141 5.342360 35 1 0 -2.247597 8.940689 4.114307 36 1 0 -2.738622 7.099950 8.970153 37 1 0 -0.983366 6.870275 10.480063 38 1 0 0.701959 5.856556 11.966868 39 1 0 3.172419 4.956767 8.560396 40 1 0 1.461723 5.952137 7.064906 41 1 0 1.964085 8.734166 2.460241 42 1 0 0.507699 10.988533 -0.889977 43 1 0 -1.569448 11.556210 0.430768 44 1 0 -0.968700 11.062309 4.851996 45 1 0 -0.299184 10.072545 6.164130 46 1 0 -0.480911 6.483537 3.640643 47 1 0 -2.257155 6.472974 3.592355 48 1 0 -1.339880 7.401357 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402652 3.892658 5.497196 2.810642 0.000000 6 N 5.873988 5.190197 6.102710 3.050000 1.348857 7 N 7.592672 5.337437 5.332947 4.367328 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347558 12.624355 13.066386 8.946687 10.038196 10 C 7.160635 5.850434 5.962828 3.965370 2.078518 11 C 6.566335 4.031923 4.998056 3.704686 1.346617 12 C 4.052667 3.011242 5.787040 2.423315 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745285 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234385 17 C 1.716066 6.288845 9.528511 4.955546 5.850760 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173129 7.912797 9.039694 20 C 3.981365 7.578748 9.445948 4.705145 5.949932 21 C 4.703009 8.659498 10.782501 6.017756 6.920561 22 C 6.077383 9.882370 11.564403 6.897507 7.821465 23 C 6.762400 10.152212 11.145261 6.701486 7.876070 24 C 6.290490 9.251944 9.856556 5.552312 7.035945 25 C 4.973135 7.936500 8.936846 4.422024 6.025504 26 C 5.250414 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584555 29 C 7.841017 3.621154 2.353497 4.939727 5.067475 30 C 6.915769 2.347666 3.612191 4.791646 4.657708 31 C 5.583107 1.357314 4.071554 3.680218 3.650587 32 H 7.942163 6.924677 6.600333 4.689058 3.120254 33 H 6.760062 3.424425 4.751321 4.184301 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017343 6.769713 37 H 4.429219 8.663760 11.308071 6.518872 7.163514 38 H 6.780963 10.743009 12.603885 7.916838 8.661675 39 H 7.116278 9.699077 9.699572 5.747078 7.376914 40 H 4.908823 7.322815 7.945543 3.584575 5.551996 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353758 2.558719 4.512692 5.761683 5.398398 44 H 4.128073 2.311030 6.100187 3.362675 2.074789 45 H 3.458557 3.834249 6.737499 2.732532 2.040992 46 H 4.225561 4.648897 5.545412 2.588089 5.124800 47 H 3.521801 4.385690 6.632688 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341137 0.000000 9 N 9.019408 11.061524 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746156 0.000000 11 C 2.204717 1.319584 5.592608 11.178423 2.084132 12 C 2.423553 3.593246 3.340184 9.959909 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160441 10.332970 6.692418 16 C 4.670927 6.373362 1.303110 8.881514 5.928019 17 C 5.933980 7.965194 2.304645 7.761420 7.254182 18 C 5.140753 7.267131 1.375900 6.858050 6.437803 19 C 8.085518 10.192690 6.473621 1.162818 8.901584 20 C 5.499938 7.730940 2.454549 5.391183 6.706134 21 C 6.380880 8.643405 3.723887 4.831690 7.550401 22 C 7.094437 9.343246 4.867315 3.508666 8.145978 23 C 7.033796 9.216201 5.076318 2.592560 7.976330 24 C 6.240047 8.360829 4.238350 3.511626 7.175069 25 C 5.423022 7.579009 2.857529 4.834713 6.499633 26 C 3.993675 4.247011 4.401534 11.272722 4.574372 27 C 4.330986 4.251175 5.169165 11.432375 4.625692 28 C 5.405792 4.795030 6.524594 12.744366 5.455645 29 C 6.107704 5.300733 7.194160 13.836081 6.161865 30 C 5.873901 5.293119 6.667717 13.713275 6.122769 31 C 4.886858 4.789388 5.334115 12.496519 5.381590 32 H 2.099530 2.149401 6.262755 9.416411 1.081321 33 H 3.232166 2.148167 6.087729 12.132045 3.144527 34 H 3.170842 4.892418 1.907554 8.095984 4.262599 35 H 5.080704 6.104592 3.318464 10.928645 6.122772 36 H 6.794669 8.857571 3.347899 7.720114 8.104403 37 H 6.739628 8.973713 4.064445 5.637740 7.944522 38 H 7.913293 10.150581 5.828675 3.485938 8.936276 39 H 6.520231 8.504347 4.881306 3.491963 7.321214 40 H 5.048254 7.074789 2.508214 5.652096 6.090908 41 H 4.104024 4.282647 4.916500 10.620906 4.393503 42 H 7.047710 6.010599 8.270986 14.835606 6.974875 43 H 6.678196 5.999546 7.427547 14.627643 6.913147 44 H 3.256402 3.979086 4.063080 10.900258 4.124872 45 H 2.506532 4.195760 2.736950 9.142494 3.746152 46 H 5.570232 6.812845 2.964522 9.588529 6.541281 47 H 6.602706 7.828142 3.475390 10.541110 7.667525 48 H 6.034198 6.809735 4.161733 11.278824 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803919 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506309 1.501619 2.481513 17 C 7.150907 4.730105 4.783758 3.914677 4.694584 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220992 8.882944 8.861721 8.894293 9.233815 20 C 7.277390 5.294020 5.231028 4.918121 5.468144 21 C 8.253113 6.317511 6.466842 6.131351 6.768055 22 C 9.116551 7.394212 7.528691 7.325895 7.875922 23 C 9.111722 7.595079 7.563941 7.518568 7.907957 24 C 8.235263 6.768306 6.540712 6.572197 6.834935 25 C 7.275231 5.577265 5.290900 5.211971 5.527421 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686672 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240303 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156196 6.579650 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072187 5.684359 5.842802 4.953398 5.700134 37 H 8.499246 6.460297 6.755597 6.299391 7.056413 38 H 9.950473 8.249549 8.489066 8.260851 8.862826 39 H 8.485661 7.238711 6.889350 7.048744 7.169157 40 H 6.736953 5.109246 4.582948 4.582318 4.738395 41 H 3.799905 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920546 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955940 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446383 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709603 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715332 32 H 6.709692 7.846658 6.941189 8.667657 6.993582 33 H 5.682927 7.575824 7.146219 11.145534 7.982341 34 H 2.442894 4.162622 3.138764 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375471 5.095157 4.964194 9.807999 6.071031 45 H 2.547185 3.860302 3.476798 8.050762 4.410006 46 H 2.756531 4.804552 4.176145 8.526397 5.058110 47 H 2.705172 4.535832 4.423704 9.433457 5.598740 48 H 3.435112 5.728532 5.400643 10.196896 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640953 9.537852 9.292108 8.082243 7.010789 28 C 10.027330 10.922809 10.652764 9.422823 8.377763 29 C 10.787118 11.783689 11.641018 10.465434 9.337209 30 C 10.268327 11.367643 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742241 8.164428 7.888661 7.145736 6.668360 33 H 8.991490 9.939577 9.986747 9.087200 8.046020 34 H 5.048920 5.935822 5.782127 4.674045 3.489225 35 H 6.796921 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973122 8.595522 7.334657 6.366738 42 H 11.866054 12.850360 12.678667 11.483593 10.378627 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016458 8.170904 8.492074 7.731294 6.503095 45 H 5.328543 6.429540 6.742461 6.043584 4.859875 46 H 6.422615 7.401000 7.263601 6.095659 4.868623 47 H 6.813669 7.961523 8.092950 7.108723 5.797771 48 H 7.822465 8.915003 8.895408 7.770299 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260274 7.057571 7.125563 33 H 3.000169 3.427941 3.797854 3.820754 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192567 37 H 8.274266 9.082179 10.454844 11.099899 10.456302 38 H 9.984005 10.556229 11.941826 12.773666 12.313375 39 H 8.093598 8.125629 9.411448 10.547158 10.529595 40 H 5.852827 6.089154 7.434671 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666549 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888536 4.860070 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645584 8.506115 5.201010 5.216192 37 H 9.076261 8.204531 9.175982 5.577205 6.812323 38 H 10.968138 8.909831 10.780416 6.957715 8.937252 39 H 9.388495 7.201461 9.357859 4.970933 8.063245 40 H 7.082240 6.331593 7.461515 2.719882 5.603262 41 H 3.370755 5.081252 3.987914 3.169896 4.529553 42 H 3.392128 7.823577 4.583127 6.932386 6.068623 43 H 2.137027 7.935688 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046176 46 H 4.263643 7.273945 6.122482 2.643129 3.063190 47 H 4.440395 8.506653 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195430 8.745233 10.012470 7.276037 5.403239 42 H 11.085208 12.184462 13.844615 11.523562 9.463383 43 H 9.702902 11.103595 13.066252 11.494730 9.198121 44 H 5.982653 7.017728 8.972869 8.257043 6.076002 45 H 4.760352 5.417557 7.242142 6.630635 4.570554 46 H 5.820730 6.868747 8.433167 6.315206 3.972631 47 H 5.435588 7.015761 8.903302 7.514027 5.114679 48 H 6.733537 8.114916 9.912836 8.025320 5.639172 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025601 4.930397 4.837830 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920777930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377038163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3070 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000217 -0.000003057 -0.000002113 2 9 -0.000000291 -0.000001462 -0.000000925 3 9 0.000002418 0.000002889 0.000001465 4 8 0.000000717 0.000000731 0.000000451 5 7 -0.000002169 0.000000789 0.000000971 6 7 -0.000002190 0.000001506 0.000001450 7 7 -0.000002679 0.000002186 0.000002269 8 7 0.000000377 -0.000000910 -0.000000913 9 7 -0.000000368 0.000001607 0.000001169 10 6 -0.000002509 0.000002211 0.000002393 11 6 -0.000002275 0.000001146 0.000001466 12 6 -0.000001355 -0.000000380 0.000000015 13 6 0.000000202 -0.000000025 -0.000000102 14 6 0.000000802 -0.000001233 -0.000001076 15 6 0.000002414 -0.000000983 -0.000001315 16 6 0.000000304 -0.000001577 -0.000001268 17 6 -0.000000604 -0.000002542 -0.000001760 18 6 -0.000000141 -0.000001554 -0.000001023 19 6 -0.000000394 0.000001077 0.000000759 20 6 -0.000000176 -0.000000854 -0.000000555 21 6 -0.000000969 -0.000001339 -0.000000612 22 6 -0.000000916 -0.000000731 -0.000000291 23 6 -0.000000265 0.000000422 0.000000368 24 6 0.000000505 0.000000885 0.000000631 25 6 0.000000676 0.000000217 0.000000066 26 6 0.000000682 0.000000278 0.000000023 27 6 0.000001338 0.000001433 0.000000712 28 6 0.000001748 0.000001792 0.000000925 29 6 0.000001467 0.000001129 0.000000415 30 6 0.000000730 0.000000018 -0.000000163 31 6 0.000000369 -0.000000409 -0.000000279 32 1 -0.000002973 0.000002979 0.000002871 33 1 -0.000002070 0.000000901 0.000001149 34 1 0.000000581 0.000000480 0.000000196 35 1 0.000000449 -0.000001896 -0.000001469 36 1 -0.000000914 -0.000003311 -0.000002120 37 1 -0.000001637 -0.000002136 -0.000001123 38 1 -0.000001670 -0.000001036 -0.000000364 39 1 0.000001096 0.000001740 0.000000968 40 1 0.000001180 0.000000609 0.000000120 41 1 0.000001615 0.000002016 0.000001022 42 1 0.000001743 0.000001466 0.000000604 43 1 0.000000455 -0.000000546 -0.000000519 44 1 -0.000001783 -0.000000942 -0.000000282 45 1 -0.000001738 -0.000000700 -0.000000072 46 1 0.000002798 -0.000000313 -0.000000921 47 1 0.000002846 -0.000001789 -0.000001984 48 1 0.000002791 -0.000000780 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000049 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 3.41D-11 DEPred=-9.52D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.05033861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.225917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978905 7 7 0 2.756052 12.416624 4.498238 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289741 11.927144 10 6 0 3.051714 11.639111 5.571744 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760526 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433761 10.050954 22 6 0 0.860687 5.874085 10.893467 23 6 0 2.039614 5.337483 10.355798 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663302 6.073733 33 1 0 0.888011 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983345 6.870294 10.480069 38 1 0 0.701974 5.856555 11.966864 39 1 0 3.172402 4.956727 8.560380 40 1 0 1.461710 5.952118 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480894 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497204 2.810640 0.000000 6 N 5.873950 5.190202 6.102732 3.050004 1.348857 7 N 7.592642 5.337451 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066378 8.946687 10.038223 10 C 7.160599 5.850445 5.962850 3.965367 2.078519 11 C 6.566310 4.031936 4.998054 3.704674 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807809 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173122 7.912797 9.039718 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145253 6.701485 7.876090 24 C 6.290489 9.251951 9.856551 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422028 6.025525 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841011 3.621154 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924688 6.600362 4.689058 3.120255 33 H 6.760046 3.424441 4.751303 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769683 37 H 4.429222 8.663765 11.308062 6.518863 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699085 9.699568 5.747086 7.376951 40 H 4.908822 7.322819 7.945541 3.584585 5.552024 41 H 6.564430 4.515917 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128053 2.311026 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385689 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019437 11.061543 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746179 0.000000 11 C 2.204717 1.319584 5.592612 11.178444 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332947 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965166 2.304646 7.761420 7.254147 18 C 5.140740 7.267119 1.375900 6.858050 6.437787 19 C 8.085544 10.192706 6.473620 1.162818 8.901603 20 C 5.499937 7.730936 2.454549 5.391183 6.706129 21 C 6.380870 8.643394 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033815 9.216211 5.076317 2.592560 7.976343 24 C 6.240080 8.360847 4.238349 3.511625 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993686 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405812 4.795040 6.524592 12.744363 5.455666 29 C 6.107723 5.300750 7.194159 13.836081 6.161889 30 C 5.873916 5.293138 6.667717 13.713279 6.122790 31 C 4.886869 4.789401 5.334115 12.496525 5.381605 32 H 2.099530 2.149402 6.262753 9.416434 1.081321 33 H 3.232165 2.148167 6.087734 12.132065 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122773 36 H 6.794627 8.857536 3.347899 7.720115 8.104359 37 H 6.739603 8.973693 4.064447 5.637740 7.944493 38 H 7.913287 10.150573 5.828676 3.485938 8.936263 39 H 6.520278 8.504377 4.881304 3.491962 7.321255 40 H 5.048291 7.074808 2.508211 5.652096 6.090937 41 H 4.104040 4.282642 4.916498 10.620900 4.393513 42 H 7.047731 6.010619 8.270984 14.835605 6.974900 43 H 6.678211 5.999568 7.427547 14.627649 6.913168 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570234 6.812839 2.964506 9.588498 6.541280 47 H 6.602706 7.828140 3.475377 10.541081 7.667524 48 H 6.034203 6.809736 4.161723 11.278800 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221011 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253111 6.317520 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111736 7.595102 7.563946 7.518566 7.907937 24 C 8.235283 6.768333 6.540720 6.572193 6.834911 25 C 7.275245 5.577288 5.290907 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499236 6.460299 6.755594 6.299392 7.056410 38 H 9.950475 8.249562 8.489067 8.260851 8.862815 39 H 8.485688 7.238743 6.889359 7.048739 7.169129 40 H 6.736972 5.109272 4.582956 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846618 6.941169 8.667675 6.993572 33 H 5.682926 7.575812 7.146218 11.145552 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095149 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756530 4.804557 4.176136 8.526367 5.058092 47 H 2.705174 4.535844 4.423699 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027324 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367646 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742217 8.164414 7.888671 7.145762 6.668376 33 H 8.991494 9.939586 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334655 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016475 8.170926 8.492102 7.731324 6.503120 45 H 5.328556 6.429560 6.742492 6.043620 4.859906 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092926 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260300 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820750 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093603 8.125631 9.411447 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506099 5.201001 5.216192 37 H 9.076262 8.204492 9.175981 5.577197 6.812329 38 H 10.968142 8.909809 10.780423 6.957710 8.937257 39 H 9.388501 7.201507 9.357880 4.970941 8.063243 40 H 7.082242 6.331624 7.461529 2.719893 5.603258 41 H 3.370755 5.081268 3.987893 3.169895 4.529553 42 H 3.392128 7.823608 4.583124 6.932386 6.068620 43 H 2.137027 7.935712 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046170 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440393 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403241 42 H 11.085202 12.184460 13.844613 11.523562 9.463381 43 H 9.702895 11.103598 13.066257 11.494734 9.198121 44 H 5.982641 7.017740 8.972891 8.257076 6.076027 45 H 4.760326 5.417559 7.242160 6.630677 4.570588 46 H 5.820738 6.868738 8.433148 6.315170 3.972598 47 H 5.435605 7.015762 8.903291 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921750390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378010592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000436 -0.000003024 -0.000002079 2 9 -0.000000333 -0.000001432 -0.000000983 3 9 0.000002402 0.000002886 0.000001489 4 8 0.000000711 0.000000866 0.000000332 5 7 -0.000001805 0.000000639 0.000001034 6 7 -0.000002267 0.000001189 0.000001635 7 7 -0.000002747 0.000002255 0.000002243 8 7 0.000000377 -0.000001028 -0.000000423 9 7 -0.000000230 0.000001510 0.000001307 10 6 -0.000002872 0.000002278 0.000002149 11 6 -0.000002104 0.000001373 0.000001387 12 6 -0.000001375 -0.000000327 0.000000166 13 6 0.000000256 -0.000000170 -0.000000086 14 6 0.000000876 -0.000001209 -0.000001145 15 6 0.000002421 -0.000001021 -0.000001309 16 6 0.000000444 -0.000001664 -0.000001196 17 6 -0.000000350 -0.000002794 -0.000001787 18 6 -0.000000098 -0.000001424 -0.000001161 19 6 -0.000000416 0.000001151 0.000000721 20 6 -0.000000239 -0.000000829 -0.000000540 21 6 -0.000001020 -0.000001279 -0.000000835 22 6 -0.000001117 -0.000000658 -0.000000206 23 6 -0.000000189 0.000000362 0.000000406 24 6 0.000000556 0.000000880 0.000000435 25 6 0.000000427 0.000000314 0.000000055 26 6 0.000000605 0.000000375 0.000000144 27 6 0.000001507 0.000001393 0.000000603 28 6 0.000001751 0.000001865 0.000000736 29 6 0.000001370 0.000001137 0.000000532 30 6 0.000000803 -0.000000002 -0.000000181 31 6 0.000000319 -0.000000243 -0.000000512 32 1 -0.000003027 0.000002923 0.000002836 33 1 -0.000002093 0.000000870 0.000001141 34 1 0.000000449 0.000000485 0.000000256 35 1 0.000000440 -0.000001850 -0.000001465 36 1 -0.000000909 -0.000003284 -0.000002187 37 1 -0.000001591 -0.000002169 -0.000001141 38 1 -0.000001668 -0.000001045 -0.000000316 39 1 0.000001141 0.000001743 0.000000960 40 1 0.000001207 0.000000609 0.000000192 41 1 0.000001646 0.000001942 0.000001043 42 1 0.000001745 0.000001446 0.000000645 43 1 0.000000515 -0.000000574 -0.000000493 44 1 -0.000001772 -0.000000974 -0.000000251 45 1 -0.000001713 -0.000000667 -0.000000023 46 1 0.000002812 -0.000000302 -0.000000897 47 1 0.000002821 -0.000001778 -0.000001969 48 1 0.000002773 -0.000000743 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001413 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 0.000000060 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= -3.64D-11 DEPred=-8.23D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.04656073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.589591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996307 7.972869 6.691878 2 9 0 -2.042495 10.785563 2.824379 3 9 0 2.437550 9.519136 0.032415 4 8 0 1.047521 8.397412 4.476810 5 7 0 1.088622 11.135369 5.110540 6 7 0 2.078656 10.843435 5.978885 7 7 0 2.756060 12.416615 4.498228 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289789 11.927165 10 6 0 3.051736 11.639086 5.571720 11 6 0 1.512236 12.064735 4.232926 12 6 0 -0.149018 10.399690 5.133800 13 6 0 -0.089733 9.166100 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367160 7.088612 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294457 8.052823 18 6 0 -0.885719 7.039705 7.759744 19 6 0 3.020134 4.760563 11.221771 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086662 6.433752 10.050953 22 6 0 0.860676 5.874089 10.893471 23 6 0 2.039616 5.337506 10.355809 24 6 0 2.257467 5.370853 8.971711 25 6 0 1.301103 5.929658 8.137436 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343376 2.014957 28 6 0 1.327445 9.829059 0.722526 29 6 0 0.361939 10.624962 0.121480 30 6 0 -0.782142 10.938191 0.849600 31 6 0 -0.919447 10.450148 2.139863 32 1 0 4.009176 11.663268 6.073695 33 1 0 0.888003 12.447580 3.438026 34 1 0 0.883795 7.976140 5.342360 35 1 0 -2.247597 8.940690 4.114308 36 1 0 -2.738623 7.099947 8.970152 37 1 0 -0.983368 6.870272 10.480062 38 1 0 0.701957 5.856554 11.966867 39 1 0 3.172421 4.956772 8.560398 40 1 0 1.461725 5.952140 7.064907 41 1 0 1.964084 8.734165 2.460240 42 1 0 0.507698 10.988534 -0.889976 43 1 0 -1.569448 11.556211 0.430769 44 1 0 -0.968699 11.062309 4.851996 45 1 0 -0.299183 10.072544 6.164130 46 1 0 -0.480912 6.483537 3.640642 47 1 0 -2.257157 6.472975 3.592354 48 1 0 -1.339881 7.401359 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733052 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402654 3.892658 5.497196 2.810642 0.000000 6 N 5.873990 5.190197 6.102710 3.049999 1.348857 7 N 7.592674 5.337437 5.332946 4.367328 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347557 12.624354 13.066387 8.946687 10.038193 10 C 7.160637 5.850434 5.962827 3.965370 2.078518 11 C 6.566337 4.031923 4.998057 3.704686 1.346617 12 C 4.052668 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745284 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234385 17 C 1.716066 6.288845 9.528511 4.955546 5.850761 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173130 7.912797 9.039691 20 C 3.981365 7.578748 9.445948 4.705145 5.949931 21 C 4.703009 8.659498 10.782502 6.017757 6.920561 22 C 6.077382 9.882369 11.564404 6.897507 7.821465 23 C 6.762399 10.152211 11.145261 6.701486 7.876068 24 C 6.290490 9.251943 9.856556 5.552312 7.035942 25 C 4.973135 7.936500 8.936847 4.422024 6.025501 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422954 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584555 29 C 7.841017 3.621154 2.353497 4.939728 5.067475 30 C 6.915770 2.347666 3.612191 4.791647 4.657708 31 C 5.583108 1.357314 4.071554 3.680218 3.650587 32 H 7.942165 6.924677 6.600331 4.689058 3.120254 33 H 6.760063 3.424425 4.751322 4.184301 2.135286 34 H 4.108090 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240757 3.359221 4.115756 36 H 2.453349 7.199922 10.607939 6.017343 6.769714 37 H 4.429219 8.663760 11.308072 6.518873 7.163516 38 H 6.780963 10.743009 12.603886 7.916839 8.661675 39 H 7.116278 9.699076 9.699572 5.747077 7.376910 40 H 4.908823 7.322815 7.945542 3.584573 5.551992 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353758 2.558719 4.512692 5.761683 5.398398 44 H 4.128074 2.311030 6.100187 3.362675 2.074789 45 H 3.458559 3.834249 6.737499 2.732531 2.040992 46 H 4.225560 4.648898 5.545411 2.588089 5.124800 47 H 3.521800 4.385691 6.632687 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019404 11.061521 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746153 0.000000 11 C 2.204717 1.319584 5.592608 11.178420 2.084132 12 C 2.423553 3.593246 3.340183 9.959906 3.460160 13 C 3.273615 4.331232 2.941161 9.944811 4.230186 14 C 4.587164 5.834327 2.469416 10.024803 5.678486 15 C 5.694831 6.820099 3.160442 10.332972 6.692417 16 C 4.670927 6.373362 1.303110 8.881513 5.928019 17 C 5.933982 7.965195 2.304645 7.761419 7.254184 18 C 5.140753 7.267131 1.375899 6.858049 6.437803 19 C 8.085516 10.192687 6.473621 1.162818 8.901581 20 C 5.499937 7.730939 2.454549 5.391183 6.706134 21 C 6.380881 8.643405 3.723887 4.831690 7.550402 22 C 7.094437 9.343246 4.867314 3.508665 8.145979 23 C 7.033793 9.216199 5.076317 2.592560 7.976328 24 C 6.240043 8.360825 4.238350 3.511626 7.175065 25 C 5.423019 7.579006 2.857529 4.834713 6.499629 26 C 3.993674 4.247010 4.401534 11.272722 4.574371 27 C 4.330986 4.251174 5.169165 11.432375 4.625691 28 C 5.405791 4.795030 6.524595 12.744367 5.455645 29 C 6.107703 5.300732 7.194160 13.836081 6.161865 30 C 5.873900 5.293118 6.667718 13.713275 6.122768 31 C 4.886858 4.789387 5.334115 12.496518 5.381590 32 H 2.099530 2.149401 6.262754 9.416408 1.081321 33 H 3.232166 2.148167 6.087728 12.132043 3.144527 34 H 3.170842 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104591 3.318464 10.928644 6.122771 36 H 6.794671 8.857572 3.347899 7.720113 8.104405 37 H 6.739630 8.973716 4.064445 5.637740 7.944525 38 H 7.913294 10.150581 5.828675 3.485938 8.936277 39 H 6.520225 8.504342 4.881305 3.491963 7.321208 40 H 5.048249 7.074784 2.508214 5.652096 6.090903 41 H 4.104023 4.282646 4.916500 10.620906 4.393502 42 H 7.047710 6.010598 8.270986 14.835606 6.974874 43 H 6.678196 5.999545 7.427547 14.627642 6.913146 44 H 3.256402 3.979086 4.063079 10.900255 4.124872 45 H 2.506533 4.195760 2.736949 9.142491 3.746153 46 H 5.570231 6.812845 2.964523 9.588531 6.541281 47 H 6.602706 7.828142 3.475391 10.541112 7.667525 48 H 6.034197 6.809734 4.161734 11.278826 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506310 1.501619 2.481513 17 C 7.150908 4.730106 4.783758 3.914677 4.694583 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220990 8.882942 8.861720 8.894293 9.233817 20 C 7.277389 5.294019 5.231028 4.918121 5.468145 21 C 8.253114 6.317511 6.466842 6.131351 6.768055 22 C 9.116550 7.394211 7.528691 7.325895 7.875923 23 C 9.111720 7.595078 7.563941 7.518568 7.907958 24 C 8.235260 6.768303 6.540711 6.572198 6.834937 25 C 7.275228 5.577263 5.290900 5.211971 5.527423 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240303 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072189 5.684360 5.842803 4.953398 5.700133 37 H 8.499247 6.460298 6.755597 6.299391 7.056413 38 H 9.950473 8.249549 8.489066 8.260851 8.862827 39 H 8.485657 7.238708 6.889348 7.048744 7.169160 40 H 6.736950 5.109243 4.582946 4.582318 4.738397 41 H 3.799906 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920546 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825207 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955940 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536005 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481339 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446383 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709604 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709692 7.846660 6.941189 8.667654 6.993581 33 H 5.682927 7.575825 7.146219 11.145532 7.982340 34 H 2.442894 4.162622 3.138764 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824592 2.748475 2.727339 4.585741 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553258 9.826389 44 H 3.375471 5.095157 4.964194 9.807997 6.071030 45 H 2.547185 3.860303 3.476798 8.050760 4.410005 46 H 2.756531 4.804552 4.176145 8.526399 5.058111 47 H 2.705172 4.535831 4.423704 9.433458 5.598741 48 H 3.435112 5.728532 5.400644 10.196897 6.507687 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864568 6.662475 27 C 8.640954 9.537853 9.292108 8.082243 7.010789 28 C 10.027330 10.922810 10.652764 9.422823 8.377763 29 C 10.787119 11.783689 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742242 8.164428 7.888659 7.145731 6.668356 33 H 8.991490 9.939577 9.986745 9.087198 8.046018 34 H 5.048920 5.935822 5.782127 4.674044 3.489224 35 H 6.796921 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278050 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973122 8.595523 7.334657 6.366738 42 H 11.866054 12.850361 12.678667 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016457 8.170903 8.492072 7.731291 6.503093 45 H 5.328543 6.429539 6.742458 6.043581 4.859872 46 H 6.422616 7.401001 7.263603 6.095661 4.868626 47 H 6.813669 7.961523 8.092952 7.108726 5.797773 48 H 7.822465 8.915004 8.895409 7.770301 6.493779 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460615 6.260273 7.057570 7.125562 33 H 3.000169 3.427941 3.797855 3.820754 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591887 10.016896 9.192567 37 H 8.274266 9.082180 10.454845 11.099900 10.456302 38 H 9.984005 10.556230 11.941827 12.773666 12.313375 39 H 8.093597 8.125629 9.411448 10.547158 10.529594 40 H 5.852827 6.089154 7.434671 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888535 4.860070 0.000000 35 H 2.817956 7.099215 4.752644 3.499155 0.000000 36 H 7.822153 8.645586 8.506116 5.201010 5.216192 37 H 9.076261 8.204534 9.175983 5.577206 6.812322 38 H 10.968139 8.909832 10.780416 6.957716 8.937251 39 H 9.388494 7.201455 9.357856 4.970932 8.063245 40 H 7.082239 6.331587 7.461512 2.719880 5.603262 41 H 3.370755 5.081251 3.987915 3.169896 4.529553 42 H 3.392128 7.823576 4.583127 6.932386 6.068623 43 H 2.137027 7.935687 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713969 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543551 3.046176 46 H 4.263643 7.273944 6.122482 2.643130 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745234 10.012471 7.276036 5.403239 42 H 11.085208 12.184463 13.844616 11.523562 9.463382 43 H 9.702903 11.103595 13.066252 11.494729 9.198121 44 H 5.982654 7.017729 8.972868 8.257040 6.075999 45 H 4.760353 5.417558 7.242142 6.630631 4.570550 46 H 5.820729 6.868747 8.433168 6.315208 3.972634 47 H 5.435587 7.015761 8.903303 7.514030 5.114683 48 H 6.733537 8.114916 9.912837 8.025323 5.639175 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761351 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921171040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377431269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2611 482. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000179 -0.000003061 -0.000002126 2 9 -0.000000311 -0.000001457 -0.000000916 3 9 0.000002421 0.000002891 0.000001458 4 8 0.000000682 0.000000723 0.000000468 5 7 -0.000002230 0.000000763 0.000000978 6 7 -0.000002192 0.000001523 0.000001425 7 7 -0.000002630 0.000002186 0.000002298 8 7 0.000000312 -0.000000856 -0.000001009 9 7 -0.000000406 0.000001628 0.000001136 10 6 -0.000002487 0.000002231 0.000002386 11 6 -0.000002298 0.000001128 0.000001471 12 6 -0.000001368 -0.000000367 0.000000022 13 6 0.000000215 -0.000000001 -0.000000132 14 6 0.000000798 -0.000001233 -0.000001051 15 6 0.000002414 -0.000000992 -0.000001323 16 6 0.000000336 -0.000001580 -0.000001297 17 6 -0.000000658 -0.000002537 -0.000001731 18 6 -0.000000140 -0.000001557 -0.000001019 19 6 -0.000000260 0.000001000 0.000000878 20 6 -0.000000168 -0.000000863 -0.000000578 21 6 -0.000000982 -0.000001335 -0.000000561 22 6 -0.000000958 -0.000000713 -0.000000258 23 6 -0.000000293 0.000000436 0.000000365 24 6 0.000000508 0.000000891 0.000000558 25 6 0.000000696 0.000000211 0.000000034 26 6 0.000000745 0.000000253 -0.000000010 27 6 0.000001277 0.000001456 0.000000742 28 6 0.000001745 0.000001770 0.000000982 29 6 0.000001516 0.000001114 0.000000383 30 6 0.000000708 0.000000039 -0.000000182 31 6 0.000000425 -0.000000473 -0.000000201 32 1 -0.000002981 0.000002980 0.000002868 33 1 -0.000002072 0.000000900 0.000001146 34 1 0.000000610 0.000000483 0.000000174 35 1 0.000000458 -0.000001909 -0.000001458 36 1 -0.000000925 -0.000003316 -0.000002099 37 1 -0.000001653 -0.000002127 -0.000001115 38 1 -0.000001671 -0.000001036 -0.000000356 39 1 0.000001112 0.000001731 0.000000963 40 1 0.000001181 0.000000610 0.000000112 41 1 0.000001590 0.000002035 0.000001006 42 1 0.000001741 0.000001474 0.000000589 43 1 0.000000430 -0.000000528 -0.000000532 44 1 -0.000001759 -0.000000948 -0.000000269 45 1 -0.000001729 -0.000000683 -0.000000093 46 1 0.000002789 -0.000000308 -0.000000926 47 1 0.000002851 -0.000001790 -0.000001987 48 1 0.000002790 -0.000000787 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001411 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 0.000000057 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= -1.46D-11 DEPred=-9.59D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.78104565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.249865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437559 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110543 6 7 0 2.078629 10.843463 5.978905 7 7 0 2.756053 12.416624 4.498238 8 7 0 -0.525810 7.362374 6.471547 9 7 0 3.815700 4.289742 11.927144 10 6 0 3.051714 11.639110 5.571744 11 6 0 1.512233 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387738 8.311801 4.361174 15 6 0 -1.367144 7.088606 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760527 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433760 10.050954 22 6 0 0.860686 5.874085 10.893467 23 6 0 2.039615 5.337483 10.355798 24 6 0 2.257457 5.370825 8.971699 25 6 0 1.301096 5.929643 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722527 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663300 6.073733 33 1 0 0.888011 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.099999 8.970170 37 1 0 -0.983346 6.870292 10.480069 38 1 0 0.701973 5.856553 11.966864 39 1 0 3.172403 4.956729 8.560380 40 1 0 1.461711 5.952120 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556184 0.430750 44 1 0 -0.968712 11.062318 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480894 6.483538 3.640658 47 1 0 -2.257138 6.472964 3.592363 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497204 2.810640 0.000000 6 N 5.873950 5.190202 6.102732 3.050004 1.348857 7 N 7.592643 5.337452 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066378 8.946687 10.038223 10 C 7.160599 5.850445 5.962850 3.965367 2.078519 11 C 6.566311 4.031936 4.998054 3.704674 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807809 5.654883 2.936641 5.020582 16 C 1.737581 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039718 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145253 6.701485 7.876090 24 C 6.290490 9.251951 9.856551 5.552316 7.035971 25 C 4.973135 7.936505 8.936842 4.422027 6.025524 26 C 5.250407 2.378007 3.626311 2.353176 2.973481 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841011 3.621155 2.353497 4.939728 5.067486 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600362 4.689057 3.120255 33 H 6.760046 3.424442 4.751304 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174340 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429222 8.663766 11.308063 6.518863 7.163505 38 H 6.780964 10.743018 12.603876 7.916832 8.661680 39 H 7.116277 9.699084 9.699568 5.747085 7.376949 40 H 4.908822 7.322818 7.945540 3.584584 5.552022 41 H 6.564430 4.515917 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128054 2.311026 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545411 2.588090 5.124800 47 H 3.521826 4.385689 6.632685 3.925127 5.936079 48 H 4.644702 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375361 6.341136 0.000000 9 N 9.019436 11.061541 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746178 0.000000 11 C 2.204717 1.319584 5.592612 11.178443 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304646 7.761420 7.254147 18 C 5.140740 7.267119 1.375899 6.858050 6.437787 19 C 8.085543 10.192704 6.473620 1.162818 8.901602 20 C 5.499937 7.730935 2.454549 5.391183 6.706128 21 C 6.380870 8.643395 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033814 9.216210 5.076317 2.592560 7.976342 24 C 6.240078 8.360845 4.238349 3.511625 7.175092 25 C 5.423045 7.579019 2.857528 4.834713 6.499648 26 C 3.993686 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405812 4.795041 6.524592 12.744363 5.455666 29 C 6.107723 5.300751 7.194159 13.836081 6.161889 30 C 5.873916 5.293138 6.667717 13.713279 6.122790 31 C 4.886870 4.789402 5.334116 12.496525 5.381605 32 H 2.099530 2.149402 6.262752 9.416432 1.081321 33 H 3.232165 2.148167 6.087734 12.132065 3.144527 34 H 3.170848 4.892411 1.907554 8.095984 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122773 36 H 6.794627 8.857537 3.347899 7.720115 8.104360 37 H 6.739604 8.973695 4.064447 5.637740 7.944494 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520276 8.504374 4.881304 3.491962 7.321252 40 H 5.048288 7.074806 2.508211 5.652096 6.090934 41 H 4.104040 4.282641 4.916497 10.620900 4.393513 42 H 7.047731 6.010619 8.270984 14.835605 6.974900 43 H 6.678211 5.999569 7.427547 14.627649 6.913168 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736965 9.142530 3.746151 46 H 5.570234 6.812839 2.964506 9.588498 6.541280 47 H 6.602706 7.828140 3.475377 10.541081 7.667524 48 H 6.034203 6.809736 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150887 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221010 8.882969 8.861726 8.894290 9.233793 20 C 7.277391 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116555 7.394227 7.528693 7.325894 7.875909 23 C 9.111736 7.595102 7.563946 7.518566 7.907938 24 C 8.235282 6.768332 6.540719 6.572193 6.834912 25 C 7.275244 5.577287 5.290906 5.211967 5.527401 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165971 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842794 4.953398 5.700143 37 H 8.499238 6.460300 6.755595 6.299393 7.056410 38 H 9.950476 8.249562 8.489067 8.260851 8.862815 39 H 8.485686 7.238742 6.889359 7.048739 7.169130 40 H 6.736970 5.109271 4.582955 4.582312 4.738370 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191295 6.119748 43 H 4.920563 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846618 6.941168 8.667673 6.993571 33 H 5.682926 7.575812 7.146218 11.145551 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095149 4.964203 9.808031 6.071049 45 H 2.547179 3.860281 3.476801 8.050797 4.410024 46 H 2.756530 4.804557 4.176136 8.526367 5.058093 47 H 2.705174 4.535844 4.423699 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027325 10.922804 10.652760 9.422820 8.377760 29 C 10.787116 11.783688 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305494 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831768 32 H 7.742218 8.164414 7.888670 7.145759 6.668374 33 H 8.991494 9.939586 9.986761 9.087216 8.046031 34 H 5.048914 5.935818 5.782127 4.674048 3.489228 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016476 8.170927 8.492102 7.731323 6.503120 45 H 5.328557 6.429561 6.742492 6.043620 4.859905 46 H 6.422601 7.400980 7.263574 6.095629 4.868597 47 H 6.813660 7.961508 8.092927 7.108695 5.797745 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260300 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820751 3.430400 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192560 37 H 8.274264 9.082173 10.454839 11.099898 10.456303 38 H 9.984005 10.556223 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666548 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645534 8.506099 5.201001 5.216192 37 H 9.076262 8.204494 9.175983 5.577197 6.812329 38 H 10.968142 8.909810 10.780424 6.957710 8.937257 39 H 9.388500 7.201504 9.357879 4.970940 8.063243 40 H 7.082241 6.331621 7.461527 2.719892 5.603258 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823608 4.583125 6.932386 6.068620 43 H 2.137027 7.935712 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593531 3.805505 2.543563 3.046170 46 H 4.263642 7.273944 6.122475 2.643122 3.063190 47 H 4.440392 8.506652 6.753648 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012460 7.276036 5.403240 42 H 11.085202 12.184460 13.844614 11.523561 9.463380 43 H 9.702895 11.103598 13.066258 11.494733 9.198121 44 H 5.982641 7.017741 8.972891 8.257075 6.076026 45 H 4.760326 5.417561 7.242161 6.630675 4.570587 46 H 5.820738 6.868738 8.433148 6.315171 3.972599 47 H 5.435605 7.015761 8.903290 7.513992 5.114648 48 H 6.733546 8.114913 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526569 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563345 5.200210 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921790284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378050492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000284 -0.000003060 -0.000002094 2 9 -0.000000275 -0.000001449 -0.000001018 3 9 0.000002449 0.000002874 0.000001459 4 8 0.000000702 0.000000889 0.000000325 5 7 -0.000001692 0.000000668 0.000001020 6 7 -0.000002356 0.000001189 0.000001601 7 7 -0.000002731 0.000002315 0.000002171 8 7 0.000000433 -0.000000978 -0.000000627 9 7 -0.000000309 0.000001557 0.000001237 10 6 -0.000002875 0.000002231 0.000002207 11 6 -0.000002216 0.000001313 0.000001423 12 6 -0.000001362 -0.000000296 0.000000173 13 6 0.000000216 -0.000000167 -0.000000119 14 6 0.000000854 -0.000001204 -0.000001074 15 6 0.000002404 -0.000001010 -0.000001310 16 6 0.000000304 -0.000001620 -0.000001242 17 6 -0.000000471 -0.000002753 -0.000001830 18 6 -0.000000169 -0.000001462 -0.000000961 19 6 -0.000000121 0.000000978 0.000000979 20 6 -0.000000230 -0.000000825 -0.000000525 21 6 -0.000001042 -0.000001274 -0.000000788 22 6 -0.000001228 -0.000000605 -0.000000181 23 6 -0.000000306 0.000000430 0.000000308 24 6 0.000000589 0.000000875 0.000000338 25 6 0.000000460 0.000000302 0.000000025 26 6 0.000000582 0.000000410 0.000000117 27 6 0.000001463 0.000001398 0.000000649 28 6 0.000001759 0.000001855 0.000000745 29 6 0.000001333 0.000001164 0.000000516 30 6 0.000000763 -0.000000010 -0.000000115 31 6 0.000000324 -0.000000251 -0.000000498 32 1 -0.000002992 0.000002928 0.000002847 33 1 -0.000002067 0.000000869 0.000001153 34 1 0.000000456 0.000000478 0.000000274 35 1 0.000000482 -0.000001881 -0.000001458 36 1 -0.000000896 -0.000003290 -0.000002174 37 1 -0.000001597 -0.000002166 -0.000001146 38 1 -0.000001657 -0.000001053 -0.000000280 39 1 0.000001180 0.000001724 0.000000958 40 1 0.000001210 0.000000612 0.000000141 41 1 0.000001667 0.000001932 0.000001039 42 1 0.000001752 0.000001449 0.000000631 43 1 0.000000530 -0.000000581 -0.000000495 44 1 -0.000001748 -0.000001001 -0.000000238 45 1 -0.000001711 -0.000000664 -0.000000032 46 1 0.000002815 -0.000000311 -0.000000901 47 1 0.000002834 -0.000001776 -0.000001975 48 1 0.000002774 -0.000000751 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001412 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 0.000000060 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= 8.19D-12 DEPred=-9.25D-12 R=-8.85D-01 Trust test=-8.85D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.15068035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88153 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.001348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996307 7.972868 6.691878 2 9 0 -2.042495 10.785563 2.824379 3 9 0 2.437550 9.519136 0.032415 4 8 0 1.047521 8.397411 4.476810 5 7 0 1.088622 11.135368 5.110540 6 7 0 2.078657 10.843434 5.978884 7 7 0 2.756060 12.416614 4.498228 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815707 4.289791 11.927166 10 6 0 3.051737 11.639085 5.571719 11 6 0 1.512237 12.064735 4.232926 12 6 0 -0.149018 10.399689 5.133800 13 6 0 -0.089733 9.166100 4.189698 14 6 0 -1.387742 8.311801 4.361173 15 6 0 -1.367161 7.088612 3.437478 16 6 0 -1.515320 7.866020 5.789411 17 6 0 -2.201027 7.294456 8.052822 18 6 0 -0.885720 7.039705 7.759744 19 6 0 3.020134 4.760565 11.221771 20 6 0 0.115650 6.462881 8.663408 21 6 0 -0.086663 6.433751 10.050953 22 6 0 0.860676 5.874088 10.893471 23 6 0 2.039616 5.337507 10.355810 24 6 0 2.257468 5.370855 8.971712 25 6 0 1.301103 5.929660 8.137436 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343375 2.014957 28 6 0 1.327445 9.829059 0.722526 29 6 0 0.361939 10.624963 0.121480 30 6 0 -0.782142 10.938191 0.849601 31 6 0 -0.919447 10.450148 2.139864 32 1 0 4.009178 11.663267 6.073694 33 1 0 0.888003 12.447580 3.438027 34 1 0 0.883795 7.976140 5.342360 35 1 0 -2.247597 8.940690 4.114308 36 1 0 -2.738624 7.099946 8.970151 37 1 0 -0.983370 6.870269 10.480062 38 1 0 0.701956 5.856552 11.966867 39 1 0 3.172423 4.956775 8.560398 40 1 0 1.461727 5.952143 7.064907 41 1 0 1.964084 8.734164 2.460240 42 1 0 0.507698 10.988534 -0.889976 43 1 0 -1.569447 11.556212 0.430769 44 1 0 -0.968698 11.062309 4.851997 45 1 0 -0.299182 10.072544 6.164130 46 1 0 -0.480913 6.483537 3.640642 47 1 0 -2.257158 6.472975 3.592354 48 1 0 -1.339881 7.401359 2.390395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733052 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402655 3.892658 5.497196 2.810642 0.000000 6 N 5.873991 5.190196 6.102709 3.049999 1.348857 7 N 7.592675 5.337436 5.332947 4.367328 2.190175 8 N 2.554329 5.226890 7.409153 2.743292 4.323681 9 N 9.347558 12.624354 13.066387 8.946687 10.038192 10 C 7.160638 5.850433 5.962827 3.965370 2.078518 11 C 6.566338 4.031922 4.998057 3.704687 1.346617 12 C 4.052669 3.011242 5.787040 2.423315 1.439971 13 C 4.016576 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745283 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234385 17 C 1.716066 6.288845 9.528511 4.955546 5.850762 18 C 2.542776 6.302968 8.769453 4.044557 5.262202 19 C 8.187576 11.508562 12.173130 7.912797 9.039690 20 C 3.981365 7.578748 9.445949 4.705145 5.949931 21 C 4.703009 8.659498 10.782502 6.017758 6.920562 22 C 6.077383 9.882369 11.564404 6.897508 7.821465 23 C 6.762400 10.152211 11.145261 6.701485 7.876067 24 C 6.290490 9.251942 9.856555 5.552311 7.035940 25 C 4.973135 7.936499 8.936846 4.422023 6.025499 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422954 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584555 29 C 7.841017 3.621154 2.353497 4.939728 5.067475 30 C 6.915770 2.347666 3.612191 4.791647 4.657708 31 C 5.583108 1.357314 4.071554 3.680218 3.650587 32 H 7.942167 6.924676 6.600331 4.689057 3.120254 33 H 6.760064 3.424424 4.751324 4.184302 2.135286 34 H 4.108090 4.774543 5.743736 0.976449 3.174337 35 H 2.853264 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199922 10.607940 6.017344 6.769715 37 H 4.429219 8.663761 11.308073 6.518874 7.163518 38 H 6.780963 10.743009 12.603887 7.916839 8.661676 39 H 7.116278 9.699075 9.699570 5.747076 7.376907 40 H 4.908823 7.322814 7.945541 3.584572 5.551989 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880136 4.510113 2.595046 5.983955 6.030359 43 H 7.353759 2.558719 4.512692 5.761683 5.398398 44 H 4.128075 2.311030 6.100187 3.362675 2.074789 45 H 3.458561 3.834249 6.737499 2.732531 2.040992 46 H 4.225559 4.648898 5.545411 2.588089 5.124800 47 H 3.521799 4.385691 6.632687 3.925126 5.936079 48 H 4.644687 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019403 11.061520 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746152 0.000000 11 C 2.204717 1.319584 5.592607 11.178419 2.084132 12 C 2.423553 3.593246 3.340183 9.959906 3.460160 13 C 3.273614 4.331232 2.941161 9.944811 4.230186 14 C 4.587164 5.834327 2.469416 10.024804 5.678486 15 C 5.694830 6.820099 3.160442 10.332972 6.692417 16 C 4.670927 6.373362 1.303110 8.881514 5.928020 17 C 5.933983 7.965197 2.304645 7.761420 7.254185 18 C 5.140754 7.267132 1.375900 6.858050 6.437804 19 C 8.085514 10.192686 6.473621 1.162818 8.901580 20 C 5.499937 7.730939 2.454549 5.391184 6.706134 21 C 6.380882 8.643407 3.723887 4.831691 7.550403 22 C 7.094437 9.343247 4.867315 3.508666 8.145979 23 C 7.033792 9.216198 5.076318 2.592560 7.976327 24 C 6.240040 8.360823 4.238350 3.511626 7.175062 25 C 5.423016 7.579004 2.857529 4.834713 6.499627 26 C 3.993674 4.247010 4.401534 11.272721 4.574371 27 C 4.330985 4.251174 5.169165 11.432375 4.625691 28 C 5.405791 4.795030 6.524595 12.744367 5.455644 29 C 6.107703 5.300732 7.194160 13.836081 6.161864 30 C 5.873900 5.293118 6.667717 13.713274 6.122768 31 C 4.886857 4.789387 5.334115 12.496518 5.381589 32 H 2.099530 2.149401 6.262754 9.416406 1.081321 33 H 3.232166 2.148167 6.087728 12.132042 3.144527 34 H 3.170841 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104591 3.318464 10.928645 6.122771 36 H 6.794673 8.857574 3.347899 7.720114 8.104407 37 H 6.739633 8.973718 4.064445 5.637740 7.944528 38 H 7.913295 10.150583 5.828675 3.485938 8.936279 39 H 6.520221 8.504339 4.881306 3.491963 7.321204 40 H 5.048245 7.074781 2.508214 5.652096 6.090899 41 H 4.104023 4.282647 4.916500 10.620906 4.393502 42 H 7.047709 6.010598 8.270986 14.835606 6.974873 43 H 6.678195 5.999544 7.427547 14.627642 6.913145 44 H 3.256402 3.979086 4.063078 10.900255 4.124872 45 H 2.506533 4.195760 2.736948 9.142490 3.746153 46 H 5.570231 6.812845 2.964523 9.588532 6.541280 47 H 6.602705 7.828142 3.475391 10.541113 7.667525 48 H 6.034197 6.809734 4.161734 11.278827 6.882256 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803919 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506310 1.501619 2.481513 17 C 7.150909 4.730106 4.783758 3.914677 4.694583 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220989 8.882941 8.861720 8.894293 9.233817 20 C 7.277389 5.294019 5.231028 4.918121 5.468145 21 C 8.253114 6.317511 6.466843 6.131352 6.768055 22 C 9.116551 7.394211 7.528692 7.325895 7.875923 23 C 9.111719 7.595077 7.563940 7.518569 7.907959 24 C 8.235259 6.768302 6.540711 6.572197 6.834937 25 C 7.275226 5.577261 5.290899 5.211971 5.527424 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240303 4.364080 3.843954 4.426716 4.675320 31 C 3.591780 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505580 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072190 5.684361 5.842803 4.953398 5.700133 37 H 8.499249 6.460300 6.755598 6.299391 7.056413 38 H 9.950474 8.249549 8.489066 8.260852 8.862827 39 H 8.485654 7.238705 6.889347 7.048744 7.169160 40 H 6.736947 5.109241 4.582945 4.582318 4.738398 41 H 3.799906 3.793033 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920546 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745147 4.180797 46 H 5.955940 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451730 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423831 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446383 7.324448 28 C 6.132549 8.521007 7.886763 11.780873 8.709604 29 C 6.577333 8.975927 8.529584 12.832523 9.505162 30 C 5.863234 8.196124 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709692 7.846661 6.941189 8.667653 6.993582 33 H 5.682928 7.575825 7.146219 11.145531 7.982340 34 H 2.442894 4.162623 3.138764 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120245 6.251185 9.678283 6.859645 42 H 7.645712 10.047739 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553258 9.826388 44 H 3.375471 5.095158 4.964194 9.807996 6.071030 45 H 2.547186 3.860304 3.476798 8.050759 4.410005 46 H 2.756531 4.804552 4.176145 8.526400 5.058111 47 H 2.705172 4.535830 4.423704 9.433460 5.598741 48 H 3.435112 5.728532 5.400644 10.196898 6.507687 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864568 6.662474 27 C 8.640954 9.537853 9.292108 8.082242 7.010788 28 C 10.027331 10.922810 10.652764 9.422822 8.377762 29 C 10.787119 11.783690 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911246 10.036673 10.119136 9.086592 7.831764 32 H 7.742243 8.164429 7.888658 7.145728 6.668354 33 H 8.991491 9.939577 9.986745 9.087196 8.046016 34 H 5.048921 5.935823 5.782126 4.674043 3.489223 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156783 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973123 8.595523 7.334656 6.366737 42 H 11.866054 12.850361 12.678666 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218361 9.964480 44 H 7.016458 8.170903 8.492071 7.731290 6.503091 45 H 5.328543 6.429539 6.742457 6.043579 4.859870 46 H 6.422616 7.401001 7.263603 6.095662 4.868626 47 H 6.813669 7.961524 8.092953 7.108727 5.797774 48 H 7.822465 8.915004 8.895410 7.770302 6.493780 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460614 6.260272 7.057569 7.125562 33 H 3.000170 3.427942 3.797856 3.820755 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295811 9.591887 10.016896 9.192567 37 H 8.274267 9.082181 10.454846 11.099901 10.456303 38 H 9.984006 10.556231 11.941828 12.773667 12.313376 39 H 8.093596 8.125628 9.411446 10.547157 10.529593 40 H 5.852825 6.089152 7.434669 8.441325 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793545 5.499664 5.265415 47 H 4.012442 4.753059 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421683 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888535 4.860070 0.000000 35 H 2.817956 7.099215 4.752644 3.499155 0.000000 36 H 7.822154 8.645588 8.506116 5.201010 5.216192 37 H 9.076262 8.204538 9.175985 5.577207 6.812323 38 H 10.968139 8.909834 10.780417 6.957717 8.937252 39 H 9.388493 7.201450 9.357853 4.970931 8.063245 40 H 7.082238 6.331583 7.461510 2.719878 5.603261 41 H 3.370755 5.081250 3.987916 3.169896 4.529553 42 H 3.392128 7.823575 4.583128 6.932386 6.068622 43 H 2.137027 7.935686 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713969 3.632716 2.584770 45 H 4.089258 4.593532 3.805502 2.543551 3.046176 46 H 4.263643 7.273944 6.122483 2.643130 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768074 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195430 8.745235 10.012472 7.276035 5.403237 42 H 11.085208 12.184464 13.844617 11.523561 9.463381 43 H 9.702903 11.103596 13.066253 11.494728 9.198119 44 H 5.982654 7.017730 8.972869 8.257037 6.075997 45 H 4.760354 5.417559 7.242142 6.630628 4.570548 46 H 5.820729 6.868748 8.433168 6.315209 3.972634 47 H 5.435586 7.015761 8.903303 7.514031 5.114684 48 H 6.733536 8.114916 9.912837 8.025323 5.639175 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929203 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761351 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837830 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920955064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377215296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000223 -0.000003039 -0.000002143 2 9 -0.000000359 -0.000001439 -0.000000898 3 9 0.000002389 0.000002903 0.000001473 4 8 0.000000675 0.000000710 0.000000483 5 7 -0.000002263 0.000000751 0.000000968 6 7 -0.000002173 0.000001533 0.000001426 7 7 -0.000002627 0.000002151 0.000002331 8 7 0.000000307 -0.000000871 -0.000000972 9 7 -0.000000389 0.000001619 0.000001149 10 6 -0.000002470 0.000002266 0.000002366 11 6 -0.000002263 0.000001139 0.000001484 12 6 -0.000001376 -0.000000380 0.000000026 13 6 0.000000240 -0.000000012 -0.000000151 14 6 0.000000802 -0.000001231 -0.000001047 15 6 0.000002428 -0.000000998 -0.000001330 16 6 0.000000362 -0.000001610 -0.000001238 17 6 -0.000000621 -0.000002538 -0.000001747 18 6 -0.000000103 -0.000001558 -0.000001053 19 6 -0.000000391 0.000001076 0.000000765 20 6 -0.000000139 -0.000000867 -0.000000609 21 6 -0.000000960 -0.000001347 -0.000000568 22 6 -0.000000861 -0.000000758 -0.000000280 23 6 -0.000000282 0.000000430 0.000000363 24 6 0.000000478 0.000000896 0.000000643 25 6 0.000000699 0.000000204 0.000000059 26 6 0.000000836 0.000000213 -0.000000026 27 6 0.000001246 0.000001477 0.000000734 28 6 0.000001750 0.000001740 0.000001042 29 6 0.000001578 0.000001093 0.000000359 30 6 0.000000689 0.000000068 -0.000000227 31 6 0.000000454 -0.000000515 -0.000000142 32 1 -0.000003006 0.000002979 0.000002858 33 1 -0.000002079 0.000000901 0.000001138 34 1 0.000000611 0.000000504 0.000000146 35 1 0.000000440 -0.000001902 -0.000001465 36 1 -0.000000933 -0.000003317 -0.000002083 37 1 -0.000001664 -0.000002121 -0.000001115 38 1 -0.000001673 -0.000001032 -0.000000376 39 1 0.000001084 0.000001742 0.000000971 40 1 0.000001171 0.000000610 0.000000143 41 1 0.000001564 0.000002058 0.000000988 42 1 0.000001734 0.000001479 0.000000584 43 1 0.000000407 -0.000000512 -0.000000544 44 1 -0.000001773 -0.000000933 -0.000000269 45 1 -0.000001731 -0.000000684 -0.000000090 46 1 0.000002777 -0.000000297 -0.000000927 47 1 0.000002846 -0.000001792 -0.000001987 48 1 0.000002789 -0.000000788 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001412 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 0.000000065 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= -3.82D-11 DEPred=-1.00D-11 R= 3.81D+00 Trust test= 3.81D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.73545091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88153 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.143446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972911 6.691893 2 9 0 -2.042503 10.785546 2.824364 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088605 11.135386 5.110543 6 7 0 2.078627 10.843465 5.978906 7 7 0 2.756052 12.416625 4.498238 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289739 11.927142 10 6 0 3.051713 11.639112 5.571745 11 6 0 1.512233 12.064740 4.232922 12 6 0 -0.149032 10.399703 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201013 7.294498 8.052837 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020129 4.760524 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086649 6.433760 10.050954 22 6 0 0.860687 5.874084 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257456 5.370823 8.971698 25 6 0 1.301095 5.929642 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624945 0.121472 30 6 0 -0.782146 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009146 11.663303 6.073735 33 1 0 0.888012 12.447574 3.438008 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100004 8.970171 37 1 0 -0.983345 6.870293 10.480069 38 1 0 0.701974 5.856552 11.966864 39 1 0 3.172402 4.956727 8.560379 40 1 0 1.461711 5.952119 7.064898 41 1 0 1.964093 8.734176 2.460251 42 1 0 0.507700 10.988510 -0.889986 43 1 0 -1.569455 11.556182 0.430749 44 1 0 -0.968713 11.062318 4.851977 45 1 0 -0.299207 10.072563 6.164123 46 1 0 -0.480893 6.483538 3.640660 47 1 0 -2.257137 6.472963 3.592363 48 1 0 -1.339860 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402621 3.892664 5.497204 2.810639 0.000000 6 N 5.873947 5.190203 6.102733 3.050004 1.348857 7 N 7.592640 5.337452 5.332954 4.367316 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066377 8.946687 10.038225 10 C 7.160596 5.850445 5.962851 3.965367 2.078519 11 C 6.566309 4.031937 4.998054 3.704674 1.346617 12 C 4.052640 3.011240 5.787041 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176415 2.928044 4.234379 17 C 1.716066 6.288837 9.528505 4.955537 5.850735 18 C 2.542776 6.302967 8.769447 4.044552 5.262196 19 C 8.187576 11.508574 12.173121 7.912797 9.039720 20 C 3.981366 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017750 6.920562 22 C 6.077384 9.882378 11.564394 6.897502 7.821474 23 C 6.762400 10.152221 11.145253 6.701485 7.876091 24 C 6.290490 9.251951 9.856550 5.552316 7.035973 25 C 4.973135 7.936505 8.936841 4.422027 6.025525 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939727 5.067486 30 C 6.915760 2.347666 3.612191 4.791646 4.657719 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942121 6.924689 6.600364 4.689057 3.120255 33 H 6.760044 3.424443 4.751302 4.184285 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115759 36 H 2.453349 7.199912 10.607933 6.017334 6.769681 37 H 4.429222 8.663766 11.308062 6.518863 7.163505 38 H 6.780964 10.743018 12.603875 7.916831 8.661681 39 H 7.116277 9.699084 9.699567 5.747085 7.376951 40 H 4.908822 7.322818 7.945539 3.584584 5.552024 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353748 2.558719 4.512693 5.761683 5.398409 44 H 4.128052 2.311026 6.100182 3.362675 2.074789 45 H 3.458519 3.834243 6.737502 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521829 4.385688 6.632685 3.925127 5.936079 48 H 4.644704 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019438 11.061543 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746180 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160428 10.332945 6.692418 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933943 7.965164 2.304646 7.761420 7.254145 18 C 5.140739 7.267118 1.375900 6.858050 6.437786 19 C 8.085545 10.192706 6.473620 1.162818 8.901604 20 C 5.499937 7.730935 2.454549 5.391183 6.706128 21 C 6.380870 8.643395 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033816 9.216211 5.076317 2.592560 7.976343 24 C 6.240080 8.360847 4.238349 3.511625 7.175093 25 C 5.423047 7.579020 2.857528 4.834713 6.499649 26 C 3.993687 4.247017 4.401534 11.272725 4.574383 27 C 4.331004 4.251178 5.169163 11.432371 4.625708 28 C 5.405813 4.795041 6.524592 12.744362 5.455667 29 C 6.107724 5.300752 7.194158 13.836081 6.161890 30 C 5.873917 5.293139 6.667717 13.713280 6.122791 31 C 4.886870 4.789402 5.334115 12.496525 5.381606 32 H 2.099530 2.149402 6.262752 9.416435 1.081321 33 H 3.232165 2.148167 6.087735 12.132066 3.144527 34 H 3.170849 4.892410 1.907554 8.095985 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122774 36 H 6.794624 8.857534 3.347899 7.720116 8.104356 37 H 6.739603 8.973694 4.064448 5.637740 7.944493 38 H 7.913288 10.150574 5.828676 3.485938 8.936264 39 H 6.520279 8.504376 4.881304 3.491962 7.321255 40 H 5.048290 7.074807 2.508211 5.652096 6.090936 41 H 4.104040 4.282641 4.916497 10.620899 4.393514 42 H 7.047732 6.010620 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427547 14.627649 6.913169 44 H 3.256401 3.979089 4.063097 10.900293 4.124873 45 H 2.506530 4.195760 2.736967 9.142532 3.746151 46 H 5.570234 6.812839 2.964505 9.588496 6.541280 47 H 6.602706 7.828140 3.475376 10.541079 7.667524 48 H 6.034203 6.809736 4.161722 11.278798 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730089 4.783749 3.914677 4.694591 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221012 8.882971 8.861727 8.894290 9.233792 20 C 7.277392 5.294033 5.231030 4.918119 5.468131 21 C 8.253112 6.317521 6.466843 6.131351 6.768045 22 C 9.116556 7.394228 7.528694 7.325894 7.875908 23 C 9.111737 7.595104 7.563946 7.518565 7.907936 24 C 8.235283 6.768334 6.540719 6.572193 6.834910 25 C 7.275244 5.577288 5.290906 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165971 4.686673 3.803838 4.786862 4.705518 29 C 4.505575 5.043330 4.345421 5.136835 5.146978 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282796 2.642694 1.921562 2.497052 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072160 5.684339 5.842793 4.953398 5.700144 37 H 8.499238 6.460301 6.755595 6.299393 7.056410 38 H 9.950476 8.249563 8.489067 8.260851 8.862814 39 H 8.485688 7.238744 6.889359 7.048738 7.169128 40 H 6.736971 5.109272 4.582955 4.582311 4.738368 41 H 3.799894 3.793033 2.719514 3.876425 3.841878 42 H 5.330248 6.088013 5.429666 6.191295 6.119748 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934668 12.657109 9.049310 31 C 4.511314 6.823769 6.573833 11.418093 7.715333 32 H 6.709679 7.846615 6.941167 8.667675 6.993571 33 H 5.682926 7.575811 7.146218 11.145553 7.982346 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024121 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251179 9.678276 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964204 9.808033 6.071050 45 H 2.547179 3.860279 3.476802 8.050799 4.410025 46 H 2.756530 4.804558 4.176136 8.526365 5.058091 47 H 2.705174 4.535845 4.423699 9.433428 5.598725 48 H 3.435112 5.728539 5.400638 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292104 8.082241 7.010788 28 C 10.027324 10.922804 10.652759 9.422820 8.377759 29 C 10.787116 11.783687 11.641017 10.465432 9.337207 30 C 10.268329 11.367646 11.388506 10.305494 9.085036 31 C 8.911248 10.036676 10.119142 9.086597 7.831767 32 H 7.742217 8.164414 7.888671 7.145761 6.668375 33 H 8.991495 9.939587 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674048 3.489228 35 H 6.796926 8.063655 8.385673 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595516 7.334654 6.366735 42 H 11.866051 12.850358 12.678665 11.483591 10.378624 43 H 10.999376 12.151555 12.255782 11.218365 9.964482 44 H 7.016477 8.170929 8.492104 7.731325 6.503121 45 H 5.328558 6.429563 6.742494 6.043622 4.859907 46 H 6.422599 7.400978 7.263572 6.095626 4.868594 47 H 6.813659 7.961507 8.092925 7.108692 5.797744 48 H 7.822455 8.914989 8.895386 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260302 7.057601 7.125588 33 H 3.000163 3.427924 3.797841 3.820751 3.430400 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274264 9.082173 10.454839 11.099898 10.456304 38 H 9.984005 10.556223 11.941821 12.773664 12.313379 39 H 8.093602 8.125630 9.411446 10.547158 10.529597 40 H 5.852830 6.089154 7.434669 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103759 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666549 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860062 0.000000 35 H 2.817954 7.099216 4.752653 3.499155 0.000000 36 H 7.822145 8.645530 8.506097 5.201000 5.216192 37 H 9.076263 8.204492 9.175983 5.577197 6.812330 38 H 10.968143 8.909809 10.780425 6.957710 8.937257 39 H 9.388500 7.201507 9.357880 4.970940 8.063243 40 H 7.082241 6.331623 7.461528 2.719892 5.603257 41 H 3.370755 5.081268 3.987892 3.169894 4.529553 42 H 3.392128 7.823610 4.583125 6.932386 6.068620 43 H 2.137027 7.935713 3.984636 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273944 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753648 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276036 5.403240 42 H 11.085201 12.184461 13.844614 11.523560 9.463380 43 H 9.702895 11.103599 13.066259 11.494733 9.198120 44 H 5.982640 7.017742 8.972893 8.257077 6.076027 45 H 4.760324 5.417561 7.242162 6.630678 4.570589 46 H 5.820738 6.868738 8.433147 6.315168 3.972597 47 H 5.435606 7.015761 8.903289 7.513990 5.114646 48 H 6.733547 8.114913 9.912824 8.025289 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761354 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563344 5.200210 4.599524 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922018684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378278878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000030 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2263 194. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000259 -0.000003045 -0.000002117 2 9 -0.000000279 -0.000001447 -0.000001027 3 9 0.000002454 0.000002877 0.000001454 4 8 0.000000685 0.000000908 0.000000344 5 7 -0.000001655 0.000000687 0.000000993 6 7 -0.000002362 0.000001173 0.000001626 7 7 -0.000002776 0.000002298 0.000002162 8 7 0.000000380 -0.000000950 -0.000000681 9 7 -0.000000289 0.000001545 0.000001255 10 6 -0.000002887 0.000002243 0.000002204 11 6 -0.000002197 0.000001324 0.000001421 12 6 -0.000001336 -0.000000301 0.000000186 13 6 0.000000190 -0.000000203 -0.000000157 14 6 0.000000836 -0.000001185 -0.000001050 15 6 0.000002388 -0.000001013 -0.000001316 16 6 0.000000341 -0.000001638 -0.000001248 17 6 -0.000000509 -0.000002759 -0.000001805 18 6 -0.000000146 -0.000001456 -0.000000971 19 6 -0.000000303 0.000001088 0.000000821 20 6 -0.000000225 -0.000000832 -0.000000527 21 6 -0.000001033 -0.000001281 -0.000000714 22 6 -0.000001106 -0.000000665 -0.000000210 23 6 -0.000000233 0.000000383 0.000000349 24 6 0.000000589 0.000000857 0.000000481 25 6 0.000000520 0.000000271 0.000000021 26 6 0.000000603 0.000000413 0.000000106 27 6 0.000001437 0.000001412 0.000000658 28 6 0.000001776 0.000001833 0.000000776 29 6 0.000001347 0.000001166 0.000000496 30 6 0.000000726 0.000000003 -0.000000101 31 6 0.000000350 -0.000000271 -0.000000480 32 1 -0.000002991 0.000002928 0.000002855 33 1 -0.000002060 0.000000858 0.000001157 34 1 0.000000464 0.000000473 0.000000268 35 1 0.000000499 -0.000001892 -0.000001453 36 1 -0.000000903 -0.000003290 -0.000002154 37 1 -0.000001609 -0.000002152 -0.000001152 38 1 -0.000001671 -0.000001040 -0.000000314 39 1 0.000001136 0.000001740 0.000000954 40 1 0.000001199 0.000000617 0.000000132 41 1 0.000001665 0.000001939 0.000001029 42 1 0.000001749 0.000001453 0.000000620 43 1 0.000000530 -0.000000584 -0.000000498 44 1 -0.000001762 -0.000000991 -0.000000239 45 1 -0.000001710 -0.000000659 -0.000000028 46 1 0.000002816 -0.000000314 -0.000000902 47 1 0.000002851 -0.000001768 -0.000001980 48 1 0.000002773 -0.000000757 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000051 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= 5.32D-11 DEPred=-1.14D-11 R=-4.65D+00 Trust test=-4.65D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.83452660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.074054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691883 2 9 0 -2.042497 10.785558 2.824374 3 9 0 2.437554 9.519137 0.032418 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078649 10.843443 5.978889 7 7 0 2.756056 12.416619 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289776 11.927159 10 6 0 3.051729 11.639094 5.571724 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367156 7.088610 3.437480 16 6 0 -1.515319 7.866022 5.789412 17 6 0 -2.201023 7.294469 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020133 4.760552 11.221766 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086659 6.433754 10.050954 22 6 0 0.860679 5.874087 10.893470 23 6 0 2.039616 5.337499 10.355806 24 6 0 2.257464 5.370844 8.971708 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009168 11.663279 6.073703 33 1 0 0.888003 12.447579 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738619 7.099964 8.970158 37 1 0 -0.983362 6.870277 10.480064 38 1 0 0.701962 5.856553 11.966867 39 1 0 3.172416 4.956759 8.560392 40 1 0 1.461721 5.952134 7.064905 41 1 0 1.964087 8.734168 2.460244 42 1 0 0.507700 10.988529 -0.889978 43 1 0 -1.569449 11.556204 0.430763 44 1 0 -0.968703 11.062310 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480908 6.483537 3.640647 47 1 0 -2.257152 6.472971 3.592357 48 1 0 -1.339876 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892660 5.497197 2.810642 0.000000 6 N 5.873979 5.190198 6.102713 3.050001 1.348857 7 N 7.592664 5.337439 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624357 13.066383 8.946687 10.038202 10 C 7.160626 5.850436 5.962830 3.965370 2.078518 11 C 6.566328 4.031925 4.998054 3.704684 1.346617 12 C 4.052660 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187576 11.508566 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782499 6.017755 6.920562 22 C 6.077383 9.882372 11.564401 6.897506 7.821468 23 C 6.762400 10.152214 11.145259 6.701485 7.876075 24 C 6.290490 9.251945 9.856554 5.552313 7.035951 25 C 4.973135 7.936501 8.936845 4.422024 6.025509 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942154 6.924679 6.600336 4.689058 3.120254 33 H 6.760056 3.424428 4.751317 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017341 6.769705 37 H 4.429220 8.663762 11.308070 6.518870 7.163514 38 H 6.780963 10.743012 12.603883 7.916837 8.661677 39 H 7.116278 9.699078 9.699570 5.747079 7.376922 40 H 4.908823 7.322816 7.945542 3.584576 5.552001 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128066 2.311030 6.100186 3.362675 2.074789 45 H 3.458548 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385690 6.632688 3.925126 5.936079 48 H 4.644692 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019415 11.061529 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746163 0.000000 11 C 2.204717 1.319584 5.592610 11.178428 2.084132 12 C 2.423553 3.593246 3.340187 9.959914 3.460159 13 C 3.273616 4.331232 2.941162 9.944813 4.230186 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694831 6.820099 3.160438 10.332965 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933973 7.965187 2.304645 7.761420 7.254174 18 C 5.140751 7.267129 1.375900 6.858050 6.437800 19 C 8.085525 10.192695 6.473621 1.162818 8.901590 20 C 5.499939 7.730940 2.454549 5.391183 6.706135 21 C 6.380880 8.643405 3.723888 4.831690 7.550400 22 C 7.094439 9.343247 4.867315 3.508665 8.145979 23 C 7.033801 9.216205 5.076318 2.592560 7.976335 24 C 6.240055 8.360834 4.238350 3.511626 7.175075 25 C 5.423028 7.579012 2.857529 4.834713 6.499637 26 C 3.993676 4.247011 4.401534 11.272722 4.574373 27 C 4.330988 4.251174 5.169165 11.432373 4.625693 28 C 5.405794 4.795030 6.524594 12.744365 5.455647 29 C 6.107707 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293121 6.667718 13.713276 6.122772 31 C 4.886860 4.789389 5.334115 12.496520 5.381592 32 H 2.099530 2.149402 6.262756 9.416418 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170844 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794659 8.857562 3.347899 7.720115 8.104393 37 H 6.739625 8.973712 4.064446 5.637740 7.944519 38 H 7.913294 10.150582 5.828676 3.485938 8.936276 39 H 6.520241 8.504354 4.881305 3.491963 7.321223 40 H 5.048261 7.074793 2.508213 5.652096 6.090914 41 H 4.104026 4.282644 4.916500 10.620904 4.393503 42 H 7.047713 6.010601 8.270986 14.835606 6.974878 43 H 6.678199 5.999549 7.427547 14.627644 6.913150 44 H 3.256402 3.979086 4.063083 10.900264 4.124872 45 H 2.506532 4.195760 2.736954 9.142501 3.746152 46 H 5.570232 6.812844 2.964518 9.588522 6.541281 47 H 6.602706 7.828141 3.475387 10.541103 7.667525 48 H 6.034199 6.809734 4.161731 11.278819 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730101 4.783756 3.914677 4.694586 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220997 8.882949 8.861722 8.894292 9.233810 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253114 6.317513 6.466843 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875919 23 C 9.111726 7.595084 7.563942 7.518568 7.907953 24 C 8.235268 6.768311 6.540714 6.572196 6.834929 25 C 7.275234 5.577269 5.290901 5.211970 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814146 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499245 6.460299 6.755597 6.299392 7.056413 38 H 9.950475 8.249552 8.489066 8.260851 8.862824 39 H 8.485667 7.238717 6.889351 7.048742 7.169151 40 H 6.736957 5.109251 4.582949 4.582316 4.738389 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530534 4.941941 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418088 7.715333 32 H 6.709690 7.846649 6.941185 8.667663 6.993582 33 H 5.682926 7.575820 7.146219 11.145538 7.982342 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506572 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808006 6.071034 45 H 2.547184 3.860296 3.476799 8.050769 4.410010 46 H 2.756531 4.804554 4.176143 8.526390 5.058106 47 H 2.705173 4.535835 4.423703 9.433451 5.598737 48 H 3.435112 5.728534 5.400643 10.196890 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640952 9.537851 9.292107 8.082242 7.010789 28 C 10.027329 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742238 8.164428 7.888666 7.145743 6.668364 33 H 8.991492 9.939580 9.986751 9.087204 8.046022 34 H 5.048919 5.935821 5.782127 4.674045 3.489225 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973120 8.595521 7.334656 6.366737 42 H 11.866054 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964481 44 H 7.016462 8.170909 8.492080 7.731300 6.503099 45 H 5.328546 6.429544 6.742467 6.043591 4.859881 46 H 6.422612 7.400995 7.263595 6.095652 4.868617 47 H 6.813667 7.961519 8.092945 7.108717 5.797765 48 H 7.822463 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460618 6.260277 7.057574 7.125567 33 H 3.000167 3.427936 3.797851 3.820752 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274266 9.082178 10.454844 11.099900 10.456303 38 H 9.984005 10.556228 11.941825 12.773666 12.313376 39 H 8.093598 8.125629 9.411447 10.547158 10.529595 40 H 5.852827 6.089154 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888537 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822151 8.645572 8.506109 5.201007 5.216192 37 H 9.076262 8.204526 9.175983 5.577204 6.812325 38 H 10.968140 8.909829 10.780419 6.957714 8.937253 39 H 9.388496 7.201472 9.357863 4.970934 8.063244 40 H 7.082240 6.331600 7.461517 2.719883 5.603260 41 H 3.370755 5.081253 3.987909 3.169896 4.529554 42 H 3.392128 7.823581 4.583125 6.932386 6.068623 43 H 2.137027 7.935691 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593532 3.805502 2.543554 3.046175 46 H 4.263643 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768076 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745231 10.012468 7.276036 5.403239 42 H 11.085206 12.184463 13.844615 11.523561 9.463382 43 H 9.702901 11.103596 13.066254 11.494730 9.198120 44 H 5.982648 7.017731 8.972874 8.257049 6.076006 45 H 4.760345 5.417559 7.242147 6.630642 4.570560 46 H 5.820733 6.868745 8.433162 6.315197 3.972623 47 H 5.435593 7.015762 8.903300 7.514019 5.114673 48 H 6.733540 8.114916 9.912834 8.025313 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921397144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377657331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000300 -0.000003033 -0.000002092 2 9 -0.000000331 -0.000001451 -0.000000900 3 9 0.000002393 0.000002896 0.000001487 4 8 0.000000736 0.000000729 0.000000440 5 7 -0.000002211 0.000000703 0.000000974 6 7 -0.000002168 0.000001514 0.000001458 7 7 -0.000002652 0.000002159 0.000002319 8 7 0.000000400 -0.000000939 -0.000000776 9 7 -0.000000322 0.000001574 0.000001212 10 6 -0.000002505 0.000002258 0.000002358 11 6 -0.000002226 0.000001201 0.000001458 12 6 -0.000001379 -0.000000352 0.000000025 13 6 0.000000207 -0.000000076 -0.000000086 14 6 0.000000851 -0.000001214 -0.000001115 15 6 0.000002413 -0.000001000 -0.000001322 16 6 0.000000349 -0.000001611 -0.000001236 17 6 -0.000000519 -0.000002588 -0.000001768 18 6 -0.000000152 -0.000001526 -0.000001089 19 6 -0.000000506 0.000001154 0.000000660 20 6 -0.000000175 -0.000000854 -0.000000575 21 6 -0.000000965 -0.000001326 -0.000000641 22 6 -0.000000887 -0.000000744 -0.000000301 23 6 -0.000000214 0.000000389 0.000000420 24 6 0.000000491 0.000000889 0.000000657 25 6 0.000000627 0.000000226 0.000000065 26 6 0.000000680 0.000000260 0.000000053 27 6 0.000001379 0.000001431 0.000000683 28 6 0.000001731 0.000001812 0.000000903 29 6 0.000001489 0.000001113 0.000000432 30 6 0.000000769 0.000000021 -0.000000213 31 6 0.000000360 -0.000000400 -0.000000299 32 1 -0.000003000 0.000002975 0.000002858 33 1 -0.000002085 0.000000890 0.000001130 34 1 0.000000573 0.000000478 0.000000189 35 1 0.000000419 -0.000001868 -0.000001472 36 1 -0.000000905 -0.000003299 -0.000002143 37 1 -0.000001633 -0.000002135 -0.000001131 38 1 -0.000001676 -0.000001031 -0.000000375 39 1 0.000001087 0.000001742 0.000000960 40 1 0.000001178 0.000000609 0.000000145 41 1 0.000001608 0.000002013 0.000001024 42 1 0.000001737 0.000001460 0.000000620 43 1 0.000000447 -0.000000546 -0.000000519 44 1 -0.000001806 -0.000000925 -0.000000282 45 1 -0.000001734 -0.000000703 -0.000000066 46 1 0.000002803 -0.000000307 -0.000000914 47 1 0.000002836 -0.000001793 -0.000001979 48 1 0.000002790 -0.000000771 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001411 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 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -5.05D-11 DEPred=-6.07D-12 R= 8.31D+00 Trust test= 8.31D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.42080606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.902878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972919 6.691896 2 9 0 -2.042505 10.785542 2.824360 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088602 11.135388 5.110542 6 7 0 2.078622 10.843472 5.978909 7 7 0 2.756049 12.416627 4.498239 8 7 0 -0.525809 7.362372 6.471547 9 7 0 3.815698 4.289729 11.927138 10 6 0 3.051708 11.639118 5.571748 11 6 0 1.512231 12.064741 4.232920 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760517 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433763 10.050955 22 6 0 0.860690 5.874084 10.893466 23 6 0 2.039614 5.337476 10.355796 24 6 0 2.257454 5.370815 8.971696 25 6 0 1.301093 5.929637 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361941 10.624943 0.121472 30 6 0 -0.782146 10.938166 0.849585 31 6 0 -0.919451 10.450133 2.139852 32 1 0 4.009139 11.663311 6.073741 33 1 0 0.888011 12.447572 3.438003 34 1 0 0.883796 7.976155 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100015 8.970176 37 1 0 -0.983340 6.870300 10.480071 38 1 0 0.701979 5.856555 11.966864 39 1 0 3.172396 4.956715 8.560375 40 1 0 1.461706 5.952112 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062319 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892666 5.497204 2.810639 0.000000 6 N 5.873939 5.190204 6.102735 3.050005 1.348857 7 N 7.592634 5.337455 5.332953 4.367315 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323691 9 N 9.347557 12.624369 13.066375 8.946687 10.038231 10 C 7.160589 5.850447 5.962852 3.965367 2.078519 11 C 6.566303 4.031939 4.998050 3.704672 1.346617 12 C 4.052634 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955535 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508576 12.173119 7.912797 9.039725 20 C 3.981365 7.578754 9.445941 4.705141 5.949939 21 C 4.703011 8.659506 10.782491 6.017748 6.920561 22 C 6.077384 9.882380 11.564392 6.897500 7.821475 23 C 6.762400 10.152223 11.145251 6.701485 7.876096 24 C 6.290489 9.251954 9.856550 5.552317 7.035981 25 C 4.973135 7.936507 8.936841 4.422029 6.025532 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621154 2.353497 4.939728 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942113 6.924691 6.600366 4.689058 3.120255 33 H 6.760040 3.424445 4.751296 4.184282 2.135287 34 H 4.108078 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607932 6.017331 6.769675 37 H 4.429222 8.663767 11.308060 6.518860 7.163502 38 H 6.780965 10.743020 12.603872 7.916829 8.661680 39 H 7.116277 9.699087 9.699567 5.747088 7.376961 40 H 4.908821 7.322820 7.945541 3.584588 5.552032 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398410 44 H 4.128046 2.311027 6.100181 3.362675 2.074790 45 H 3.458512 3.834243 6.737502 2.732535 2.040991 46 H 4.225580 4.648896 5.545413 2.588090 5.124800 47 H 3.521835 4.385687 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019446 11.061549 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746187 0.000000 11 C 2.204717 1.319584 5.592614 11.178451 2.084132 12 C 2.423553 3.593246 3.340200 9.959943 3.460160 13 C 3.273620 4.331229 2.941166 9.944820 4.230188 14 C 4.587164 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332941 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933936 7.965159 2.304646 7.761420 7.254138 18 C 5.140737 7.267116 1.375899 6.858049 6.437784 19 C 8.085552 10.192711 6.473620 1.162818 8.901610 20 C 5.499938 7.730936 2.454549 5.391183 6.706129 21 C 6.380868 8.643393 3.723888 4.831690 7.550382 22 C 7.094438 9.343243 4.867315 3.508665 8.145972 23 C 7.033821 9.216216 5.076317 2.592559 7.976348 24 C 6.240090 8.360854 4.238349 3.511625 7.175103 25 C 5.423055 7.579026 2.857527 4.834712 6.499656 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405815 4.795040 6.524592 12.744361 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873919 5.293141 6.667718 13.713281 6.122793 31 C 4.886872 4.789404 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262754 9.416443 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170851 4.892411 1.907553 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794615 8.857527 3.347899 7.720115 8.104348 37 H 6.739597 8.973689 4.064448 5.637739 7.944486 38 H 7.913286 10.150572 5.828676 3.485938 8.936261 39 H 6.520293 8.504387 4.881303 3.491962 7.321268 40 H 5.048302 7.074816 2.508210 5.652095 6.090947 41 H 4.104042 4.282639 4.916497 10.620898 4.393514 42 H 7.047734 6.010621 8.270984 14.835605 6.974904 43 H 6.678213 5.999572 7.427548 14.627651 6.913172 44 H 3.256401 3.979089 4.063100 10.900299 4.124873 45 H 2.506529 4.195760 2.736970 9.142539 3.746151 46 H 5.570236 6.812838 2.964502 9.588490 6.541281 47 H 6.602706 7.828140 3.475374 10.541073 7.667525 48 H 6.034204 6.809735 4.161720 11.278794 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783748 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349265 19 C 10.221017 8.882976 8.861728 8.894289 9.233788 20 C 7.277393 5.294035 5.231030 4.918118 5.468129 21 C 8.253111 6.317522 6.466842 6.131351 6.768044 22 C 9.116557 7.394230 7.528694 7.325894 7.875905 23 C 9.111741 7.595108 7.563947 7.518565 7.907933 24 C 8.235290 6.768340 6.540722 6.572192 6.834905 25 C 7.275250 5.577294 5.290908 5.211966 5.527395 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282796 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499234 6.460299 6.755594 6.299393 7.056410 38 H 9.950476 8.249564 8.489067 8.260851 8.862812 39 H 8.485697 7.238751 6.889362 7.048738 7.169122 40 H 6.736978 5.109279 4.582959 4.582311 4.738363 41 H 3.799890 3.793032 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920565 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719538 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709678 7.846608 6.941165 8.667682 6.993571 33 H 5.682925 7.575807 7.146217 11.145557 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848982 10.578389 43 H 6.506570 8.755399 8.635981 13.553266 9.826391 44 H 3.375474 5.095145 4.964205 9.808038 6.071053 45 H 2.547178 3.860274 3.476802 8.050805 4.410028 46 H 2.756530 4.804559 4.176135 8.526360 5.058089 47 H 2.705174 4.535849 4.423699 9.433423 5.598723 48 H 3.435112 5.728540 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640946 9.537846 9.292104 8.082242 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742213 8.164413 7.888676 7.145772 6.668383 33 H 8.991495 9.939588 9.986766 9.087222 8.046036 34 H 5.048912 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334654 6.366736 42 H 11.866050 12.850358 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255784 11.218367 9.964484 44 H 7.016479 8.170932 8.492109 7.731331 6.503127 45 H 5.328559 6.429565 6.742499 6.043630 4.859914 46 H 6.422597 7.400975 7.263567 6.095621 4.868589 47 H 6.813658 7.961505 8.092921 7.108687 5.797738 48 H 7.822454 8.914987 8.895383 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547457 5.460639 6.260305 7.057604 7.125591 33 H 3.000160 3.427919 3.797835 3.820747 3.430399 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274263 9.082170 10.454837 11.099896 10.456303 38 H 9.984004 10.556221 11.941819 12.773663 12.313378 39 H 8.093604 8.125631 9.411447 10.547159 10.529599 40 H 5.852832 6.089157 7.434671 8.441326 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012121 5.443940 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888537 4.860061 0.000000 35 H 2.817955 7.099217 4.752653 3.499154 0.000000 36 H 7.822143 8.645520 8.506093 5.200998 5.216192 37 H 9.076262 8.204483 9.175981 5.577194 6.812331 38 H 10.968143 8.909805 10.780426 6.957708 8.937258 39 H 9.388502 7.201523 9.357887 4.970943 8.063243 40 H 7.082243 6.331635 7.461533 2.719896 5.603257 41 H 3.370755 5.081270 3.987886 3.169894 4.529554 42 H 3.392128 7.823613 4.583121 6.932386 6.068621 43 H 2.137027 7.935716 3.984636 6.554314 4.568290 44 H 2.780793 5.160712 2.713978 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046169 46 H 4.263642 7.273946 6.122472 2.643119 3.063190 47 H 4.440392 8.506652 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745220 10.012457 7.276037 5.403242 42 H 11.085200 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103599 13.066259 11.494735 9.198122 44 H 5.982636 7.017742 8.972895 8.257085 6.076034 45 H 4.760318 5.417560 7.242164 6.630687 4.570598 46 H 5.820741 6.868737 8.433144 6.315161 3.972590 47 H 5.435610 7.015762 8.903288 7.513982 5.114639 48 H 6.733549 8.114913 9.912822 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465203 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922208000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378468163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3333 925. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000273 -0.000003048 -0.000002128 2 9 -0.000000295 -0.000001443 -0.000001009 3 9 0.000002449 0.000002878 0.000001453 4 8 0.000000667 0.000000878 0.000000364 5 7 -0.000001749 0.000000653 0.000001003 6 7 -0.000002344 0.000001205 0.000001593 7 7 -0.000002711 0.000002291 0.000002216 8 7 0.000000325 -0.000000917 -0.000000703 9 7 -0.000000316 0.000001560 0.000001231 10 6 -0.000002834 0.000002265 0.000002190 11 6 -0.000002225 0.000001313 0.000001424 12 6 -0.000001390 -0.000000294 0.000000182 13 6 0.000000213 -0.000000153 -0.000000157 14 6 0.000000850 -0.000001201 -0.000001045 15 6 0.000002408 -0.000001024 -0.000001316 16 6 0.000000390 -0.000001638 -0.000001257 17 6 -0.000000510 -0.000002762 -0.000001783 18 6 -0.000000126 -0.000001458 -0.000001009 19 6 -0.000000171 0.000001009 0.000000937 20 6 -0.000000209 -0.000000846 -0.000000544 21 6 -0.000001036 -0.000001275 -0.000000727 22 6 -0.000001162 -0.000000639 -0.000000177 23 6 -0.000000281 0.000000413 0.000000342 24 6 0.000000575 0.000000876 0.000000377 25 6 0.000000491 0.000000280 0.000000012 26 6 0.000000641 0.000000386 0.000000078 27 6 0.000001408 0.000001420 0.000000675 28 6 0.000001754 0.000001832 0.000000805 29 6 0.000001386 0.000001147 0.000000484 30 6 0.000000740 0.000000010 -0.000000129 31 6 0.000000380 -0.000000312 -0.000000427 32 1 -0.000003002 0.000002927 0.000002846 33 1 -0.000002065 0.000000861 0.000001155 34 1 0.000000486 0.000000483 0.000000243 35 1 0.000000491 -0.000001888 -0.000001450 36 1 -0.000000916 -0.000003300 -0.000002135 37 1 -0.000001619 -0.000002148 -0.000001142 38 1 -0.000001664 -0.000001045 -0.000000299 39 1 0.000001161 0.000001730 0.000000957 40 1 0.000001204 0.000000617 0.000000147 41 1 0.000001637 0.000001955 0.000001020 42 1 0.000001748 0.000001457 0.000000615 43 1 0.000000505 -0.000000565 -0.000000507 44 1 -0.000001731 -0.000001001 -0.000000227 45 1 -0.000001698 -0.000000649 -0.000000053 46 1 0.000002801 -0.000000304 -0.000000907 47 1 0.000002840 -0.000001778 -0.000001978 48 1 0.000002773 -0.000000760 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001411 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 0.000000047 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -2.91D-11 DEPred=-8.90D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.90291978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.834466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843445 5.978890 7 7 0 2.756055 12.416620 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927158 10 6 0 3.051728 11.639096 5.571726 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433756 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257463 5.370841 8.971707 25 6 0 1.301099 5.929651 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009166 11.663282 6.073705 33 1 0 0.888003 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983359 6.870281 10.480065 38 1 0 0.701964 5.856556 11.966867 39 1 0 3.172413 4.956753 8.560391 40 1 0 1.461719 5.952130 7.064904 41 1 0 1.964088 8.734169 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892660 5.497196 2.810642 0.000000 6 N 5.873976 5.190199 6.102714 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624358 13.066383 8.946687 10.038204 10 C 7.160624 5.850437 5.962831 3.965370 2.078518 11 C 6.566326 4.031926 4.998054 3.704684 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290490 9.251946 9.856555 5.552314 7.035954 25 C 4.973135 7.936502 8.936846 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791646 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924680 6.600337 4.689059 3.120254 33 H 6.760055 3.424429 4.751315 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663762 11.308068 6.518869 7.163511 38 H 6.780963 10.743012 12.603881 7.916836 8.661676 39 H 7.116278 9.699079 9.699571 5.747081 7.376926 40 H 4.908823 7.322817 7.945543 3.584578 5.552005 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933970 7.965186 2.304645 7.761420 7.254172 18 C 5.140750 7.267128 1.375900 6.858050 6.437800 19 C 8.085527 10.192696 6.473621 1.162818 8.901591 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380878 8.643403 3.723888 4.831690 7.550398 22 C 7.094438 9.343246 4.867315 3.508665 8.145978 23 C 7.033802 9.216206 5.076318 2.592560 7.976336 24 C 6.240058 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579014 2.857529 4.834713 6.499640 26 C 3.993677 4.247011 4.401534 11.272723 4.574374 27 C 4.330989 4.251174 5.169165 11.432373 4.625694 28 C 5.405795 4.795031 6.524594 12.744365 5.455648 29 C 6.107707 5.300735 7.194160 13.836081 6.161869 30 C 5.873904 5.293122 6.667718 13.713276 6.122773 31 C 4.886861 4.789390 5.334115 12.496521 5.381593 32 H 2.099530 2.149401 6.262756 9.416420 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794657 8.857560 3.347899 7.720115 8.104390 37 H 6.739621 8.973708 4.064446 5.637740 7.944515 38 H 7.913292 10.150579 5.828675 3.485938 8.936274 39 H 6.520246 8.504358 4.881305 3.491963 7.321229 40 H 5.048266 7.074797 2.508213 5.652096 6.090919 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678199 5.999550 7.427548 14.627644 6.913151 44 H 3.256402 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736955 9.142503 3.746152 46 H 5.570233 6.812844 2.964517 9.588521 6.541282 47 H 6.602706 7.828142 3.475386 10.541102 7.667526 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116552 7.394215 7.528692 7.325895 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907952 24 C 8.235271 6.768314 6.540715 6.572196 6.834928 25 C 7.275236 5.577271 5.290903 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499243 6.460297 6.755596 6.299391 7.056413 38 H 9.950474 8.249552 8.489066 8.260851 8.862823 39 H 8.485671 7.238720 6.889353 7.048743 7.169150 40 H 6.736960 5.109254 4.582950 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846647 6.941184 8.667664 6.993581 33 H 5.682926 7.575819 7.146218 11.145539 7.982343 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095153 4.964196 9.808008 6.071036 45 H 2.547184 3.860295 3.476799 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526389 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922808 10.652762 9.422823 8.377762 29 C 10.787118 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742236 8.164426 7.888667 7.145746 6.668367 33 H 8.991491 9.939580 9.986752 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385672 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378627 43 H 10.999373 12.151551 12.255779 11.218363 9.964482 44 H 7.016462 8.170909 8.492081 7.731302 6.503102 45 H 5.328546 6.429545 6.742469 6.043594 4.859883 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797764 48 H 7.822463 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260278 7.057576 7.125568 33 H 3.000166 3.427935 3.797849 3.820751 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274265 9.082177 10.454842 11.099899 10.456302 38 H 9.984005 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089155 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888538 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645569 8.506108 5.201006 5.216192 37 H 9.076261 8.204521 9.175981 5.577202 6.812325 38 H 10.968140 8.909826 10.780418 6.957714 8.937253 39 H 9.388497 7.201478 9.357867 4.970935 8.063245 40 H 7.082241 6.331605 7.461520 2.719886 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823582 4.583124 6.932386 6.068623 43 H 2.137027 7.935692 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012466 7.276037 5.403241 42 H 11.085206 12.184462 13.844614 11.523562 9.463383 43 H 9.702901 11.103596 13.066254 11.494731 9.198122 44 H 5.982647 7.017730 8.972874 8.257052 6.076009 45 H 4.760343 5.417557 7.242147 6.630646 4.570564 46 H 5.820733 6.868745 8.433162 6.315196 3.972622 47 H 5.435594 7.015762 8.903300 7.514017 5.114670 48 H 6.733541 8.114916 9.912833 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921202779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377462982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2987 2513. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000209 -0.000003056 -0.000002112 2 9 -0.000000377 -0.000001430 -0.000000892 3 9 0.000002390 0.000002902 0.000001473 4 8 0.000000674 0.000000726 0.000000465 5 7 -0.000002226 0.000000721 0.000000965 6 7 -0.000002195 0.000001517 0.000001439 7 7 -0.000002593 0.000002157 0.000002336 8 7 0.000000396 -0.000000886 -0.000000948 9 7 -0.000000410 0.000001626 0.000001133 10 6 -0.000002489 0.000002281 0.000002341 11 6 -0.000002295 0.000001150 0.000001483 12 6 -0.000001393 -0.000000366 0.000000028 13 6 0.000000254 -0.000000009 -0.000000148 14 6 0.000000834 -0.000001221 -0.000001062 15 6 0.000002429 -0.000001001 -0.000001334 16 6 0.000000284 -0.000001590 -0.000001263 17 6 -0.000000613 -0.000002553 -0.000001767 18 6 -0.000000191 -0.000001551 -0.000000982 19 6 -0.000000249 0.000000999 0.000000885 20 6 -0.000000151 -0.000000860 -0.000000608 21 6 -0.000000981 -0.000001327 -0.000000571 22 6 -0.000000936 -0.000000725 -0.000000263 23 6 -0.000000330 0.000000458 0.000000336 24 6 0.000000497 0.000000895 0.000000571 25 6 0.000000675 0.000000209 0.000000043 26 6 0.000000843 0.000000208 -0.000000013 27 6 0.000001249 0.000001482 0.000000721 28 6 0.000001735 0.000001751 0.000001033 29 6 0.000001589 0.000001083 0.000000365 30 6 0.000000692 0.000000073 -0.000000243 31 6 0.000000466 -0.000000516 -0.000000155 32 1 -0.000003005 0.000002973 0.000002858 33 1 -0.000002079 0.000000901 0.000001131 34 1 0.000000599 0.000000501 0.000000158 35 1 0.000000436 -0.000001896 -0.000001465 36 1 -0.000000909 -0.000003312 -0.000002119 37 1 -0.000001654 -0.000002124 -0.000001125 38 1 -0.000001669 -0.000001036 -0.000000357 39 1 0.000001114 0.000001730 0.000000966 40 1 0.000001177 0.000000613 0.000000121 41 1 0.000001571 0.000002049 0.000000989 42 1 0.000001730 0.000001479 0.000000591 43 1 0.000000408 -0.000000513 -0.000000541 44 1 -0.000001764 -0.000000942 -0.000000262 45 1 -0.000001730 -0.000000690 -0.000000084 46 1 0.000002786 -0.000000300 -0.000000921 47 1 0.000002836 -0.000001796 -0.000001981 48 1 0.000002787 -0.000000783 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001412 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 0.000000056 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= 7.05D-11 DEPred=-7.83D-12 R=-9.00D+00 Trust test=-9.00D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.58204730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.438874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972919 6.691896 2 9 0 -2.042505 10.785542 2.824360 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047526 8.397433 4.476822 5 7 0 1.088602 11.135389 5.110542 6 7 0 2.078622 10.843472 5.978909 7 7 0 2.756048 12.416628 4.498239 8 7 0 -0.525809 7.362372 6.471547 9 7 0 3.815698 4.289728 11.927138 10 6 0 3.051707 11.639119 5.571749 11 6 0 1.512230 12.064742 4.232920 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039723 7.759750 19 6 0 3.020128 4.760515 11.221749 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874085 10.893466 23 6 0 2.039614 5.337476 10.355795 24 6 0 2.257453 5.370814 8.971695 25 6 0 1.301092 5.929636 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782146 10.938166 0.849585 31 6 0 -0.919451 10.450132 2.139851 32 1 0 4.009138 11.663313 6.073742 33 1 0 0.888011 12.447572 3.438003 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100016 8.970176 37 1 0 -0.983338 6.870302 10.480071 38 1 0 0.701980 5.856556 11.966864 39 1 0 3.172395 4.956712 8.560375 40 1 0 1.461705 5.952110 7.064896 41 1 0 1.964095 8.734180 2.460254 42 1 0 0.507702 10.988507 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062319 4.851974 45 1 0 -0.299211 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892666 5.497204 2.810639 0.000000 6 N 5.873939 5.190204 6.102736 3.050005 1.348857 7 N 7.592633 5.337455 5.332953 4.367315 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624369 13.066375 8.946687 10.038232 10 C 7.160588 5.850447 5.962853 3.965367 2.078519 11 C 6.566302 4.031939 4.998051 3.704672 1.346617 12 C 4.052634 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877990 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508577 12.173119 7.912798 9.039727 20 C 3.981366 7.578753 9.445941 4.705142 5.949940 21 C 4.703011 8.659506 10.782490 6.017748 6.920561 22 C 6.077384 9.882380 11.564391 6.897500 7.821475 23 C 6.762400 10.152223 11.145251 6.701485 7.876097 24 C 6.290489 9.251954 9.856550 5.552318 7.035982 25 C 4.973134 7.936507 8.936841 4.422029 6.025533 26 C 5.250404 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657720 31 C 5.583095 1.357314 4.071553 3.680218 3.650596 32 H 7.942112 6.924691 6.600367 4.689059 3.120255 33 H 6.760039 3.424445 4.751296 4.184282 2.135287 34 H 4.108078 4.774543 5.743734 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607932 6.017332 6.769675 37 H 4.429223 8.663766 11.308059 6.518860 7.163501 38 H 6.780965 10.743020 12.603872 7.916829 8.661680 39 H 7.116277 9.699088 9.699568 5.747089 7.376963 40 H 4.908821 7.322820 7.945541 3.584588 5.552034 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353747 2.558719 4.512693 5.761683 5.398410 44 H 4.128045 2.311027 6.100181 3.362675 2.074790 45 H 3.458511 3.834243 6.737501 2.732535 2.040991 46 H 4.225580 4.648896 5.545413 2.588090 5.124800 47 H 3.521835 4.385688 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019447 11.061551 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746189 0.000000 11 C 2.204717 1.319584 5.592614 11.178452 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933936 7.965158 2.304646 7.761421 7.254137 18 C 5.140737 7.267117 1.375900 6.858050 6.437784 19 C 8.085553 10.192713 6.473620 1.162818 8.901612 20 C 5.499939 7.730936 2.454549 5.391183 6.706129 21 C 6.380867 8.643392 3.723888 4.831690 7.550382 22 C 7.094438 9.343243 4.867315 3.508665 8.145971 23 C 7.033822 9.216216 5.076317 2.592560 7.976349 24 C 6.240092 8.360856 4.238349 3.511625 7.175105 25 C 5.423057 7.579028 2.857527 4.834713 6.499658 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251178 5.169163 11.432371 4.625709 28 C 5.405815 4.795041 6.524592 12.744361 5.455669 29 C 6.107727 5.300753 7.194159 13.836081 6.161893 30 C 5.873919 5.293142 6.667718 13.713281 6.122794 31 C 4.886872 4.789404 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262754 9.416444 1.081321 33 H 3.232165 2.148167 6.087736 12.132072 3.144527 34 H 3.170851 4.892411 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794615 8.857526 3.347900 7.720116 8.104347 37 H 6.739595 8.973687 4.064448 5.637740 7.944485 38 H 7.913285 10.150572 5.828676 3.485938 8.936260 39 H 6.520295 8.504389 4.881303 3.491962 7.321271 40 H 5.048305 7.074818 2.508210 5.652096 6.090950 41 H 4.104043 4.282639 4.916497 10.620898 4.393515 42 H 7.047734 6.010622 8.270984 14.835605 6.974904 43 H 6.678214 5.999573 7.427548 14.627651 6.913172 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736970 9.142540 3.746150 46 H 5.570236 6.812839 2.964502 9.588489 6.541281 47 H 6.602706 7.828140 3.475373 10.541072 7.667525 48 H 6.034205 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783748 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221018 8.882977 8.861728 8.894289 9.233787 20 C 7.277393 5.294036 5.231031 4.918118 5.468129 21 C 8.253111 6.317522 6.466842 6.131351 6.768044 22 C 9.116557 7.394230 7.528694 7.325894 7.875905 23 C 9.111742 7.595109 7.563948 7.518565 7.907932 24 C 8.235291 6.768341 6.540722 6.572192 6.834904 25 C 7.275251 5.577295 5.290909 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814143 34 H 4.282796 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499233 6.460299 6.755593 6.299393 7.056410 38 H 9.950475 8.249564 8.489067 8.260851 8.862812 39 H 8.485699 7.238753 6.889363 7.048737 7.169121 40 H 6.736980 5.109281 4.582959 4.582310 4.738361 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920565 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132546 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846607 6.941165 8.667683 6.993571 33 H 5.682925 7.575807 7.146217 11.145558 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268976 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940550 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095145 4.964205 9.808039 6.071054 45 H 2.547178 3.860274 3.476802 8.050807 4.410029 46 H 2.756530 4.804560 4.176134 8.526359 5.058088 47 H 2.705174 4.535849 4.423698 9.433422 5.598723 48 H 3.435112 5.728540 5.400638 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864574 6.662478 27 C 8.640946 9.537845 9.292104 8.082243 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465434 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742212 8.164412 7.888677 7.145774 6.668385 33 H 8.991495 9.939588 9.986767 9.087224 8.046037 34 H 5.048912 5.935817 5.782127 4.674051 3.489230 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334655 6.366736 42 H 11.866050 12.850358 12.678665 11.483592 10.378625 43 H 10.999376 12.151556 12.255784 11.218367 9.964484 44 H 7.016479 8.170932 8.492110 7.731332 6.503128 45 H 5.328559 6.429566 6.742500 6.043631 4.859915 46 H 6.422597 7.400974 7.263566 6.095620 4.868588 47 H 6.813658 7.961504 8.092920 7.108685 5.797737 48 H 7.822454 8.914986 8.895382 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386297 32 H 5.547458 5.460639 6.260305 7.057604 7.125592 33 H 3.000160 3.427919 3.797835 3.820747 3.430400 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454836 11.099896 10.456303 38 H 9.984004 10.556221 11.941818 12.773663 12.313378 39 H 8.093605 8.125632 9.411448 10.547160 10.529599 40 H 5.852833 6.089157 7.434671 8.441327 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166366 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499665 5.265414 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888537 4.860061 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822143 8.645520 8.506093 5.200998 5.216192 37 H 9.076262 8.204482 9.175980 5.577194 6.812331 38 H 10.968143 8.909804 10.780425 6.957708 8.937258 39 H 9.388503 7.201526 9.357889 4.970944 8.063243 40 H 7.082243 6.331638 7.461535 2.719897 5.603257 41 H 3.370755 5.081271 3.987886 3.169894 4.529554 42 H 3.392128 7.823614 4.583121 6.932386 6.068621 43 H 2.137027 7.935717 3.984637 6.554315 4.568290 44 H 2.780792 5.160712 2.713978 3.632725 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046169 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012456 7.276038 5.403243 42 H 11.085200 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103599 13.066259 11.494736 9.198122 44 H 5.982636 7.017742 8.972896 8.257086 6.076035 45 H 4.760318 5.417559 7.242164 6.630689 4.570599 46 H 5.820741 6.868737 8.433143 6.315160 3.972589 47 H 5.435610 7.015763 8.903288 7.513980 5.114637 48 H 6.733549 8.114913 9.912822 8.025283 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930400 4.837825 48 H 3.563346 5.200211 4.599524 4.427169 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921787801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378047981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3227 377. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000290 -0.000003043 -0.000002122 2 9 -0.000000249 -0.000001457 -0.000001031 3 9 0.000002466 0.000002869 0.000001451 4 8 0.000000712 0.000000885 0.000000335 5 7 -0.000001677 0.000000707 0.000000989 6 7 -0.000002344 0.000001174 0.000001625 7 7 -0.000002778 0.000002297 0.000002177 8 7 0.000000383 -0.000000953 -0.000000645 9 7 -0.000000270 0.000001535 0.000001272 10 6 -0.000002857 0.000002240 0.000002203 11 6 -0.000002207 0.000001320 0.000001406 12 6 -0.000001376 -0.000000298 0.000000178 13 6 0.000000180 -0.000000175 -0.000000117 14 6 0.000000835 -0.000001201 -0.000001058 15 6 0.000002401 -0.000001012 -0.000001305 16 6 0.000000352 -0.000001637 -0.000001231 17 6 -0.000000479 -0.000002759 -0.000001814 18 6 -0.000000123 -0.000001461 -0.000001003 19 6 -0.000000357 0.000001116 0.000000773 20 6 -0.000000217 -0.000000838 -0.000000510 21 6 -0.000001020 -0.000001282 -0.000000755 22 6 -0.000001096 -0.000000668 -0.000000221 23 6 -0.000000230 0.000000386 0.000000365 24 6 0.000000577 0.000000864 0.000000484 25 6 0.000000495 0.000000277 0.000000040 26 6 0.000000532 0.000000430 0.000000123 27 6 0.000001478 0.000001388 0.000000653 28 6 0.000001759 0.000001865 0.000000722 29 6 0.000001300 0.000001177 0.000000525 30 6 0.000000761 -0.000000025 -0.000000080 31 6 0.000000311 -0.000000226 -0.000000539 32 1 -0.000002985 0.000002927 0.000002856 33 1 -0.000002058 0.000000860 0.000001164 34 1 0.000000463 0.000000467 0.000000277 35 1 0.000000493 -0.000001882 -0.000001459 36 1 -0.000000907 -0.000003296 -0.000002148 37 1 -0.000001604 -0.000002157 -0.000001152 38 1 -0.000001667 -0.000001042 -0.000000316 39 1 0.000001136 0.000001744 0.000000959 40 1 0.000001201 0.000000616 0.000000146 41 1 0.000001684 0.000001922 0.000001046 42 1 0.000001753 0.000001446 0.000000635 43 1 0.000000548 -0.000000596 -0.000000485 44 1 -0.000001751 -0.000000998 -0.000000240 45 1 -0.000001708 -0.000000666 -0.000000034 46 1 0.000002813 -0.000000313 -0.000000903 47 1 0.000002843 -0.000001773 -0.000001978 48 1 0.000002773 -0.000000753 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001412 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 0.000000054 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -4.55D-12 DEPred=-8.44D-12 R= 5.39D-01 Trust test= 5.39D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.41573633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.291366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843446 5.978889 7 7 0 2.756054 12.416620 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927158 10 6 0 3.051728 11.639097 5.571726 11 6 0 1.512233 12.064738 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885718 7.039709 7.759746 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045828 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938184 0.849596 31 6 0 -0.919447 10.450143 2.139860 32 1 0 4.009166 11.663283 6.073705 33 1 0 0.888002 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983358 6.870282 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172413 4.956752 8.560391 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734169 2.460245 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062310 4.851992 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640648 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892660 5.497196 2.810642 0.000000 6 N 5.873976 5.190198 6.102714 3.050001 1.348857 7 N 7.592662 5.337440 5.332945 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624358 13.066383 8.946687 10.038205 10 C 7.160624 5.850436 5.962830 3.965371 2.078518 11 C 6.566326 4.031926 4.998053 3.704684 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936502 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942152 6.924680 6.600337 4.689059 3.120254 33 H 6.760055 3.424428 4.751315 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174340 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308068 6.518868 7.163511 38 H 6.780964 10.743012 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699571 5.747081 7.376927 40 H 4.908822 7.322817 7.945543 3.584579 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353755 2.558719 4.512692 5.761683 5.398400 44 H 4.128064 2.311030 6.100186 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019418 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746166 0.000000 11 C 2.204717 1.319584 5.592610 11.178431 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460159 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692419 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933971 7.965186 2.304646 7.761420 7.254173 18 C 5.140751 7.267129 1.375900 6.858050 6.437800 19 C 8.085528 10.192697 6.473621 1.162818 8.901593 20 C 5.499940 7.730941 2.454549 5.391183 6.706135 21 C 6.380879 8.643403 3.723888 4.831690 7.550398 22 C 7.094438 9.343247 4.867315 3.508665 8.145979 23 C 7.033803 9.216207 5.076318 2.592560 7.976337 24 C 6.240060 8.360838 4.238350 3.511626 7.175080 25 C 5.423033 7.579016 2.857529 4.834713 6.499642 26 C 3.993677 4.247011 4.401534 11.272723 4.574374 27 C 4.330989 4.251174 5.169165 11.432373 4.625694 28 C 5.405795 4.795030 6.524594 12.744365 5.455648 29 C 6.107707 5.300734 7.194160 13.836081 6.161869 30 C 5.873903 5.293121 6.667718 13.713276 6.122772 31 C 4.886860 4.789389 5.334115 12.496521 5.381593 32 H 2.099530 2.149402 6.262757 9.416422 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170846 4.892418 1.907554 8.095984 4.262601 35 H 5.080705 6.104592 3.318465 10.928645 6.122772 36 H 6.794657 8.857560 3.347899 7.720115 8.104390 37 H 6.739621 8.973708 4.064446 5.637740 7.944515 38 H 7.913292 10.150579 5.828675 3.485938 8.936274 39 H 6.520248 8.504361 4.881305 3.491963 7.321231 40 H 5.048268 7.074799 2.508213 5.652096 6.090921 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047713 6.010601 8.270986 14.835606 6.974878 43 H 6.678199 5.999549 7.427547 14.627644 6.913150 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195759 2.736955 9.142503 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602707 7.828142 3.475386 10.541101 7.667526 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730099 4.783755 3.914677 4.694586 18 C 6.590869 4.327564 4.230883 3.663405 4.349270 19 C 10.220999 8.882951 8.861722 8.894292 9.233809 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875918 23 C 9.111728 7.595086 7.563943 7.518568 7.907951 24 C 8.235272 6.768314 6.540715 6.572196 6.834928 25 C 7.275237 5.577272 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499242 6.460296 6.755596 6.299391 7.056413 38 H 9.950474 8.249551 8.489065 8.260851 8.862823 39 H 8.485673 7.238721 6.889353 7.048743 7.169149 40 H 6.736962 5.109255 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119752 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886762 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846648 6.941185 8.667666 6.993582 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631217 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476799 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742236 8.164427 7.888668 7.145749 6.668370 33 H 8.991491 9.939580 9.986752 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016461 8.170909 8.492081 7.731302 6.503102 45 H 5.328546 6.429544 6.742469 6.043594 4.859884 46 H 6.422612 7.400994 7.263593 6.095650 4.868616 47 H 6.813667 7.961519 8.092943 7.108715 5.797763 48 H 7.822462 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547444 5.460619 6.260278 7.057575 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430392 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773664 12.313376 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852829 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888538 4.860069 0.000000 35 H 2.817956 7.099216 4.752645 3.499155 0.000000 36 H 7.822151 8.645570 8.506108 5.201006 5.216192 37 H 9.076261 8.204521 9.175981 5.577202 6.812325 38 H 10.968139 8.909827 10.780418 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970936 8.063245 40 H 7.082241 6.331608 7.461521 2.719886 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823582 4.583124 6.932386 6.068623 43 H 2.137027 7.935692 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463383 43 H 9.702900 11.103595 13.066254 11.494732 9.198122 44 H 5.982646 7.017729 8.972873 8.257053 6.076010 45 H 4.760343 5.417556 7.242146 6.630647 4.570564 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435594 7.015762 8.903300 7.514016 5.114669 48 H 6.733541 8.114916 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921205024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377465219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000399 -0.000003010 -0.000002099 2 9 -0.000000400 -0.000001427 -0.000000870 3 9 0.000002357 0.000002908 0.000001501 4 8 0.000000699 0.000000713 0.000000478 5 7 -0.000002273 0.000000683 0.000001002 6 7 -0.000002140 0.000001532 0.000001446 7 7 -0.000002604 0.000002142 0.000002356 8 7 0.000000317 -0.000000963 -0.000000658 9 7 -0.000000347 0.000001592 0.000001186 10 6 -0.000002513 0.000002271 0.000002335 11 6 -0.000002220 0.000001193 0.000001458 12 6 -0.000001374 -0.000000388 0.000000024 13 6 0.000000269 -0.000000036 -0.000000096 14 6 0.000000854 -0.000001224 -0.000001141 15 6 0.000002435 -0.000001008 -0.000001328 16 6 0.000000461 -0.000001645 -0.000001199 17 6 -0.000000428 -0.000002614 -0.000001723 18 6 -0.000000067 -0.000001514 -0.000001213 19 6 -0.000000148 0.000000936 0.000000981 20 6 -0.000000195 -0.000000852 -0.000000607 21 6 -0.000001006 -0.000001290 -0.000000788 22 6 -0.000001142 -0.000000627 -0.000000189 23 6 -0.000000311 0.000000446 0.000000335 24 6 0.000000492 0.000000923 0.000000321 25 6 0.000000494 0.000000295 0.000000053 26 6 0.000000794 0.000000204 0.000000033 27 6 0.000001338 0.000001454 0.000000672 28 6 0.000001729 0.000001782 0.000000972 29 6 0.000001573 0.000001077 0.000000402 30 6 0.000000753 0.000000056 -0.000000280 31 6 0.000000413 -0.000000460 -0.000000222 32 1 -0.000003018 0.000002974 0.000002850 33 1 -0.000002101 0.000000905 0.000001114 34 1 0.000000576 0.000000506 0.000000146 35 1 0.000000395 -0.000001861 -0.000001477 36 1 -0.000000921 -0.000003300 -0.000002143 37 1 -0.000001617 -0.000002145 -0.000001109 38 1 -0.000001652 -0.000001050 -0.000000297 39 1 0.000001159 0.000001705 0.000000976 40 1 0.000001192 0.000000597 0.000000199 41 1 0.000001568 0.000002045 0.000001006 42 1 0.000001730 0.000001469 0.000000610 43 1 0.000000410 -0.000000518 -0.000000533 44 1 -0.000001801 -0.000000915 -0.000000284 45 1 -0.000001735 -0.000000699 -0.000000077 46 1 0.000002789 -0.000000296 -0.000000916 47 1 0.000002825 -0.000001796 -0.000001976 48 1 0.000002788 -0.000000773 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001412 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 0.000000056 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= 5.91D-12 DEPred=-8.29D-12 R=-7.13D-01 Trust test=-7.13D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.76301807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 -0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 -0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.227967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972921 6.691896 2 9 0 -2.042505 10.785541 2.824359 3 9 0 2.437565 9.519137 0.032425 4 8 0 1.047526 8.397434 4.476823 5 7 0 1.088601 11.135389 5.110542 6 7 0 2.078620 10.843473 5.978910 7 7 0 2.756048 12.416628 4.498240 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815697 4.289725 11.927138 10 6 0 3.051706 11.639120 5.571751 11 6 0 1.512230 12.064742 4.232920 12 6 0 -0.149036 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201009 7.294508 8.052840 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020127 4.760514 11.221749 20 6 0 0.115656 6.462884 8.663407 21 6 0 -0.086644 6.433765 10.050955 22 6 0 0.860691 5.874086 10.893466 23 6 0 2.039614 5.337475 10.355795 24 6 0 2.257452 5.370811 8.971695 25 6 0 1.301092 5.929634 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343380 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361941 10.624943 0.121471 30 6 0 -0.782146 10.938165 0.849584 31 6 0 -0.919451 10.450132 2.139851 32 1 0 4.009137 11.663314 6.073744 33 1 0 0.888012 12.447572 3.438002 34 1 0 0.883797 7.976156 5.342369 35 1 0 -2.247597 8.940678 4.114300 36 1 0 -2.738601 7.100018 8.970177 37 1 0 -0.983336 6.870305 10.480071 38 1 0 0.701981 5.856558 11.966864 39 1 0 3.172393 4.956708 8.560374 40 1 0 1.461704 5.952107 7.064896 41 1 0 1.964096 8.734181 2.460254 42 1 0 0.507702 10.988507 -0.889987 43 1 0 -1.569456 11.556175 0.430744 44 1 0 -0.968717 11.062319 4.851973 45 1 0 -0.299212 10.072567 6.164121 46 1 0 -0.480888 6.483537 3.640663 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339856 7.401341 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402612 3.892667 5.497204 2.810639 0.000000 6 N 5.873936 5.190205 6.102736 3.050006 1.348857 7 N 7.592631 5.337456 5.332953 4.367314 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323692 9 N 9.347558 12.624371 13.066376 8.946688 10.038234 10 C 7.160586 5.850448 5.962854 3.965367 2.078519 11 C 6.566301 4.031940 4.998050 3.704671 1.346617 12 C 4.052632 3.011241 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877990 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745306 3.807807 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234377 17 C 1.716066 6.288835 9.528504 4.955535 5.850728 18 C 2.542776 6.302968 8.769447 4.044551 5.262194 19 C 8.187576 11.508578 12.173120 7.912798 9.039728 20 C 3.981365 7.578754 9.445941 4.705141 5.949939 21 C 4.703011 8.659505 10.782490 6.017747 6.920559 22 C 6.077384 9.882380 11.564391 6.897500 7.821475 23 C 6.762400 10.152224 11.145252 6.701485 7.876098 24 C 6.290489 9.251955 9.856551 5.552319 7.035984 25 C 4.973134 7.936508 8.936842 4.422030 6.025535 26 C 5.250404 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067487 30 C 6.915759 2.347666 3.612191 4.791646 4.657720 31 C 5.583095 1.357314 4.071554 3.680218 3.650597 32 H 7.942110 6.924692 6.600368 4.689059 3.120255 33 H 6.760038 3.424446 4.751294 4.184281 2.135287 34 H 4.108078 4.774543 5.743734 0.976449 3.174342 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607932 6.017331 6.769673 37 H 4.429222 8.663765 11.308058 6.518858 7.163498 38 H 6.780965 10.743020 12.603871 7.916828 8.661679 39 H 7.116277 9.699089 9.699569 5.747091 7.376967 40 H 4.908821 7.322822 7.945543 3.584591 5.552038 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353747 2.558719 4.512693 5.761683 5.398411 44 H 4.128044 2.311027 6.100180 3.362675 2.074790 45 H 3.458509 3.834243 6.737502 2.732536 2.040991 46 H 4.225581 4.648896 5.545414 2.588090 5.124800 47 H 3.521836 4.385687 6.632687 3.925128 5.936079 48 H 4.644708 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019449 11.061552 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746190 0.000000 11 C 2.204717 1.319584 5.592614 11.178453 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273620 4.331230 2.941166 9.944822 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670914 6.373352 1.303110 8.881513 5.928006 17 C 5.933934 7.965156 2.304645 7.761420 7.254135 18 C 5.140736 7.267115 1.375899 6.858050 6.437782 19 C 8.085555 10.192714 6.473620 1.162818 8.901613 20 C 5.499938 7.730936 2.454549 5.391183 6.706128 21 C 6.380865 8.643390 3.723888 4.831691 7.550379 22 C 7.094436 9.343241 4.867315 3.508666 8.145970 23 C 7.033823 9.216217 5.076317 2.592560 7.976349 24 C 6.240094 8.360858 4.238349 3.511626 7.175107 25 C 5.423059 7.579029 2.857527 4.834713 6.499660 26 C 3.993690 4.247017 4.401535 11.272727 4.574386 27 C 4.331007 4.251178 5.169163 11.432372 4.625710 28 C 5.405816 4.795041 6.524592 12.744363 5.455670 29 C 6.107728 5.300754 7.194159 13.836082 6.161894 30 C 5.873920 5.293143 6.667718 13.713282 6.122795 31 C 4.886873 4.789405 5.334117 12.496528 5.381609 32 H 2.099530 2.149402 6.262753 9.416445 1.081321 33 H 3.232165 2.148167 6.087736 12.132074 3.144527 34 H 3.170852 4.892410 1.907554 8.095986 4.262599 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794612 8.857524 3.347899 7.720115 8.104344 37 H 6.739591 8.973684 4.064447 5.637740 7.944481 38 H 7.913283 10.150569 5.828676 3.485939 8.936258 39 H 6.520299 8.504393 4.881303 3.491962 7.321275 40 H 5.048308 7.074821 2.508210 5.652096 6.090953 41 H 4.104043 4.282639 4.916498 10.620899 4.393515 42 H 7.047735 6.010622 8.270984 14.835606 6.974906 43 H 6.678215 5.999574 7.427548 14.627653 6.913173 44 H 3.256400 3.979090 4.063101 10.900302 4.124873 45 H 2.506529 4.195760 2.736971 9.142543 3.746150 46 H 5.570236 6.812838 2.964501 9.588489 6.541281 47 H 6.602706 7.828140 3.475373 10.541072 7.667525 48 H 6.034205 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914666 2.552179 1.532915 0.000000 16 C 5.405356 2.952299 2.506307 1.501619 2.481513 17 C 7.150879 4.730084 4.783747 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221019 8.882979 8.861729 8.894289 9.233787 20 C 7.277393 5.294036 5.231031 4.918118 5.468128 21 C 8.253110 6.317521 6.466841 6.131350 6.768044 22 C 9.116556 7.394230 7.528693 7.325893 7.875905 23 C 9.111743 7.595110 7.563948 7.518565 7.907932 24 C 8.235293 6.768343 6.540723 6.572192 6.834904 25 C 7.275253 5.577297 5.290910 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426714 4.675318 31 C 3.591793 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282796 2.642696 1.921562 2.497050 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072152 5.684332 5.842790 4.953398 5.700147 37 H 8.499230 6.460297 6.755592 6.299392 7.056410 38 H 9.950474 8.249564 8.489066 8.260850 8.862812 39 H 8.485702 7.238756 6.889365 7.048738 7.169121 40 H 6.736983 5.109284 4.582961 4.582311 4.738361 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920566 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955933 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590085 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451730 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530532 4.941940 3.759462 2.452933 2.423830 25 C 4.146677 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219639 6.713637 27 C 4.871667 7.220418 6.527385 10.446380 7.324444 28 C 6.132547 8.521000 7.886757 11.780869 8.709598 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196116 7.934668 12.657112 9.049311 31 C 4.511314 6.823767 6.573833 11.418096 7.715334 32 H 6.709677 7.846604 6.941163 8.667684 6.993570 33 H 5.682925 7.575806 7.146217 11.145559 7.982348 34 H 2.442890 4.162610 3.138757 7.033589 3.729521 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678276 6.859637 42 H 7.645709 10.047732 9.610018 13.848984 10.578389 43 H 6.506570 8.755399 8.635981 13.553268 9.826391 44 H 3.375474 5.095144 4.964205 9.808041 6.071054 45 H 2.547177 3.860272 3.476802 8.050809 4.410029 46 H 2.756530 4.804560 4.176134 8.526358 5.058088 47 H 2.705174 4.535849 4.423699 9.433421 5.598722 48 H 3.435112 5.728541 5.400637 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864575 6.662479 27 C 8.640946 9.537845 9.292105 8.082244 7.010790 28 C 10.027322 10.922802 10.652759 9.422822 8.377761 29 C 10.787115 11.783687 11.641018 10.465435 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036677 10.119144 9.086600 7.831770 32 H 7.742209 8.164410 7.888677 7.145776 6.668387 33 H 8.991494 9.939588 9.986768 9.087225 8.046039 34 H 5.048912 5.935816 5.782128 4.674052 3.489232 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595515 7.334656 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378626 43 H 10.999376 12.151555 12.255785 11.218368 9.964485 44 H 7.016479 8.170932 8.492111 7.731335 6.503130 45 H 5.328558 6.429566 6.742502 6.043633 4.859918 46 H 6.422597 7.400974 7.263566 6.095619 4.868587 47 H 6.813658 7.961504 8.092919 7.108684 5.797736 48 H 7.822454 8.914986 8.895382 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460640 6.260307 7.057606 7.125593 33 H 3.000160 3.427917 3.797834 3.820747 3.430400 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058569 4.098276 36 H 7.272183 8.295801 9.591878 10.016888 9.192557 37 H 8.274261 9.082169 10.454835 11.099895 10.456301 38 H 9.984003 10.556220 11.941818 12.773662 12.313378 39 H 8.093606 8.125633 9.411449 10.547161 10.529601 40 H 5.852834 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956230 4.883201 4.933517 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265414 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421706 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888537 4.860061 0.000000 35 H 2.817954 7.099217 4.752654 3.499154 0.000000 36 H 7.822143 8.645516 8.506092 5.200997 5.216192 37 H 9.076261 8.204477 9.175978 5.577193 6.812330 38 H 10.968142 8.909801 10.780424 6.957707 8.937258 39 H 9.388504 7.201530 9.357892 4.970946 8.063243 40 H 7.082245 6.331641 7.461537 2.719899 5.603257 41 H 3.370755 5.081271 3.987884 3.169894 4.529554 42 H 3.392128 7.823616 4.583121 6.932386 6.068621 43 H 2.137027 7.935718 3.984638 6.554314 4.568290 44 H 2.780792 5.160712 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543566 3.046169 46 H 4.263642 7.273946 6.122472 2.643119 3.063190 47 H 4.440392 8.506652 6.753646 3.897120 2.522328 48 H 3.087821 7.768084 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012456 7.276039 5.403245 42 H 11.085200 12.184458 13.844612 11.523564 9.463383 43 H 9.702893 11.103598 13.066259 11.494737 9.198123 44 H 5.982635 7.017741 8.972895 8.257089 6.076038 45 H 4.760316 5.417557 7.242164 6.630692 4.570603 46 H 5.820741 6.868737 8.433143 6.315159 3.972588 47 H 5.435611 7.015763 8.903288 7.513979 5.114636 48 H 6.733549 8.114913 9.912822 8.025283 5.639139 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921698069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377958240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000194 -0.000003072 -0.000002114 2 9 -0.000000213 -0.000001472 -0.000001045 3 9 0.000002495 0.000002859 0.000001434 4 8 0.000000707 0.000000892 0.000000311 5 7 -0.000001695 0.000000712 0.000000992 6 7 -0.000002362 0.000001163 0.000001616 7 7 -0.000002772 0.000002316 0.000002165 8 7 0.000000383 -0.000000891 -0.000000797 9 7 -0.000000318 0.000001562 0.000001232 10 6 -0.000002842 0.000002241 0.000002209 11 6 -0.000002231 0.000001304 0.000001401 12 6 -0.000001388 -0.000000272 0.000000171 13 6 0.000000160 -0.000000158 -0.000000122 14 6 0.000000832 -0.000001199 -0.000001039 15 6 0.000002386 -0.000001009 -0.000001305 16 6 0.000000298 -0.000001599 -0.000001315 17 6 -0.000000598 -0.000002740 -0.000001790 18 6 -0.000000187 -0.000001466 -0.000000936 19 6 -0.000000399 0.000001143 0.000000731 20 6 -0.000000212 -0.000000850 -0.000000483 21 6 -0.000000988 -0.000001310 -0.000000632 22 6 -0.000000994 -0.000000720 -0.000000253 23 6 -0.000000249 0.000000398 0.000000373 24 6 0.000000595 0.000000842 0.000000617 25 6 0.000000590 0.000000232 0.000000046 26 6 0.000000490 0.000000456 0.000000113 27 6 0.000001464 0.000001380 0.000000684 28 6 0.000001754 0.000001880 0.000000697 29 6 0.000001268 0.000001188 0.000000531 30 6 0.000000763 -0.000000040 -0.000000043 31 6 0.000000317 -0.000000222 -0.000000549 32 1 -0.000002974 0.000002926 0.000002860 33 1 -0.000002048 0.000000855 0.000001179 34 1 0.000000481 0.000000441 0.000000306 35 1 0.000000521 -0.000001901 -0.000001443 36 1 -0.000000906 -0.000003301 -0.000002145 37 1 -0.000001622 -0.000002146 -0.000001147 38 1 -0.000001669 -0.000001038 -0.000000356 39 1 0.000001116 0.000001756 0.000000960 40 1 0.000001207 0.000000623 0.000000085 41 1 0.000001693 0.000001912 0.000001052 42 1 0.000001760 0.000001445 0.000000630 43 1 0.000000555 -0.000000600 -0.000000483 44 1 -0.000001723 -0.000001016 -0.000000226 45 1 -0.000001701 -0.000000658 -0.000000040 46 1 0.000002822 -0.000000323 -0.000000905 47 1 0.000002851 -0.000001772 -0.000001980 48 1 0.000002774 -0.000000756 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000058 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= -3.23D-11 DEPred=-9.23D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.05247428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.022386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110539 6 7 0 2.078649 10.843445 5.978888 7 7 0 2.756055 12.416620 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289774 11.927159 10 6 0 3.051729 11.639096 5.571724 11 6 0 1.512233 12.064738 4.232923 12 6 0 -0.149022 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201023 7.294468 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760551 11.221766 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433756 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337498 10.355806 24 6 0 2.257463 5.370841 8.971708 25 6 0 1.301099 5.929650 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009167 11.663282 6.073703 33 1 0 0.888002 12.447578 3.438020 34 1 0 0.883795 7.976142 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099964 8.970158 37 1 0 -0.983359 6.870282 10.480065 38 1 0 0.701964 5.856557 11.966867 39 1 0 3.172413 4.956753 8.560392 40 1 0 1.461719 5.952129 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988530 -0.889978 43 1 0 -1.569448 11.556203 0.430763 44 1 0 -0.968703 11.062310 4.851993 45 1 0 -0.299187 10.072549 6.164129 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257152 6.472971 3.592357 48 1 0 -1.339876 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892659 5.497196 2.810642 0.000000 6 N 5.873979 5.190198 6.102712 3.050001 1.348857 7 N 7.592664 5.337439 5.332945 4.367327 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624358 13.066384 8.946687 10.038204 10 C 7.160627 5.850436 5.962829 3.965371 2.078518 11 C 6.566328 4.031925 4.998053 3.704684 1.346617 12 C 4.052660 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955543 5.850755 18 C 2.542776 6.302968 8.769452 4.044556 5.262201 19 C 8.187575 11.508566 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782499 6.017755 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035954 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250413 2.378007 3.626312 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578212 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915768 2.347666 3.612191 4.791646 4.657709 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942154 6.924679 6.600335 4.689060 3.120254 33 H 6.760056 3.424427 4.751316 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174340 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769706 37 H 4.429220 8.663761 11.308068 6.518869 7.163511 38 H 6.780964 10.743011 12.603882 7.916836 8.661676 39 H 7.116278 9.699080 9.699572 5.747081 7.376926 40 H 4.908823 7.322818 7.945544 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030359 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128066 2.311031 6.100186 3.362675 2.074789 45 H 3.458549 3.834250 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385689 6.632689 3.925127 5.936079 48 H 4.644692 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019417 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746166 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460159 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694832 6.820099 3.160438 10.332965 6.692419 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933973 7.965188 2.304646 7.761420 7.254175 18 C 5.140752 7.267130 1.375900 6.858050 6.437802 19 C 8.085527 10.192697 6.473621 1.162818 8.901593 20 C 5.499940 7.730941 2.454549 5.391183 6.706136 21 C 6.380879 8.643404 3.723888 4.831690 7.550399 22 C 7.094438 9.343247 4.867315 3.508665 8.145979 23 C 7.033803 9.216207 5.076318 2.592560 7.976337 24 C 6.240059 8.360838 4.238350 3.511626 7.175080 25 C 5.423032 7.579016 2.857529 4.834713 6.499642 26 C 3.993676 4.247011 4.401534 11.272723 4.574373 27 C 4.330988 4.251174 5.169165 11.432374 4.625693 28 C 5.405794 4.795030 6.524595 12.744365 5.455647 29 C 6.107706 5.300733 7.194160 13.836081 6.161867 30 C 5.873902 5.293120 6.667718 13.713276 6.122771 31 C 4.886860 4.789389 5.334115 12.496521 5.381592 32 H 2.099530 2.149402 6.262757 9.416422 1.081321 33 H 3.232166 2.148167 6.087730 12.132052 3.144527 34 H 3.170846 4.892419 1.907554 8.095984 4.262602 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794660 8.857563 3.347899 7.720114 8.104394 37 H 6.739622 8.973709 4.064446 5.637740 7.944516 38 H 7.913293 10.150580 5.828675 3.485938 8.936275 39 H 6.520247 8.504360 4.881306 3.491963 7.321230 40 H 5.048267 7.074799 2.508214 5.652096 6.090921 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047712 6.010600 8.270986 14.835606 6.974877 43 H 6.678198 5.999547 7.427547 14.627644 6.913149 44 H 3.256401 3.979086 4.063083 10.900265 4.124872 45 H 2.506531 4.195759 2.736954 9.142502 3.746152 46 H 5.570233 6.812845 2.964518 9.588522 6.541282 47 H 6.602707 7.828142 3.475387 10.541103 7.667526 48 H 6.034199 6.809735 4.161731 11.278819 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220999 8.882950 8.861722 8.894292 9.233810 20 C 7.277392 5.294023 5.231029 4.918120 5.468142 21 C 8.253113 6.317512 6.466842 6.131351 6.768053 22 C 9.116553 7.394214 7.528692 7.325895 7.875919 23 C 9.111728 7.595085 7.563942 7.518568 7.907953 24 C 8.235271 6.768313 6.540715 6.572197 6.834929 25 C 7.275237 5.577271 5.290903 5.211971 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705520 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282803 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700137 37 H 8.499243 6.460296 6.755595 6.299391 7.056413 38 H 9.950474 8.249551 8.489065 8.260851 8.862824 39 H 8.485672 7.238720 6.889353 7.048743 7.169151 40 H 6.736962 5.109254 4.582951 4.582317 4.738389 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119751 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709691 7.846651 6.941187 8.667666 6.993584 33 H 5.682926 7.575820 7.146219 11.145540 7.982343 34 H 2.442893 4.162620 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672937 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964195 9.808006 6.071034 45 H 2.547184 3.860297 3.476799 8.050770 4.410010 46 H 2.756531 4.804554 4.176143 8.526390 5.058106 47 H 2.705173 4.535835 4.423703 9.433451 5.598737 48 H 3.435112 5.728534 5.400643 10.196890 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864571 6.662477 27 C 8.640952 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742238 8.164428 7.888669 7.145748 6.668370 33 H 8.991491 9.939579 9.986752 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016460 8.170908 8.492080 7.731301 6.503101 45 H 5.328545 6.429543 6.742467 6.043593 4.859882 46 H 6.422613 7.400996 7.263595 6.095652 4.868617 47 H 6.813667 7.961520 8.092945 7.108716 5.797764 48 H 7.822463 8.915001 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460618 6.260277 7.057574 7.125566 33 H 3.000166 3.427936 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773665 12.313375 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008664 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888539 4.860069 0.000000 35 H 2.817956 7.099216 4.752645 3.499155 0.000000 36 H 7.822151 8.645573 8.506110 5.201007 5.216192 37 H 9.076261 8.204523 9.175981 5.577202 6.812324 38 H 10.968139 8.909828 10.780417 6.957714 8.937253 39 H 9.388498 7.201480 9.357868 4.970936 8.063245 40 H 7.082242 6.331607 7.461521 2.719886 5.603261 41 H 3.370755 5.081254 3.987909 3.169895 4.529554 42 H 3.392128 7.823580 4.583123 6.932386 6.068623 43 H 2.137026 7.935690 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805502 2.543554 3.046175 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506654 6.753646 3.897126 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276038 5.403241 42 H 11.085207 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198122 44 H 5.982648 7.017729 8.972872 8.257051 6.076009 45 H 4.760345 5.417556 7.242145 6.630645 4.570563 46 H 5.820733 6.868746 8.433163 6.315197 3.972623 47 H 5.435593 7.015763 8.903300 7.514018 5.114671 48 H 6.733540 8.114916 9.912834 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920711081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376971286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000334 -0.000003018 -0.000002124 2 9 -0.000000400 -0.000001424 -0.000000876 3 9 0.000002349 0.000002916 0.000001495 4 8 0.000000673 0.000000718 0.000000508 5 7 -0.000002244 0.000000717 0.000000978 6 7 -0.000002164 0.000001558 0.000001421 7 7 -0.000002617 0.000002143 0.000002328 8 7 0.000000334 -0.000000942 -0.000000787 9 7 -0.000000327 0.000001581 0.000001204 10 6 -0.000002496 0.000002248 0.000002371 11 6 -0.000002252 0.000001159 0.000001498 12 6 -0.000001353 -0.000000399 0.000000025 13 6 0.000000269 -0.000000031 -0.000000146 14 6 0.000000834 -0.000001225 -0.000001092 15 6 0.000002437 -0.000001006 -0.000001333 16 6 0.000000404 -0.000001637 -0.000001187 17 6 -0.000000510 -0.000002570 -0.000001751 18 6 -0.000000069 -0.000001536 -0.000001143 19 6 -0.000000470 0.000001123 0.000000699 20 6 -0.000000150 -0.000000857 -0.000000617 21 6 -0.000000986 -0.000001318 -0.000000660 22 6 -0.000000896 -0.000000739 -0.000000277 23 6 -0.000000208 0.000000388 0.000000406 24 6 0.000000460 0.000000909 0.000000593 25 6 0.000000628 0.000000230 0.000000060 26 6 0.000000905 0.000000181 -0.000000037 27 6 0.000001255 0.000001487 0.000000704 28 6 0.000001760 0.000001717 0.000001080 29 6 0.000001631 0.000001072 0.000000346 30 6 0.000000686 0.000000087 -0.000000273 31 6 0.000000451 -0.000000532 -0.000000106 32 1 -0.000003013 0.000002980 0.000002851 33 1 -0.000002089 0.000000907 0.000001121 34 1 0.000000584 0.000000530 0.000000118 35 1 0.000000411 -0.000001882 -0.000001474 36 1 -0.000000925 -0.000003308 -0.000002110 37 1 -0.000001648 -0.000002128 -0.000001123 38 1 -0.000001681 -0.000001029 -0.000000361 39 1 0.000001083 0.000001742 0.000000966 40 1 0.000001167 0.000000607 0.000000184 41 1 0.000001535 0.000002078 0.000000976 42 1 0.000001730 0.000001483 0.000000580 43 1 0.000000385 -0.000000497 -0.000000554 44 1 -0.000001795 -0.000000920 -0.000000282 45 1 -0.000001737 -0.000000694 -0.000000084 46 1 0.000002772 -0.000000288 -0.000000923 47 1 0.000002835 -0.000001795 -0.000001981 48 1 0.000002788 -0.000000785 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000065 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= 3.50D-11 DEPred=-1.02D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.93053388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90991 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.226181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972925 6.691898 2 9 0 -2.042506 10.785539 2.824358 3 9 0 2.437566 9.519138 0.032426 4 8 0 1.047526 8.397435 4.476823 5 7 0 1.088599 11.135391 5.110543 6 7 0 2.078618 10.843476 5.978912 7 7 0 2.756047 12.416630 4.498241 8 7 0 -0.525809 7.362371 6.471546 9 7 0 3.815696 4.289722 11.927136 10 6 0 3.051704 11.639122 5.571752 11 6 0 1.512229 12.064742 4.232920 12 6 0 -0.149037 10.399706 5.133790 13 6 0 -0.089734 9.166110 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367138 7.088602 3.437489 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201008 7.294512 8.052842 18 6 0 -0.885710 7.039724 7.759750 19 6 0 3.020126 4.760511 11.221748 20 6 0 0.115656 6.462884 8.663407 21 6 0 -0.086642 6.433767 10.050955 22 6 0 0.860693 5.874087 10.893466 23 6 0 2.039613 5.337473 10.355794 24 6 0 2.257450 5.370807 8.971694 25 6 0 1.301091 5.929631 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782146 10.938164 0.849583 31 6 0 -0.919451 10.450130 2.139850 32 1 0 4.009134 11.663317 6.073747 33 1 0 0.888011 12.447571 3.438001 34 1 0 0.883797 7.976156 5.342369 35 1 0 -2.247597 8.940677 4.114299 36 1 0 -2.738599 7.100024 8.970179 37 1 0 -0.983333 6.870309 10.480072 38 1 0 0.701984 5.856561 11.966864 39 1 0 3.172390 4.956702 8.560373 40 1 0 1.461702 5.952103 7.064895 41 1 0 1.964097 8.734182 2.460255 42 1 0 0.507702 10.988506 -0.889988 43 1 0 -1.569457 11.556172 0.430743 44 1 0 -0.968718 11.062319 4.851972 45 1 0 -0.299214 10.072568 6.164121 46 1 0 -0.480886 6.483537 3.640664 47 1 0 -2.257130 6.472959 3.592366 48 1 0 -1.339854 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876306 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402608 3.892667 5.497204 2.810639 0.000000 6 N 5.873933 5.190205 6.102738 3.050006 1.348857 7 N 7.592628 5.337457 5.332953 4.367314 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323693 9 N 9.347557 12.624371 13.066375 8.946688 10.038236 10 C 7.160582 5.850449 5.962855 3.965367 2.078519 11 C 6.566298 4.031941 4.998049 3.704670 1.346617 12 C 4.052629 3.011240 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877990 1.402378 2.472750 14 C 2.852113 2.984948 5.901581 2.439510 3.829681 15 C 3.745308 3.807807 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288834 9.528504 4.955534 5.850725 18 C 2.542776 6.302967 8.769446 4.044550 5.262194 19 C 8.187575 11.508578 12.173119 7.912798 9.039730 20 C 3.981365 7.578754 9.445940 4.705141 5.949940 21 C 4.703011 8.659505 10.782489 6.017746 6.920558 22 C 6.077384 9.882380 11.564390 6.897499 7.821474 23 C 6.762400 10.152224 11.145251 6.701485 7.876100 24 C 6.290489 9.251956 9.856551 5.552320 7.035988 25 C 4.973134 7.936509 8.936843 4.422031 6.025538 26 C 5.250403 2.378007 3.626311 2.353176 2.973482 27 C 6.422945 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841008 3.621155 2.353497 4.939728 5.067487 30 C 6.915758 2.347666 3.612191 4.791646 4.657721 31 C 5.583094 1.357314 4.071554 3.680218 3.650597 32 H 7.942106 6.924693 6.600370 4.689059 3.120255 33 H 6.760036 3.424447 4.751293 4.184280 2.135287 34 H 4.108077 4.774543 5.743734 0.976449 3.174342 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199908 10.607932 6.017330 6.769669 37 H 4.429222 8.663765 11.308056 6.518857 7.163495 38 H 6.780965 10.743020 12.603869 7.916827 8.661678 39 H 7.116277 9.699090 9.699570 5.747092 7.376972 40 H 4.908821 7.322823 7.945544 3.584593 5.552042 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353745 2.558719 4.512693 5.761683 5.398411 44 H 4.128041 2.311027 6.100180 3.362675 2.074790 45 H 3.458505 3.834242 6.737502 2.732536 2.040991 46 H 4.225582 4.648896 5.545414 2.588090 5.124800 47 H 3.521839 4.385687 6.632688 3.925128 5.936079 48 H 4.644709 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019451 11.061554 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746193 0.000000 11 C 2.204717 1.319584 5.592615 11.178455 2.084132 12 C 2.423553 3.593246 3.340202 9.959948 3.460160 13 C 3.273621 4.331229 2.941167 9.944822 4.230189 14 C 4.587164 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160425 10.332937 6.692419 16 C 4.670914 6.373351 1.303110 8.881512 5.928005 17 C 5.933930 7.965153 2.304646 7.761420 7.254131 18 C 5.140735 7.267114 1.375899 6.858049 6.437781 19 C 8.085557 10.192715 6.473620 1.162818 8.901614 20 C 5.499938 7.730936 2.454549 5.391183 6.706128 21 C 6.380863 8.643388 3.723888 4.831690 7.550377 22 C 7.094435 9.343240 4.867315 3.508665 8.145968 23 C 7.033825 9.216218 5.076317 2.592560 7.976351 24 C 6.240098 8.360861 4.238349 3.511625 7.175111 25 C 5.423062 7.579032 2.857527 4.834712 6.499663 26 C 3.993691 4.247018 4.401535 11.272727 4.574387 27 C 4.331008 4.251178 5.169163 11.432371 4.625711 28 C 5.405817 4.795041 6.524592 12.744362 5.455671 29 C 6.107729 5.300754 7.194159 13.836082 6.161895 30 C 5.873921 5.293144 6.667718 13.713282 6.122796 31 C 4.886874 4.789406 5.334117 12.496528 5.381610 32 H 2.099530 2.149402 6.262754 9.416448 1.081321 33 H 3.232165 2.148167 6.087737 12.132075 3.144527 34 H 3.170852 4.892410 1.907554 8.095986 4.262600 35 H 5.080704 6.104597 3.318466 10.928647 6.122774 36 H 6.794607 8.857520 3.347899 7.720115 8.104340 37 H 6.739588 8.973680 4.064447 5.637740 7.944476 38 H 7.913281 10.150567 5.828676 3.485938 8.936255 39 H 6.520306 8.504398 4.881303 3.491962 7.321281 40 H 5.048314 7.074825 2.508210 5.652095 6.090958 41 H 4.104044 4.282638 4.916497 10.620898 4.393516 42 H 7.047736 6.010623 8.270984 14.835605 6.974907 43 H 6.678216 5.999575 7.427548 14.627653 6.913175 44 H 3.256400 3.979090 4.063103 10.900304 4.124873 45 H 2.506528 4.195760 2.736973 9.142545 3.746150 46 H 5.570236 6.812838 2.964500 9.588485 6.541281 47 H 6.602707 7.828140 3.475371 10.541069 7.667525 48 H 6.034205 6.809736 4.161719 11.278790 6.882264 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150876 4.730082 4.783746 3.914677 4.694594 18 C 6.590861 4.327566 4.230882 3.663403 4.349264 19 C 10.221021 8.882981 8.861729 8.894288 9.233784 20 C 7.277393 5.294037 5.231031 4.918118 5.468127 21 C 8.253109 6.317521 6.466841 6.131350 6.768043 22 C 9.116556 7.394231 7.528693 7.325893 7.875904 23 C 9.111744 7.595112 7.563949 7.518565 7.907929 24 C 8.235296 6.768346 6.540724 6.572192 6.834901 25 C 7.275255 5.577299 5.290911 5.211966 5.527392 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240319 4.364080 3.843954 4.426714 4.675318 31 C 3.591794 3.091886 2.557150 3.118658 3.631000 32 H 3.127990 4.446416 5.156201 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282796 2.642696 1.921562 2.497050 3.079452 35 H 4.889800 2.751741 2.170915 1.093524 2.159505 36 H 8.072149 5.684330 5.842789 4.953398 5.700148 37 H 8.499228 6.460295 6.755591 6.299392 7.056410 38 H 9.950473 8.249564 8.489065 8.260850 8.862811 39 H 8.485707 7.238760 6.889366 7.048737 7.169117 40 H 6.736987 5.109288 4.582963 4.582310 4.738358 41 H 3.799889 3.793032 2.719514 3.876426 3.841880 42 H 5.330248 6.088012 5.429666 6.191296 6.119750 43 H 4.920567 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955932 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315293 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941940 3.759462 2.452932 2.423830 25 C 4.146677 3.759620 2.481339 3.719538 1.402237 26 C 3.850713 6.218075 5.720986 10.219639 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132546 8.520999 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511313 6.823766 6.573833 11.418095 7.715334 32 H 6.709676 7.846600 6.941161 8.667686 6.993570 33 H 5.682925 7.575804 7.146216 11.145561 7.982348 34 H 2.442889 4.162610 3.138756 7.033589 3.729521 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120236 6.251178 9.678275 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506570 8.755398 8.635980 13.553268 9.826391 44 H 3.375474 5.095143 4.964205 9.808043 6.071055 45 H 2.547177 3.860270 3.476802 8.050811 4.410030 46 H 2.756530 4.804561 4.176134 8.526355 5.058086 47 H 2.705174 4.535851 4.423698 9.433418 5.598721 48 H 3.435112 5.728542 5.400637 10.196863 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082244 7.010790 28 C 10.027321 10.922801 10.652759 9.422822 8.377762 29 C 10.787114 11.783686 11.641018 10.465435 9.337209 30 C 10.268328 11.367646 11.388508 10.305498 9.085039 31 C 8.911247 10.036676 10.119144 9.086601 7.831771 32 H 7.742206 8.164409 7.888679 7.145780 6.668390 33 H 8.991493 9.939588 9.986769 9.087228 8.046041 34 H 5.048911 5.935816 5.782127 4.674053 3.489233 35 H 6.796926 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973109 8.595515 7.334656 6.366738 42 H 11.866049 12.850357 12.678665 11.483594 10.378626 43 H 10.999375 12.151555 12.255785 11.218369 9.964486 44 H 7.016479 8.170933 8.492113 7.731337 6.503132 45 H 5.328558 6.429567 6.742504 6.043637 4.859921 46 H 6.422595 7.400972 7.263563 6.095616 4.868585 47 H 6.813658 7.961503 8.092917 7.108681 5.797733 48 H 7.822453 8.914985 8.895380 7.770266 6.493748 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386297 32 H 5.547459 5.460641 6.260308 7.057607 7.125594 33 H 3.000159 3.427916 3.797833 3.820746 3.430400 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016887 9.192556 37 H 8.274260 9.082167 10.454834 11.099894 10.456301 38 H 9.984003 10.556219 11.941816 12.773661 12.313377 39 H 8.093608 8.125634 9.411450 10.547162 10.529602 40 H 5.852836 6.089160 7.434674 8.441329 8.278029 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166366 1.084997 44 H 2.724067 3.956230 4.883200 4.933517 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421707 0.000000 33 H 2.990299 4.159762 0.000000 34 H 4.430392 4.888538 4.860060 0.000000 35 H 2.817954 7.099217 4.752654 3.499154 0.000000 36 H 7.822141 8.645511 8.506089 5.200996 5.216192 37 H 9.076260 8.204472 9.175976 5.577191 6.812331 38 H 10.968142 8.909798 10.780423 6.957706 8.937258 39 H 9.388506 7.201537 9.357895 4.970947 8.063243 40 H 7.082246 6.331647 7.461541 2.719901 5.603257 41 H 3.370755 5.081272 3.987882 3.169894 4.529554 42 H 3.392128 7.823617 4.583120 6.932386 6.068621 43 H 2.137027 7.935720 3.984638 6.554314 4.568290 44 H 2.780792 5.160712 2.713979 3.632726 2.584774 45 H 4.089255 4.593529 3.805506 2.543566 3.046168 46 H 4.263643 7.273946 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522328 48 H 3.087821 7.768084 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745217 10.012454 7.276040 5.403247 42 H 11.085199 12.184457 13.844611 11.523565 9.463384 43 H 9.702892 11.103597 13.066258 11.494738 9.198124 44 H 5.982632 7.017740 8.972896 8.257093 6.076041 45 H 4.760313 5.417556 7.242164 6.630697 4.570607 46 H 5.820743 6.868736 8.433142 6.315155 3.972584 47 H 5.435614 7.015764 8.903287 7.513975 5.114632 48 H 6.733550 8.114913 9.912821 8.025279 5.639137 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056915 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920728 6.937288 6.025597 4.930400 4.837825 48 H 3.563347 5.200212 4.599524 4.427169 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922362589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378622749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000030 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2582 2490. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000230 -0.000003070 -0.000002097 2 9 -0.000000235 -0.000001463 -0.000001036 3 9 0.000002491 0.000002856 0.000001444 4 8 0.000000727 0.000000886 0.000000292 5 7 -0.000001706 0.000000669 0.000001018 6 7 -0.000002342 0.000001143 0.000001638 7 7 -0.000002747 0.000002318 0.000002198 8 7 0.000000415 -0.000000923 -0.000000694 9 7 -0.000000310 0.000001554 0.000001240 10 6 -0.000002870 0.000002262 0.000002167 11 6 -0.000002195 0.000001333 0.000001374 12 6 -0.000001403 -0.000000267 0.000000178 13 6 0.000000175 -0.000000171 -0.000000086 14 6 0.000000850 -0.000001198 -0.000001064 15 6 0.000002391 -0.000001011 -0.000001303 16 6 0.000000302 -0.000001607 -0.000001295 17 6 -0.000000528 -0.000002767 -0.000001799 18 6 -0.000000213 -0.000001450 -0.000000948 19 6 -0.000000235 0.000001053 0.000000872 20 6 -0.000000247 -0.000000834 -0.000000506 21 6 -0.000001026 -0.000001283 -0.000000677 22 6 -0.000001129 -0.000000656 -0.000000208 23 6 -0.000000271 0.000000405 0.000000374 24 6 0.000000609 0.000000853 0.000000465 25 6 0.000000523 0.000000268 0.000000004 26 6 0.000000431 0.000000459 0.000000178 27 6 0.000001527 0.000001362 0.000000646 28 6 0.000001723 0.000001930 0.000000619 29 6 0.000001239 0.000001187 0.000000574 30 6 0.000000817 -0.000000054 -0.000000075 31 6 0.000000292 -0.000000173 -0.000000633 32 1 -0.000002991 0.000002920 0.000002852 33 1 -0.000002065 0.000000858 0.000001161 34 1 0.000000470 0.000000438 0.000000315 35 1 0.000000500 -0.000001880 -0.000001453 36 1 -0.000000894 -0.000003296 -0.000002172 37 1 -0.000001606 -0.000002157 -0.000001155 38 1 -0.000001667 -0.000001045 -0.000000321 39 1 0.000001161 0.000001737 0.000000948 40 1 0.000001209 0.000000622 0.000000100 41 1 0.000001721 0.000001885 0.000001072 42 1 0.000001756 0.000001433 0.000000662 43 1 0.000000574 -0.000000616 -0.000000468 44 1 -0.000001734 -0.000001008 -0.000000230 45 1 -0.000001703 -0.000000662 -0.000000030 46 1 0.000002832 -0.000000325 -0.000000898 47 1 0.000002840 -0.000001773 -0.000001976 48 1 0.000002774 -0.000000745 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000068 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= -3.59D-11 DEPred=-1.23D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.28712384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00001 0.00001 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90991 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00003 0.00003 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00003 0.00003 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.330842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972878 6.691882 2 9 0 -2.042497 10.785558 2.824374 3 9 0 2.437555 9.519138 0.032419 4 8 0 1.047522 8.397415 4.476813 5 7 0 1.088617 11.135372 5.110539 6 7 0 2.078650 10.843443 5.978888 7 7 0 2.756055 12.416620 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289777 11.927160 10 6 0 3.051730 11.639095 5.571723 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149021 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367157 7.088610 3.437480 16 6 0 -1.515319 7.866021 5.789412 17 6 0 -2.201023 7.294466 8.052826 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020132 4.760553 11.221766 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086658 6.433756 10.050954 22 6 0 0.860680 5.874090 10.893471 23 6 0 2.039616 5.337499 10.355807 24 6 0 2.257463 5.370842 8.971708 25 6 0 1.301100 5.929651 8.137434 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624960 0.121479 30 6 0 -0.782142 10.938186 0.849597 31 6 0 -0.919447 10.450145 2.139861 32 1 0 4.009168 11.663281 6.073701 33 1 0 0.888002 12.447578 3.438021 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247597 8.940687 4.114307 36 1 0 -2.738619 7.099960 8.970157 37 1 0 -0.983360 6.870281 10.480065 38 1 0 0.701964 5.856558 11.966867 39 1 0 3.172414 4.956755 8.560393 40 1 0 1.461719 5.952130 7.064905 41 1 0 1.964087 8.734168 2.460244 42 1 0 0.507701 10.988530 -0.889977 43 1 0 -1.569448 11.556205 0.430764 44 1 0 -0.968703 11.062310 4.851993 45 1 0 -0.299187 10.072548 6.164129 46 1 0 -0.480909 6.483537 3.640646 47 1 0 -2.257153 6.472972 3.592356 48 1 0 -1.339877 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630258 4.240518 4.789895 0.000000 5 N 5.402647 3.892659 5.497195 2.810642 0.000000 6 N 5.873981 5.190198 6.102712 3.050001 1.348857 7 N 7.592666 5.337439 5.332945 4.367327 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624358 13.066384 8.946687 10.038202 10 C 7.160629 5.850436 5.962829 3.965371 2.078518 11 C 6.566330 4.031925 4.998053 3.704685 1.346617 12 C 4.052661 3.011243 5.787040 2.423315 1.439971 13 C 4.016572 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745288 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528511 4.955544 5.850756 18 C 2.542776 6.302969 8.769452 4.044556 5.262201 19 C 8.187575 11.508566 12.173127 7.912797 9.039699 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782499 6.017755 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152214 11.145259 6.701486 7.876075 24 C 6.290490 9.251946 9.856556 5.552314 7.035953 25 C 4.973135 7.936503 8.936846 4.422026 6.025510 26 C 5.250413 2.378007 3.626312 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578212 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939727 5.067475 30 C 6.915768 2.347666 3.612191 4.791646 4.657709 31 C 5.583106 1.357314 4.071554 3.680218 3.650588 32 H 7.942157 6.924679 6.600334 4.689060 3.120254 33 H 6.760058 3.424427 4.751316 4.184299 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174340 35 H 2.853263 2.260429 6.240759 3.359221 4.115756 36 H 2.453349 7.199921 10.607939 6.017341 6.769707 37 H 4.429220 8.663761 11.308068 6.518869 7.163511 38 H 6.780963 10.743011 12.603882 7.916836 8.661675 39 H 7.116278 9.699080 9.699572 5.747081 7.376924 40 H 4.908823 7.322818 7.945544 3.584578 5.552005 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128068 2.311031 6.100186 3.362675 2.074789 45 H 3.458551 3.834250 6.737499 2.732532 2.040992 46 H 4.225564 4.648897 5.545413 2.588089 5.124800 47 H 3.521807 4.385689 6.632689 3.925127 5.936079 48 H 4.644691 3.483509 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019415 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178428 2.084132 12 C 2.423553 3.593246 3.340187 9.959913 3.460159 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694832 6.820099 3.160439 10.332966 6.692419 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933975 7.965190 2.304645 7.761420 7.254177 18 C 5.140752 7.267130 1.375900 6.858050 6.437802 19 C 8.085525 10.192696 6.473621 1.162818 8.901591 20 C 5.499940 7.730941 2.454549 5.391183 6.706136 21 C 6.380879 8.643404 3.723887 4.831690 7.550399 22 C 7.094438 9.343247 4.867315 3.508665 8.145979 23 C 7.033802 9.216206 5.076318 2.592560 7.976336 24 C 6.240057 8.360837 4.238350 3.511626 7.175078 25 C 5.423031 7.579015 2.857529 4.834713 6.499641 26 C 3.993676 4.247011 4.401534 11.272722 4.574373 27 C 4.330988 4.251174 5.169165 11.432374 4.625693 28 C 5.405793 4.795029 6.524595 12.744365 5.455646 29 C 6.107705 5.300733 7.194160 13.836081 6.161867 30 C 5.873902 5.293120 6.667718 13.713276 6.122770 31 C 4.886860 4.789388 5.334115 12.496520 5.381592 32 H 2.099530 2.149402 6.262757 9.416420 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170845 4.892419 1.907554 8.095984 4.262602 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794662 8.857565 3.347899 7.720114 8.104396 37 H 6.739623 8.973709 4.064445 5.637740 7.944517 38 H 7.913292 10.150580 5.828675 3.485938 8.936275 39 H 6.520244 8.504358 4.881306 3.491963 7.321228 40 H 5.048266 7.074798 2.508214 5.652096 6.090920 41 H 4.104025 4.282645 4.916500 10.620904 4.393504 42 H 7.047711 6.010599 8.270986 14.835606 6.974876 43 H 6.678197 5.999547 7.427547 14.627644 6.913148 44 H 3.256401 3.979086 4.063082 10.900263 4.124872 45 H 2.506531 4.195759 2.736953 9.142500 3.746152 46 H 5.570233 6.812845 2.964519 9.588524 6.541282 47 H 6.602707 7.828142 3.475388 10.541105 7.667526 48 H 6.034199 6.809735 4.161731 11.278820 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150903 4.730102 4.783756 3.914677 4.694586 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220997 8.882949 8.861722 8.894292 9.233811 20 C 7.277391 5.294023 5.231029 4.918121 5.468142 21 C 8.253113 6.317512 6.466842 6.131351 6.768054 22 C 9.116552 7.394214 7.528691 7.325895 7.875920 23 C 9.111727 7.595084 7.563942 7.518568 7.907954 24 C 8.235270 6.768312 6.540714 6.572197 6.834931 25 C 7.275236 5.577270 5.290902 5.211971 5.527418 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705521 29 C 4.505564 5.043330 4.345421 5.136838 5.146981 30 C 4.240303 4.364080 3.843954 4.426717 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505578 4.809976 5.814145 34 H 4.282803 2.642689 1.921561 2.497052 3.079460 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072183 5.684355 5.842801 4.953398 5.700136 37 H 8.499243 6.460296 6.755595 6.299391 7.056413 38 H 9.950473 8.249550 8.489065 8.260851 8.862825 39 H 8.485670 7.238718 6.889353 7.048743 7.169152 40 H 6.736961 5.109253 4.582951 4.582317 4.738390 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330236 6.088012 5.429666 6.191298 6.119751 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657106 9.049311 31 C 4.511317 6.823775 6.573836 11.418088 7.715333 32 H 6.709691 7.846652 6.941187 8.667665 6.993584 33 H 5.682926 7.575821 7.146219 11.145538 7.982343 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375471 5.095154 4.964195 9.808004 6.071034 45 H 2.547185 3.860298 3.476799 8.050768 4.410009 46 H 2.756531 4.804554 4.176144 8.526392 5.058107 47 H 2.705172 4.535835 4.423703 9.433452 5.598738 48 H 3.435112 5.728534 5.400643 10.196892 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036673 10.119138 9.086595 7.831767 32 H 7.742238 8.164428 7.888667 7.145747 6.668368 33 H 8.991490 9.939579 9.986751 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595521 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016460 8.170907 8.492079 7.731300 6.503100 45 H 5.328544 6.429542 6.742466 6.043591 4.859881 46 H 6.422614 7.400997 7.263596 6.095654 4.868619 47 H 6.813668 7.961521 8.092946 7.108718 5.797766 48 H 7.822464 8.915001 8.895405 7.770296 6.493774 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460618 6.260276 7.057573 7.125565 33 H 3.000166 3.427936 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058571 4.098279 36 H 7.272192 8.295809 9.591886 10.016895 9.192566 37 H 8.274265 9.082177 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330105 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666549 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888539 4.860069 0.000000 35 H 2.817957 7.099215 4.752644 3.499155 0.000000 36 H 7.822152 8.645576 8.506111 5.201007 5.216192 37 H 9.076260 8.204524 9.175980 5.577203 6.812324 38 H 10.968139 8.909828 10.780417 6.957714 8.937252 39 H 9.388497 7.201477 9.357866 4.970935 8.063245 40 H 7.082242 6.331605 7.461521 2.719886 5.603261 41 H 3.370755 5.081253 3.987909 3.169895 4.529554 42 H 3.392128 7.823579 4.583123 6.932386 6.068623 43 H 2.137026 7.935690 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584770 45 H 4.089258 4.593531 3.805502 2.543554 3.046175 46 H 4.263642 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506654 6.753646 3.897126 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276037 5.403241 42 H 11.085207 12.184461 13.844614 11.523563 9.463384 43 H 9.702902 11.103595 13.066253 11.494732 9.198122 44 H 5.982649 7.017728 8.972871 8.257050 6.076008 45 H 4.760347 5.417556 7.242144 6.630643 4.570562 46 H 5.820732 6.868747 8.433164 6.315199 3.972625 47 H 5.435592 7.015763 8.903301 7.514020 5.114673 48 H 6.733539 8.114916 9.912835 8.025315 5.639168 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100837 4.761351 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920647369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376907578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000032 -0.000013 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000299 -0.000003050 -0.000002107 2 9 -0.000000363 -0.000001439 -0.000000875 3 9 0.000002368 0.000002904 0.000001489 4 8 0.000000695 0.000000702 0.000000484 5 7 -0.000002298 0.000000710 0.000000979 6 7 -0.000002143 0.000001560 0.000001430 7 7 -0.000002585 0.000002136 0.000002353 8 7 0.000000387 -0.000000941 -0.000000820 9 7 -0.000000360 0.000001600 0.000001174 10 6 -0.000002464 0.000002260 0.000002351 11 6 -0.000002272 0.000001174 0.000001483 12 6 -0.000001403 -0.000000405 0.000000002 13 6 0.000000276 0.000000021 -0.000000097 14 6 0.000000844 -0.000001251 -0.000001097 15 6 0.000002448 -0.000001002 -0.000001322 16 6 0.000000337 -0.000001590 -0.000001221 17 6 -0.000000525 -0.000002550 -0.000001769 18 6 -0.000000130 -0.000001551 -0.000001078 19 6 -0.000000317 0.000001030 0.000000829 20 6 -0.000000153 -0.000000856 -0.000000601 21 6 -0.000000982 -0.000001324 -0.000000677 22 6 -0.000000974 -0.000000701 -0.000000266 23 6 -0.000000285 0.000000439 0.000000370 24 6 0.000000469 0.000000916 0.000000513 25 6 0.000000613 0.000000240 0.000000067 26 6 0.000000821 0.000000204 -0.000000015 27 6 0.000001302 0.000001460 0.000000698 28 6 0.000001731 0.000001760 0.000001016 29 6 0.000001580 0.000001082 0.000000381 30 6 0.000000737 0.000000056 -0.000000258 31 6 0.000000408 -0.000000487 -0.000000162 32 1 -0.000003007 0.000002976 0.000002853 33 1 -0.000002093 0.000000911 0.000001127 34 1 0.000000580 0.000000521 0.000000141 35 1 0.000000409 -0.000001875 -0.000001476 36 1 -0.000000915 -0.000003312 -0.000002127 37 1 -0.000001639 -0.000002139 -0.000001119 38 1 -0.000001669 -0.000001039 -0.000000344 39 1 0.000001118 0.000001730 0.000000969 40 1 0.000001179 0.000000605 0.000000166 41 1 0.000001553 0.000002058 0.000000995 42 1 0.000001735 0.000001477 0.000000594 43 1 0.000000400 -0.000000506 -0.000000541 44 1 -0.000001770 -0.000000940 -0.000000280 45 1 -0.000001731 -0.000000697 -0.000000090 46 1 0.000002776 -0.000000293 -0.000000923 47 1 0.000002821 -0.000001804 -0.000001978 48 1 0.000002789 -0.000000779 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000056 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= 0.00D+00 DEPred=-1.33D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.43272344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 -0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.561304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996292 7.972912 6.691893 2 9 0 -2.042503 10.785545 2.824363 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397430 4.476821 5 7 0 1.088604 11.135386 5.110542 6 7 0 2.078626 10.843467 5.978907 7 7 0 2.756051 12.416626 4.498239 8 7 0 -0.525809 7.362373 6.471546 9 7 0 3.815698 4.289736 11.927142 10 6 0 3.051711 11.639114 5.571747 11 6 0 1.512232 12.064741 4.232922 12 6 0 -0.149033 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189698 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367142 7.088604 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201012 7.294499 8.052837 18 6 0 -0.885712 7.039720 7.759748 19 6 0 3.020128 4.760522 11.221752 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433764 10.050954 22 6 0 0.860689 5.874087 10.893467 23 6 0 2.039614 5.337480 10.355797 24 6 0 2.257454 5.370819 8.971698 25 6 0 1.301094 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343379 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361940 10.624945 0.121472 30 6 0 -0.782146 10.938169 0.849587 31 6 0 -0.919450 10.450134 2.139853 32 1 0 4.009143 11.663305 6.073738 33 1 0 0.888011 12.447573 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940680 4.114301 36 1 0 -2.738605 7.100006 8.970172 37 1 0 -0.983341 6.870300 10.480069 38 1 0 0.701978 5.856558 11.966864 39 1 0 3.172398 4.956719 8.560378 40 1 0 1.461708 5.952113 7.064898 41 1 0 1.964093 8.734178 2.460252 42 1 0 0.507700 10.988511 -0.889986 43 1 0 -1.569455 11.556181 0.430748 44 1 0 -0.968714 11.062318 4.851976 45 1 0 -0.299208 10.072563 6.164122 46 1 0 -0.480892 6.483537 3.640660 47 1 0 -2.257136 6.472962 3.592363 48 1 0 -1.339860 7.401344 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402619 3.892665 5.497204 2.810639 0.000000 6 N 5.873945 5.190203 6.102734 3.050004 1.348857 7 N 7.592639 5.337453 5.332954 4.367316 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347557 12.624367 13.066377 8.946687 10.038226 10 C 7.160594 5.850446 5.962851 3.965367 2.078519 11 C 6.566307 4.031938 4.998053 3.704673 1.346617 12 C 4.052638 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745302 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288837 9.528505 4.955537 5.850733 18 C 2.542776 6.302967 8.769448 4.044552 5.262195 19 C 8.187575 11.508574 12.173121 7.912798 9.039721 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782492 6.017749 6.920559 22 C 6.077384 9.882377 11.564393 6.897501 7.821472 23 C 6.762400 10.152221 11.145253 6.701485 7.876092 24 C 6.290489 9.251952 9.856552 5.552317 7.035977 25 C 4.973134 7.936506 8.936843 4.422029 6.025529 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939728 5.067486 30 C 6.915760 2.347666 3.612191 4.791646 4.657719 31 C 5.583097 1.357314 4.071554 3.680218 3.650596 32 H 7.942119 6.924690 6.600365 4.689058 3.120255 33 H 6.760043 3.424444 4.751300 4.184285 2.135287 34 H 4.108080 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017333 6.769679 37 H 4.429222 8.663764 11.308060 6.518861 7.163500 38 H 6.780964 10.743017 12.603873 7.916830 8.661677 39 H 7.116277 9.699086 9.699570 5.747088 7.376957 40 H 4.908821 7.322820 7.945543 3.584588 5.552030 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353748 2.558719 4.512693 5.761683 5.398409 44 H 4.128050 2.311026 6.100181 3.362675 2.074790 45 H 3.458518 3.834243 6.737502 2.732535 2.040991 46 H 4.225577 4.648897 5.545413 2.588090 5.124800 47 H 3.521830 4.385688 6.632687 3.925127 5.936079 48 H 4.644704 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019440 11.061545 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746182 0.000000 11 C 2.204717 1.319584 5.592612 11.178447 2.084132 12 C 2.423553 3.593246 3.340198 9.959939 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587163 5.834326 2.469414 10.024799 5.678486 15 C 5.694833 6.820097 3.160428 10.332944 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933941 7.965163 2.304646 7.761420 7.254143 18 C 5.140738 7.267117 1.375899 6.858049 6.437785 19 C 8.085547 10.192707 6.473620 1.162818 8.901605 20 C 5.499937 7.730935 2.454549 5.391183 6.706128 21 C 6.380867 8.643391 3.723888 4.831690 7.550381 22 C 7.094435 9.343241 4.867315 3.508665 8.145969 23 C 7.033817 9.216212 5.076317 2.592560 7.976344 24 C 6.240085 8.360851 4.238349 3.511625 7.175098 25 C 5.423051 7.579024 2.857528 4.834712 6.499653 26 C 3.993688 4.247017 4.401534 11.272726 4.574384 27 C 4.331005 4.251178 5.169163 11.432372 4.625708 28 C 5.405813 4.795041 6.524592 12.744363 5.455668 29 C 6.107725 5.300752 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713280 6.122792 31 C 4.886871 4.789403 5.334116 12.496526 5.381607 32 H 2.099530 2.149402 6.262752 9.416437 1.081321 33 H 3.232165 2.148167 6.087735 12.132068 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262599 35 H 5.080704 6.104596 3.318466 10.928646 6.122774 36 H 6.794621 8.857532 3.347899 7.720115 8.104354 37 H 6.739597 8.973688 4.064447 5.637740 7.944486 38 H 7.913283 10.150570 5.828676 3.485938 8.936259 39 H 6.520286 8.504383 4.881304 3.491962 7.321262 40 H 5.048298 7.074814 2.508211 5.652096 6.090944 41 H 4.104041 4.282641 4.916498 10.620900 4.393514 42 H 7.047732 6.010620 8.270984 14.835606 6.974902 43 H 6.678212 5.999571 7.427547 14.627650 6.913170 44 H 3.256401 3.979089 4.063098 10.900295 4.124873 45 H 2.506529 4.195760 2.736967 9.142534 3.746151 46 H 5.570235 6.812839 2.964505 9.588495 6.541281 47 H 6.602706 7.828141 3.475376 10.541078 7.667525 48 H 6.034204 6.809736 4.161722 11.278797 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506308 1.501619 2.481513 17 C 7.150883 4.730088 4.783749 3.914677 4.694591 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221013 8.882972 8.861727 8.894289 9.233791 20 C 7.277392 5.294033 5.231030 4.918119 5.468131 21 C 8.253109 6.317519 6.466841 6.131351 6.768045 22 C 9.116554 7.394227 7.528693 7.325893 7.875907 23 C 9.111738 7.595105 7.563947 7.518565 7.907936 24 C 8.235287 6.768337 6.540721 6.572193 6.834909 25 C 7.275248 5.577291 5.290908 5.211967 5.527398 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165970 4.686673 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282796 2.642694 1.921562 2.497051 3.079454 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072158 5.684337 5.842792 4.953398 5.700144 37 H 8.499232 6.460297 6.755593 6.299392 7.056410 38 H 9.950473 8.249561 8.489066 8.260850 8.862814 39 H 8.485694 7.238748 6.889362 7.048739 7.169126 40 H 6.736977 5.109277 4.582958 4.582312 4.738366 41 H 3.799893 3.793033 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446380 7.324444 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823768 6.573833 11.418093 7.715333 32 H 6.709679 7.846613 6.941166 8.667677 6.993570 33 H 5.682926 7.575810 7.146217 11.145554 7.982346 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095147 4.964204 9.808034 6.071051 45 H 2.547178 3.860277 3.476801 8.050800 4.410025 46 H 2.756530 4.804558 4.176136 8.526364 5.058091 47 H 2.705174 4.535846 4.423699 9.433427 5.598725 48 H 3.435112 5.728539 5.400638 10.196870 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010790 28 C 10.027323 10.922803 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086599 7.831769 32 H 7.742213 8.164411 7.888672 7.145766 6.668380 33 H 8.991493 9.939585 9.986763 9.087220 8.046035 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973112 8.595516 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016476 8.170928 8.492105 7.731328 6.503124 45 H 5.328556 6.429561 6.742495 6.043625 4.859910 46 H 6.422600 7.400978 7.263571 6.095625 4.868593 47 H 6.813660 7.961507 8.092924 7.108691 5.797742 48 H 7.822455 8.914989 8.895386 7.770273 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547456 5.460638 6.260303 7.057602 7.125589 33 H 3.000162 3.427922 3.797839 3.820749 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272184 8.295803 9.591880 10.016889 9.192559 37 H 8.274262 9.082170 10.454837 11.099895 10.456301 38 H 9.984003 10.556222 11.941819 12.773663 12.313377 39 H 8.093605 8.125632 9.411449 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441328 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888536 4.860062 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822144 8.645527 8.506096 5.200999 5.216192 37 H 9.076260 8.204484 9.175979 5.577195 6.812329 38 H 10.968141 8.909804 10.780422 6.957708 8.937257 39 H 9.388502 7.201516 9.357885 4.970943 8.063243 40 H 7.082244 6.331631 7.461533 2.719896 5.603258 41 H 3.370755 5.081269 3.987890 3.169895 4.529553 42 H 3.392128 7.823611 4.583123 6.932386 6.068621 43 H 2.137027 7.935714 3.984636 6.554314 4.568290 44 H 2.780792 5.160712 2.713977 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046169 46 H 4.263643 7.273945 6.122474 2.643121 3.063190 47 H 4.440393 8.506652 6.753647 3.897121 2.522329 48 H 3.087822 7.768082 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276039 5.403244 42 H 11.085201 12.184458 13.844612 11.523563 9.463383 43 H 9.702894 11.103597 13.066257 11.494735 9.198123 44 H 5.982639 7.017739 8.972891 8.257081 6.076032 45 H 4.760322 5.417557 7.242160 6.630682 4.570594 46 H 5.820739 6.868738 8.433147 6.315166 3.972595 47 H 5.435607 7.015762 8.903290 7.513987 5.114643 48 H 6.733547 8.114913 9.912824 8.025288 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837825 48 H 3.563345 5.200211 4.599525 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921862963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378123173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000263 -0.000003041 -0.000002118 2 9 -0.000000278 -0.000001449 -0.000001033 3 9 0.000002458 0.000002875 0.000001448 4 8 0.000000683 0.000000887 0.000000331 5 7 -0.000001690 0.000000756 0.000001002 6 7 -0.000002343 0.000001158 0.000001618 7 7 -0.000002801 0.000002310 0.000002160 8 7 0.000000342 -0.000000931 -0.000000702 9 7 -0.000000310 0.000001562 0.000001235 10 6 -0.000002886 0.000002228 0.000002212 11 6 -0.000002184 0.000001278 0.000001399 12 6 -0.000001336 -0.000000303 0.000000186 13 6 0.000000197 -0.000000164 -0.000000152 14 6 0.000000817 -0.000001201 -0.000001061 15 6 0.000002395 -0.000001004 -0.000001312 16 6 0.000000364 -0.000001644 -0.000001256 17 6 -0.000000526 -0.000002746 -0.000001784 18 6 -0.000000116 -0.000001458 -0.000001022 19 6 -0.000000269 0.000001060 0.000000852 20 6 -0.000000232 -0.000000836 -0.000000524 21 6 -0.000001026 -0.000001288 -0.000000710 22 6 -0.000001107 -0.000000666 -0.000000201 23 6 -0.000000252 0.000000396 0.000000344 24 6 0.000000585 0.000000860 0.000000464 25 6 0.000000536 0.000000270 0.000000022 26 6 0.000000605 0.000000410 0.000000101 27 6 0.000001422 0.000001406 0.000000674 28 6 0.000001777 0.000001834 0.000000774 29 6 0.000001338 0.000001164 0.000000497 30 6 0.000000724 -0.000000002 -0.000000090 31 6 0.000000363 -0.000000270 -0.000000480 32 1 -0.000002985 0.000002931 0.000002860 33 1 -0.000002057 0.000000864 0.000001168 34 1 0.000000482 0.000000462 0.000000275 35 1 0.000000501 -0.000001900 -0.000001450 36 1 -0.000000917 -0.000003299 -0.000002135 37 1 -0.000001613 -0.000002151 -0.000001140 38 1 -0.000001666 -0.000001042 -0.000000312 39 1 0.000001140 0.000001741 0.000000961 40 1 0.000001202 0.000000616 0.000000135 41 1 0.000001664 0.000001942 0.000001036 42 1 0.000001752 0.000001454 0.000000618 43 1 0.000000529 -0.000000582 -0.000000496 44 1 -0.000001746 -0.000000989 -0.000000235 45 1 -0.000001713 -0.000000657 -0.000000031 46 1 0.000002814 -0.000000315 -0.000000905 47 1 0.000002853 -0.000001766 -0.000001980 48 1 0.000002774 -0.000000760 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000050 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= 5.64D-11 DEPred=-7.56D-12 R=-7.46D+00 Trust test=-7.46D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.78678348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 -0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.106258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078648 10.843446 5.978889 7 7 0 2.756054 12.416620 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927158 10 6 0 3.051728 11.639097 5.571725 11 6 0 1.512232 12.064738 4.232923 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137434 26 6 0 0.045828 9.650212 2.755027 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938185 0.849596 31 6 0 -0.919447 10.450144 2.139860 32 1 0 4.009166 11.663283 6.073704 33 1 0 0.888002 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099965 8.970158 37 1 0 -0.983359 6.870282 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172413 4.956752 8.560391 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734169 2.460245 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430763 44 1 0 -0.968704 11.062310 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497196 2.810642 0.000000 6 N 5.873978 5.190198 6.102713 3.050001 1.348857 7 N 7.592663 5.337439 5.332945 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624358 13.066383 8.946687 10.038205 10 C 7.160625 5.850436 5.962830 3.965370 2.078518 11 C 6.566327 4.031925 4.998053 3.704684 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044555 5.262201 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949935 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657709 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942153 6.924679 6.600336 4.689059 3.120254 33 H 6.760055 3.424427 4.751315 4.184297 2.135286 34 H 4.108086 4.774543 5.743735 0.976449 3.174340 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663761 11.308067 6.518868 7.163511 38 H 6.780963 10.743011 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699572 5.747081 7.376927 40 H 4.908823 7.322818 7.945543 3.584579 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128065 2.311031 6.100186 3.362675 2.074789 45 H 3.458548 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019418 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746167 0.000000 11 C 2.204717 1.319584 5.592610 11.178431 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460159 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670926 6.373360 1.303110 8.881513 5.928018 17 C 5.933972 7.965187 2.304645 7.761420 7.254174 18 C 5.140751 7.267129 1.375900 6.858050 6.437801 19 C 8.085528 10.192698 6.473621 1.162818 8.901593 20 C 5.499940 7.730941 2.454549 5.391183 6.706136 21 C 6.380879 8.643403 3.723888 4.831690 7.550399 22 C 7.094438 9.343247 4.867315 3.508665 8.145979 23 C 7.033804 9.216207 5.076318 2.592560 7.976338 24 C 6.240060 8.360839 4.238350 3.511626 7.175081 25 C 5.423033 7.579017 2.857529 4.834713 6.499642 26 C 3.993677 4.247011 4.401534 11.272723 4.574373 27 C 4.330989 4.251173 5.169165 11.432373 4.625694 28 C 5.405794 4.795030 6.524594 12.744365 5.455647 29 C 6.107707 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293121 6.667718 13.713276 6.122772 31 C 4.886860 4.789389 5.334115 12.496521 5.381592 32 H 2.099530 2.149402 6.262757 9.416423 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170846 4.892418 1.907554 8.095984 4.262602 35 H 5.080705 6.104592 3.318465 10.928645 6.122772 36 H 6.794659 8.857561 3.347899 7.720114 8.104392 37 H 6.739621 8.973708 4.064446 5.637740 7.944515 38 H 7.913292 10.150580 5.828675 3.485938 8.936274 39 H 6.520248 8.504361 4.881305 3.491963 7.321231 40 H 5.048269 7.074799 2.508214 5.652096 6.090922 41 H 4.104026 4.282644 4.916499 10.620904 4.393504 42 H 7.047713 6.010600 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427547 14.627644 6.913149 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195760 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964517 9.588521 6.541282 47 H 6.602707 7.828142 3.475386 10.541102 7.667526 48 H 6.034199 6.809734 4.161730 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590869 4.327564 4.230883 3.663404 4.349270 19 C 10.220999 8.882951 8.861722 8.894292 9.233809 20 C 7.277392 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317512 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875918 23 C 9.111728 7.595086 7.563943 7.518568 7.907952 24 C 8.235272 6.768314 6.540715 6.572197 6.834928 25 C 7.275238 5.577272 5.290903 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705520 29 C 4.505565 5.043330 4.345421 5.136838 5.146980 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499242 6.460296 6.755595 6.299391 7.056413 38 H 9.950474 8.249551 8.489065 8.260851 8.862824 39 H 8.485673 7.238721 6.889353 7.048743 7.169150 40 H 6.736962 5.109255 4.582951 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773952 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846649 6.941186 8.667667 6.993583 33 H 5.682926 7.575820 7.146219 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808007 6.071035 45 H 2.547184 3.860296 3.476799 8.050771 4.410011 46 H 2.756531 4.804554 4.176143 8.526389 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742237 8.164428 7.888669 7.145749 6.668370 33 H 8.991491 9.939580 9.986753 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170908 8.492081 7.731302 6.503102 45 H 5.328545 6.429544 6.742468 6.043594 4.859883 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057575 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973683 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888538 4.860069 0.000000 35 H 2.817956 7.099216 4.752645 3.499155 0.000000 36 H 7.822151 8.645572 8.506109 5.201007 5.216192 37 H 9.076260 8.204522 9.175981 5.577202 6.812324 38 H 10.968139 8.909828 10.780418 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970936 8.063245 40 H 7.082242 6.331608 7.461522 2.719886 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823581 4.583123 6.932386 6.068623 43 H 2.137027 7.935691 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753646 3.897125 2.522329 48 H 3.087822 7.768077 5.614741 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198122 44 H 5.982647 7.017729 8.972873 8.257052 6.076010 45 H 4.760344 5.417556 7.242146 6.630646 4.570564 46 H 5.820733 6.868745 8.433162 6.315196 3.972622 47 H 5.435594 7.015762 8.903300 7.514017 5.114670 48 H 6.733540 8.114916 9.912833 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921087174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377347358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000021 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2194 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000003054 -0.000002109 2 9 -0.000000352 -0.000001439 -0.000000892 3 9 0.000002382 0.000002903 0.000001482 4 8 0.000000695 0.000000732 0.000000472 5 7 -0.000002226 0.000000681 0.000000984 6 7 -0.000002190 0.000001541 0.000001429 7 7 -0.000002608 0.000002160 0.000002319 8 7 0.000000385 -0.000000924 -0.000000855 9 7 -0.000000381 0.000001611 0.000001159 10 6 -0.000002491 0.000002259 0.000002360 11 6 -0.000002261 0.000001182 0.000001496 12 6 -0.000001364 -0.000000373 0.000000018 13 6 0.000000236 -0.000000048 -0.000000124 14 6 0.000000838 -0.000001217 -0.000001079 15 6 0.000002418 -0.000001001 -0.000001327 16 6 0.000000314 -0.000001588 -0.000001251 17 6 -0.000000554 -0.000002568 -0.000001769 18 6 -0.000000151 -0.000001548 -0.000001015 19 6 -0.000000130 0.000000929 0.000000992 20 6 -0.000000170 -0.000000852 -0.000000588 21 6 -0.000001002 -0.000001308 -0.000000692 22 6 -0.000001099 -0.000000645 -0.000000218 23 6 -0.000000336 0.000000460 0.000000316 24 6 0.000000510 0.000000907 0.000000401 25 6 0.000000578 0.000000259 0.000000044 26 6 0.000000785 0.000000227 0.000000001 27 6 0.000001301 0.000001464 0.000000700 28 6 0.000001751 0.000001761 0.000000993 29 6 0.000001558 0.000001099 0.000000382 30 6 0.000000716 0.000000058 -0.000000235 31 6 0.000000409 -0.000000478 -0.000000191 32 1 -0.000003001 0.000002975 0.000002854 33 1 -0.000002086 0.000000900 0.000001126 34 1 0.000000581 0.000000503 0.000000163 35 1 0.000000430 -0.000001884 -0.000001469 36 1 -0.000000906 -0.000003302 -0.000002136 37 1 -0.000001630 -0.000002139 -0.000001119 38 1 -0.000001657 -0.000001047 -0.000000312 39 1 0.000001149 0.000001710 0.000000969 40 1 0.000001187 0.000000604 0.000000145 41 1 0.000001578 0.000002040 0.000000998 42 1 0.000001734 0.000001473 0.000000596 43 1 0.000000419 -0.000000521 -0.000000537 44 1 -0.000001796 -0.000000933 -0.000000280 45 1 -0.000001733 -0.000000694 -0.000000078 46 1 0.000002792 -0.000000302 -0.000000919 47 1 0.000002838 -0.000001794 -0.000001982 48 1 0.000002789 -0.000000779 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000052 Search for a local minimum. Step number 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= -2.36D-11 DEPred=-6.11D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.32856452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.190547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972918 6.691895 2 9 0 -2.042505 10.785542 2.824360 3 9 0 2.437564 9.519137 0.032425 4 8 0 1.047526 8.397432 4.476822 5 7 0 1.088602 11.135388 5.110543 6 7 0 2.078622 10.843471 5.978909 7 7 0 2.756049 12.416628 4.498240 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815698 4.289730 11.927139 10 6 0 3.051708 11.639118 5.571749 11 6 0 1.512230 12.064741 4.232921 12 6 0 -0.149035 10.399704 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294505 8.052839 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760517 11.221750 20 6 0 0.115655 6.462884 8.663407 21 6 0 -0.086645 6.433765 10.050955 22 6 0 0.860691 5.874087 10.893466 23 6 0 2.039614 5.337477 10.355796 24 6 0 2.257453 5.370814 8.971696 25 6 0 1.301092 5.929635 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829054 0.722528 29 6 0 0.361941 10.624944 0.121472 30 6 0 -0.782146 10.938167 0.849585 31 6 0 -0.919451 10.450133 2.139852 32 1 0 4.009139 11.663311 6.073742 33 1 0 0.888011 12.447572 3.438004 34 1 0 0.883796 7.976155 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100015 8.970175 37 1 0 -0.983338 6.870304 10.480071 38 1 0 0.701981 5.856559 11.966864 39 1 0 3.172395 4.956711 8.560375 40 1 0 1.461705 5.952108 7.064896 41 1 0 1.964095 8.734180 2.460253 42 1 0 0.507702 10.988509 -0.889987 43 1 0 -1.569455 11.556177 0.430746 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072565 6.164122 46 1 0 -0.480889 6.483537 3.640662 47 1 0 -2.257133 6.472961 3.592364 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892666 5.497204 2.810639 0.000000 6 N 5.873939 5.190204 6.102735 3.050005 1.348857 7 N 7.592634 5.337455 5.332953 4.367315 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323691 9 N 9.347558 12.624369 13.066376 8.946688 10.038231 10 C 7.160589 5.850448 5.962853 3.965367 2.078519 11 C 6.566303 4.031939 4.998051 3.704672 1.346617 12 C 4.052634 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288836 9.528505 4.955535 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262194 19 C 8.187576 11.508576 12.173120 7.912798 9.039725 20 C 3.981365 7.578753 9.445941 4.705141 5.949939 21 C 4.703011 8.659504 10.782490 6.017748 6.920559 22 C 6.077384 9.882379 11.564391 6.897500 7.821473 23 C 6.762400 10.152223 11.145252 6.701485 7.876096 24 C 6.290489 9.251954 9.856551 5.552318 7.035981 25 C 4.973134 7.936507 8.936842 4.422030 6.025533 26 C 5.250404 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657720 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942113 6.924691 6.600367 4.689058 3.120255 33 H 6.760040 3.424445 4.751297 4.184283 2.135286 34 H 4.108078 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607933 6.017332 6.769675 37 H 4.429222 8.663765 11.308059 6.518859 7.163498 38 H 6.780965 10.743019 12.603871 7.916828 8.661678 39 H 7.116277 9.699088 9.699569 5.747089 7.376963 40 H 4.908821 7.322821 7.945543 3.584589 5.552035 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398410 44 H 4.128046 2.311027 6.100181 3.362675 2.074790 45 H 3.458512 3.834243 6.737502 2.732535 2.040991 46 H 4.225579 4.648897 5.545414 2.588090 5.124800 47 H 3.521834 4.385688 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019445 11.061549 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746187 0.000000 11 C 2.204717 1.319584 5.592613 11.178451 2.084132 12 C 2.423553 3.593246 3.340200 9.959943 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332941 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933936 7.965158 2.304646 7.761421 7.254137 18 C 5.140737 7.267116 1.375900 6.858050 6.437783 19 C 8.085552 10.192711 6.473620 1.162818 8.901610 20 C 5.499938 7.730935 2.454549 5.391183 6.706128 21 C 6.380865 8.643390 3.723888 4.831690 7.550380 22 C 7.094435 9.343241 4.867315 3.508666 8.145969 23 C 7.033821 9.216215 5.076317 2.592560 7.976347 24 C 6.240091 8.360855 4.238349 3.511626 7.175104 25 C 5.423056 7.579027 2.857528 4.834713 6.499658 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251178 5.169163 11.432372 4.625709 28 C 5.405815 4.795041 6.524592 12.744362 5.455669 29 C 6.107726 5.300753 7.194159 13.836081 6.161893 30 C 5.873919 5.293142 6.667718 13.713281 6.122794 31 C 4.886872 4.789404 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262753 9.416442 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170851 4.892411 1.907554 8.095986 4.262599 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794615 8.857526 3.347899 7.720116 8.104347 37 H 6.739593 8.973685 4.064447 5.637740 7.944482 38 H 7.913283 10.150569 5.828676 3.485939 8.936257 39 H 6.520295 8.504389 4.881304 3.491962 7.321271 40 H 5.048305 7.074819 2.508211 5.652096 6.090950 41 H 4.104042 4.282640 4.916498 10.620899 4.393515 42 H 7.047734 6.010622 8.270984 14.835605 6.974904 43 H 6.678214 5.999573 7.427548 14.627651 6.913172 44 H 3.256401 3.979089 4.063100 10.900299 4.124873 45 H 2.506529 4.195760 2.736970 9.142539 3.746151 46 H 5.570235 6.812839 2.964502 9.588491 6.541281 47 H 6.602706 7.828140 3.475374 10.541074 7.667525 48 H 6.034204 6.809736 4.161720 11.278794 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783748 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349265 19 C 10.221017 8.882976 8.861729 8.894289 9.233788 20 C 7.277392 5.294035 5.231030 4.918118 5.468129 21 C 8.253109 6.317520 6.466841 6.131351 6.768044 22 C 9.116555 7.394229 7.528693 7.325893 7.875906 23 C 9.111741 7.595108 7.563948 7.518565 7.907933 24 C 8.235291 6.768341 6.540722 6.572193 6.834905 25 C 7.275251 5.577295 5.290909 5.211967 5.527395 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525725 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426714 4.675318 31 C 3.591793 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809978 5.814143 34 H 4.282796 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499231 6.460296 6.755592 6.299392 7.056410 38 H 9.950473 8.249563 8.489066 8.260850 8.862813 39 H 8.485700 7.238753 6.889363 7.048738 7.169122 40 H 6.736981 5.109281 4.582960 4.582311 4.738362 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920565 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446380 7.324444 28 C 6.132547 8.521000 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196116 7.934668 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846607 6.941164 8.667681 6.993570 33 H 5.682925 7.575807 7.146217 11.145557 7.982347 34 H 2.442890 4.162611 3.138757 7.033589 3.729521 35 H 2.120641 4.268975 4.331012 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678276 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826390 44 H 3.375474 5.095145 4.964204 9.808039 6.071053 45 H 2.547178 3.860274 3.476801 8.050805 4.410028 46 H 2.756530 4.804560 4.176135 8.526360 5.058089 47 H 2.705174 4.535849 4.423699 9.433423 5.598723 48 H 3.435112 5.728540 5.400638 10.196868 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010790 28 C 10.027322 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388507 10.305497 9.085038 31 C 8.911247 10.036676 10.119143 9.086599 7.831770 32 H 7.742210 8.164410 7.888675 7.145772 6.668385 33 H 8.991493 9.939586 9.986766 9.087223 8.046037 34 H 5.048912 5.935816 5.782127 4.674051 3.489231 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378626 43 H 10.999375 12.151555 12.255784 11.218368 9.964484 44 H 7.016477 8.170930 8.492109 7.731332 6.503127 45 H 5.328557 6.429564 6.742499 6.043630 4.859915 46 H 6.422598 7.400975 7.263568 6.095621 4.868589 47 H 6.813659 7.961505 8.092921 7.108686 5.797738 48 H 7.822454 8.914987 8.895383 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260305 7.057604 7.125592 33 H 3.000161 3.427920 3.797836 3.820748 3.430400 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274261 9.082169 10.454835 11.099895 10.456301 38 H 9.984003 10.556221 11.941818 12.773662 12.313377 39 H 8.093606 8.125633 9.411449 10.547161 10.529600 40 H 5.852834 6.089158 7.434673 8.441328 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888537 4.860061 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822143 8.645520 8.506093 5.200998 5.216192 37 H 9.076261 8.204479 9.175978 5.577193 6.812330 38 H 10.968142 8.909801 10.780423 6.957707 8.937258 39 H 9.388504 7.201525 9.357889 4.970945 8.063243 40 H 7.082244 6.331638 7.461536 2.719898 5.603257 41 H 3.370755 5.081271 3.987886 3.169895 4.529554 42 H 3.392128 7.823614 4.583122 6.932386 6.068621 43 H 2.137027 7.935717 3.984637 6.554314 4.568290 44 H 2.780792 5.160712 2.713978 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046169 46 H 4.263643 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506652 6.753647 3.897120 2.522329 48 H 3.087821 7.768083 5.614740 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745219 10.012456 7.276039 5.403245 42 H 11.085200 12.184458 13.844612 11.523563 9.463383 43 H 9.702893 11.103597 13.066258 11.494736 9.198123 44 H 5.982636 7.017740 8.972894 8.257086 6.076036 45 H 4.760318 5.417557 7.242162 6.630689 4.570600 46 H 5.820741 6.868737 8.433145 6.315161 3.972590 47 H 5.435610 7.015763 8.903289 7.513981 5.114638 48 H 6.733549 8.114913 9.912823 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200212 4.599525 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921786565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378046747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000340 -0.000003029 -0.000002112 2 9 -0.000000280 -0.000001450 -0.000001019 3 9 0.000002459 0.000002870 0.000001456 4 8 0.000000703 0.000000874 0.000000321 5 7 -0.000001737 0.000000687 0.000001008 6 7 -0.000002321 0.000001169 0.000001625 7 7 -0.000002749 0.000002293 0.000002201 8 7 0.000000351 -0.000000951 -0.000000603 9 7 -0.000000284 0.000001541 0.000001260 10 6 -0.000002861 0.000002258 0.000002189 11 6 -0.000002193 0.000001322 0.000001383 12 6 -0.000001390 -0.000000289 0.000000182 13 6 0.000000213 -0.000000157 -0.000000108 14 6 0.000000848 -0.000001203 -0.000001086 15 6 0.000002408 -0.000001019 -0.000001312 16 6 0.000000408 -0.000001658 -0.000001219 17 6 -0.000000459 -0.000002771 -0.000001789 18 6 -0.000000110 -0.000001443 -0.000001083 19 6 -0.000000404 0.000001146 0.000000732 20 6 -0.000000218 -0.000000842 -0.000000530 21 6 -0.000000995 -0.000001297 -0.000000734 22 6 -0.000001032 -0.000000700 -0.000000228 23 6 -0.000000240 0.000000392 0.000000370 24 6 0.000000565 0.000000865 0.000000537 25 6 0.000000505 0.000000272 0.000000055 26 6 0.000000547 0.000000415 0.000000137 27 6 0.000001474 0.000001389 0.000000655 28 6 0.000001739 0.000001880 0.000000714 29 6 0.000001313 0.000001162 0.000000535 30 6 0.000000783 -0.000000023 -0.000000110 31 6 0.000000340 -0.000000236 -0.000000540 32 1 -0.000003002 0.000002926 0.000002850 33 1 -0.000002067 0.000000861 0.000001159 34 1 0.000000471 0.000000464 0.000000272 35 1 0.000000478 -0.000001877 -0.000001456 36 1 -0.000000919 -0.000003296 -0.000002147 37 1 -0.000001614 -0.000002153 -0.000001142 38 1 -0.000001666 -0.000001042 -0.000000338 39 1 0.000001125 0.000001749 0.000000964 40 1 0.000001204 0.000000615 0.000000153 41 1 0.000001677 0.000001924 0.000001048 42 1 0.000001751 0.000001444 0.000000642 43 1 0.000000538 -0.000000591 -0.000000487 44 1 -0.000001737 -0.000000997 -0.000000230 45 1 -0.000001706 -0.000000659 -0.000000041 46 1 0.000002812 -0.000000309 -0.000000901 47 1 0.000002836 -0.000001775 -0.000001975 48 1 0.000002773 -0.000000751 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000054 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= -3.59D-11 DEPred=-8.19D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.40402551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.334132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078648 10.843445 5.978889 7 7 0 2.756055 12.416620 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927159 10 6 0 3.051728 11.639097 5.571725 11 6 0 1.512233 12.064738 4.232923 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782142 10.938185 0.849596 31 6 0 -0.919447 10.450144 2.139860 32 1 0 4.009166 11.663283 6.073704 33 1 0 0.888002 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099965 8.970158 37 1 0 -0.983359 6.870283 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172413 4.956752 8.560392 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734169 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556203 0.430763 44 1 0 -0.968704 11.062310 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497196 2.810642 0.000000 6 N 5.873978 5.190198 6.102713 3.050001 1.348857 7 N 7.592664 5.337440 5.332945 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624359 13.066384 8.946687 10.038205 10 C 7.160626 5.850436 5.962830 3.965371 2.078518 11 C 6.566327 4.031925 4.998053 3.704684 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044555 5.262201 19 C 8.187575 11.508567 12.173127 7.912798 9.039702 20 C 3.981365 7.578750 9.445947 4.705144 5.949935 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145259 6.701486 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915767 2.347666 3.612191 4.791646 4.657709 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942153 6.924679 6.600336 4.689059 3.120254 33 H 6.760056 3.424428 4.751315 4.184297 2.135286 34 H 4.108087 4.774543 5.743735 0.976449 3.174340 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769705 37 H 4.429220 8.663761 11.308067 6.518868 7.163511 38 H 6.780963 10.743012 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699572 5.747082 7.376927 40 H 4.908823 7.322818 7.945544 3.584579 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128065 2.311031 6.100186 3.362675 2.074789 45 H 3.458548 3.834250 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375361 6.341139 0.000000 9 N 9.019418 11.061533 7.619273 0.000000 10 C 1.321260 1.358072 5.647905 9.746167 0.000000 11 C 2.204717 1.319584 5.592610 11.178431 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460159 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670925 6.373361 1.303110 8.881514 5.928018 17 C 5.933972 7.965187 2.304645 7.761420 7.254174 18 C 5.140751 7.267129 1.375900 6.858050 6.437801 19 C 8.085528 10.192698 6.473621 1.162818 8.901593 20 C 5.499940 7.730941 2.454549 5.391183 6.706136 21 C 6.380879 8.643403 3.723887 4.831690 7.550399 22 C 7.094438 9.343247 4.867315 3.508665 8.145979 23 C 7.033803 9.216207 5.076317 2.592560 7.976338 24 C 6.240060 8.360839 4.238350 3.511626 7.175081 25 C 5.423033 7.579017 2.857529 4.834713 6.499642 26 C 3.993677 4.247011 4.401534 11.272723 4.574373 27 C 4.330989 4.251173 5.169165 11.432374 4.625694 28 C 5.405794 4.795030 6.524594 12.744365 5.455647 29 C 6.107707 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293121 6.667718 13.713276 6.122772 31 C 4.886860 4.789389 5.334116 12.496521 5.381592 32 H 2.099530 2.149402 6.262757 9.416423 1.081321 33 H 3.232166 2.148167 6.087731 12.132053 3.144527 34 H 3.170846 4.892418 1.907554 8.095984 4.262602 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794659 8.857562 3.347899 7.720114 8.104392 37 H 6.739621 8.973708 4.064445 5.637740 7.944515 38 H 7.913292 10.150580 5.828675 3.485938 8.936274 39 H 6.520249 8.504361 4.881305 3.491963 7.321232 40 H 5.048269 7.074800 2.508214 5.652096 6.090922 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047713 6.010600 8.270986 14.835606 6.974877 43 H 6.678199 5.999548 7.427548 14.627645 6.913149 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195760 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602707 7.828142 3.475387 10.541102 7.667526 48 H 6.034199 6.809734 4.161731 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590869 4.327564 4.230883 3.663404 4.349270 19 C 10.220999 8.882951 8.861722 8.894292 9.233810 20 C 7.277392 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317512 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875919 23 C 9.111728 7.595086 7.563943 7.518568 7.907952 24 C 8.235272 6.768314 6.540715 6.572197 6.834929 25 C 7.275238 5.577272 5.290903 5.211971 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705520 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499242 6.460296 6.755595 6.299391 7.056413 38 H 9.950474 8.249551 8.489065 8.260851 8.862824 39 H 8.485673 7.238721 6.889353 7.048743 7.169150 40 H 6.736963 5.109255 4.582951 4.582317 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846649 6.941186 8.667667 6.993583 33 H 5.682926 7.575820 7.146219 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860296 3.476799 8.050771 4.410011 46 H 2.756531 4.804554 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598736 48 H 3.435112 5.728534 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742237 8.164427 7.888669 7.145749 6.668370 33 H 8.991491 9.939579 9.986752 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170908 8.492081 7.731302 6.503102 45 H 5.328545 6.429544 6.742468 6.043594 4.859884 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797764 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057575 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430391 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888538 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822151 8.645572 8.506109 5.201007 5.216192 37 H 9.076260 8.204522 9.175980 5.577202 6.812324 38 H 10.968139 8.909827 10.780417 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970936 8.063245 40 H 7.082242 6.331608 7.461522 2.719887 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823581 4.583123 6.932386 6.068623 43 H 2.137027 7.935691 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122479 2.643127 3.063190 47 H 4.440394 8.506653 6.753646 3.897125 2.522329 48 H 3.087822 7.768077 5.614741 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982647 7.017729 8.972873 8.257053 6.076010 45 H 4.760344 5.417556 7.242145 6.630647 4.570565 46 H 5.820733 6.868746 8.433163 6.315196 3.972622 47 H 5.435594 7.015762 8.903300 7.514017 5.114670 48 H 6.733540 8.114916 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920908992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377169181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2793 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2065 969. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000160 -0.000003066 -0.000002119 2 9 -0.000000322 -0.000001452 -0.000000909 3 9 0.000002399 0.000002900 0.000001470 4 8 0.000000687 0.000000736 0.000000483 5 7 -0.000002191 0.000000743 0.000000963 6 7 -0.000002207 0.000001539 0.000001421 7 7 -0.000002639 0.000002175 0.000002291 8 7 0.000000378 -0.000000881 -0.000001001 9 7 -0.000000370 0.000001607 0.000001169 10 6 -0.000002486 0.000002232 0.000002389 11 6 -0.000002290 0.000001143 0.000001502 12 6 -0.000001354 -0.000000374 0.000000018 13 6 0.000000208 -0.000000037 -0.000000150 14 6 0.000000816 -0.000001222 -0.000001046 15 6 0.000002409 -0.000000993 -0.000001325 16 6 0.000000273 -0.000001571 -0.000001293 17 6 -0.000000656 -0.000002537 -0.000001760 18 6 -0.000000178 -0.000001558 -0.000000958 19 6 -0.000000420 0.000001096 0.000000736 20 6 -0.000000153 -0.000000863 -0.000000570 21 6 -0.000000978 -0.000001334 -0.000000547 22 6 -0.000000879 -0.000000749 -0.000000296 23 6 -0.000000240 0.000000405 0.000000397 24 6 0.000000503 0.000000881 0.000000664 25 6 0.000000712 0.000000195 0.000000042 26 6 0.000000792 0.000000240 -0.000000031 27 6 0.000001274 0.000001466 0.000000728 28 6 0.000001762 0.000001743 0.000001021 29 6 0.000001551 0.000001107 0.000000364 30 6 0.000000688 0.000000055 -0.000000196 31 6 0.000000415 -0.000000487 -0.000000164 32 1 -0.000002984 0.000002981 0.000002864 33 1 -0.000002071 0.000000898 0.000001140 34 1 0.000000595 0.000000496 0.000000167 35 1 0.000000455 -0.000001903 -0.000001462 36 1 -0.000000906 -0.000003310 -0.000002114 37 1 -0.000001651 -0.000002123 -0.000001130 38 1 -0.000001680 -0.000001027 -0.000000377 39 1 0.000001083 0.000001743 0.000000959 40 1 0.000001171 0.000000614 0.000000107 41 1 0.000001572 0.000002050 0.000000991 42 1 0.000001739 0.000001478 0.000000580 43 1 0.000000418 -0.000000520 -0.000000541 44 1 -0.000001783 -0.000000939 -0.000000277 45 1 -0.000001732 -0.000000693 -0.000000079 46 1 0.000002789 -0.000000306 -0.000000924 47 1 0.000002851 -0.000001790 -0.000001986 48 1 0.000002790 -0.000000787 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001412 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 0.000000062 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.05D-11 DEPred=-8.33D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.38747201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.081862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972924 6.691897 2 9 0 -2.042505 10.785540 2.824359 3 9 0 2.437566 9.519137 0.032426 4 8 0 1.047526 8.397434 4.476823 5 7 0 1.088600 11.135390 5.110542 6 7 0 2.078619 10.843475 5.978911 7 7 0 2.756046 12.416630 4.498240 8 7 0 -0.525809 7.362371 6.471546 9 7 0 3.815697 4.289723 11.927136 10 6 0 3.051705 11.639122 5.571751 11 6 0 1.512229 12.064742 4.232920 12 6 0 -0.149037 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367138 7.088602 3.437489 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201009 7.294511 8.052841 18 6 0 -0.885711 7.039724 7.759750 19 6 0 3.020127 4.760512 11.221748 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086643 6.433767 10.050955 22 6 0 0.860692 5.874086 10.893466 23 6 0 2.039614 5.337473 10.355794 24 6 0 2.257451 5.370808 8.971694 25 6 0 1.301091 5.929631 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014963 28 6 0 1.327455 9.829054 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782146 10.938164 0.849584 31 6 0 -0.919451 10.450131 2.139851 32 1 0 4.009135 11.663316 6.073745 33 1 0 0.888010 12.447572 3.438002 34 1 0 0.883796 7.976156 5.342369 35 1 0 -2.247597 8.940678 4.114299 36 1 0 -2.738600 7.100022 8.970178 37 1 0 -0.983334 6.870308 10.480072 38 1 0 0.701984 5.856560 11.966864 39 1 0 3.172391 4.956703 8.560373 40 1 0 1.461702 5.952104 7.064895 41 1 0 1.964096 8.734181 2.460255 42 1 0 0.507703 10.988507 -0.889987 43 1 0 -1.569456 11.556173 0.430743 44 1 0 -0.968718 11.062319 4.851972 45 1 0 -0.299213 10.072567 6.164121 46 1 0 -0.480887 6.483537 3.640664 47 1 0 -2.257131 6.472959 3.592365 48 1 0 -1.339855 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402610 3.892666 5.497204 2.810639 0.000000 6 N 5.873934 5.190205 6.102736 3.050006 1.348857 7 N 7.592629 5.337456 5.332953 4.367314 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323693 9 N 9.347558 12.624370 13.066374 8.946687 10.038235 10 C 7.160584 5.850448 5.962854 3.965367 2.078519 11 C 6.566299 4.031940 4.998050 3.704671 1.346617 12 C 4.052630 3.011240 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901581 2.439510 3.829681 15 C 3.745307 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288835 9.528504 4.955534 5.850726 18 C 2.542776 6.302968 8.769447 4.044551 5.262194 19 C 8.187575 11.508577 12.173118 7.912797 9.039729 20 C 3.981366 7.578754 9.445940 4.705141 5.949940 21 C 4.703011 8.659505 10.782489 6.017747 6.920559 22 C 6.077384 9.882380 11.564390 6.897499 7.821474 23 C 6.762400 10.152224 11.145251 6.701485 7.876099 24 C 6.290489 9.251955 9.856551 5.552319 7.035987 25 C 4.973134 7.936509 8.936842 4.422031 6.025537 26 C 5.250403 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067487 30 C 6.915758 2.347666 3.612191 4.791646 4.657720 31 C 5.583094 1.357314 4.071554 3.680218 3.650597 32 H 7.942108 6.924692 6.600369 4.689059 3.120255 33 H 6.760036 3.424446 4.751294 4.184281 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199909 10.607932 6.017330 6.769670 37 H 4.429223 8.663765 11.308057 6.518857 7.163496 38 H 6.780965 10.743019 12.603869 7.916827 8.661678 39 H 7.116277 9.699090 9.699569 5.747091 7.376970 40 H 4.908821 7.322822 7.945543 3.584592 5.552041 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030371 43 H 7.353746 2.558719 4.512693 5.761683 5.398410 44 H 4.128042 2.311027 6.100181 3.362675 2.074790 45 H 3.458507 3.834243 6.737501 2.732535 2.040991 46 H 4.225582 4.648897 5.545414 2.588090 5.124800 47 H 3.521839 4.385687 6.632688 3.925127 5.936079 48 H 4.644709 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019450 11.061553 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746192 0.000000 11 C 2.204717 1.319584 5.592615 11.178454 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273621 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160425 10.332938 6.692419 16 C 4.670914 6.373351 1.303110 8.881513 5.928006 17 C 5.933932 7.965155 2.304646 7.761420 7.254133 18 C 5.140736 7.267115 1.375900 6.858049 6.437782 19 C 8.085556 10.192715 6.473620 1.162818 8.901614 20 C 5.499939 7.730936 2.454549 5.391183 6.706129 21 C 6.380864 8.643389 3.723888 4.831690 7.550378 22 C 7.094436 9.343241 4.867315 3.508665 8.145969 23 C 7.033824 9.216218 5.076317 2.592559 7.976351 24 C 6.240097 8.360861 4.238349 3.511625 7.175110 25 C 5.423062 7.579032 2.857528 4.834712 6.499663 26 C 3.993690 4.247017 4.401535 11.272726 4.574386 27 C 4.331007 4.251178 5.169163 11.432371 4.625710 28 C 5.405816 4.795041 6.524592 12.744361 5.455670 29 C 6.107727 5.300753 7.194159 13.836081 6.161894 30 C 5.873920 5.293142 6.667718 13.713281 6.122795 31 C 4.886873 4.789405 5.334116 12.496527 5.381609 32 H 2.099530 2.149402 6.262755 9.416447 1.081321 33 H 3.232165 2.148167 6.087737 12.132075 3.144527 34 H 3.170853 4.892411 1.907554 8.095985 4.262601 35 H 5.080704 6.104597 3.318466 10.928647 6.122774 36 H 6.794609 8.857521 3.347900 7.720116 8.104342 37 H 6.739589 8.973682 4.064447 5.637740 7.944478 38 H 7.913282 10.150568 5.828676 3.485938 8.936256 39 H 6.520304 8.504397 4.881303 3.491962 7.321280 40 H 5.048313 7.074825 2.508210 5.652096 6.090957 41 H 4.104043 4.282639 4.916497 10.620897 4.393515 42 H 7.047735 6.010622 8.270984 14.835605 6.974906 43 H 6.678214 5.999574 7.427548 14.627652 6.913173 44 H 3.256400 3.979089 4.063102 10.900303 4.124873 45 H 2.506529 4.195760 2.736972 9.142543 3.746150 46 H 5.570236 6.812839 2.964500 9.588486 6.541281 47 H 6.602707 7.828140 3.475372 10.541070 7.667525 48 H 6.034205 6.809736 4.161719 11.278790 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150877 4.730082 4.783746 3.914677 4.694594 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221020 8.882979 8.861729 8.894289 9.233785 20 C 7.277393 5.294036 5.231031 4.918118 5.468128 21 C 8.253109 6.317521 6.466841 6.131351 6.768043 22 C 9.116556 7.394230 7.528693 7.325893 7.875904 23 C 9.111744 7.595111 7.563948 7.518565 7.907930 24 C 8.235295 6.768345 6.540724 6.572192 6.834902 25 C 7.275255 5.577298 5.290910 5.211966 5.527392 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240318 4.364080 3.843954 4.426714 4.675318 31 C 3.591793 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156201 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282796 2.642696 1.921562 2.497050 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072150 5.684331 5.842789 4.953398 5.700148 37 H 8.499229 6.460296 6.755591 6.299393 7.056410 38 H 9.950473 8.249563 8.489065 8.260850 8.862811 39 H 8.485706 7.238758 6.889365 7.048737 7.169118 40 H 6.736986 5.109286 4.582962 4.582310 4.738358 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330247 6.088012 5.429666 6.191296 6.119750 43 H 4.920566 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180793 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511313 6.823766 6.573833 11.418095 7.715334 32 H 6.709677 7.846603 6.941163 8.667686 6.993571 33 H 5.682925 7.575805 7.146217 11.145560 7.982348 34 H 2.442890 4.162610 3.138756 7.033588 3.729521 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251178 9.678275 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506569 8.755398 8.635980 13.553267 9.826391 44 H 3.375474 5.095143 4.964205 9.808042 6.071055 45 H 2.547177 3.860270 3.476802 8.050809 4.410030 46 H 2.756530 4.804561 4.176134 8.526356 5.058086 47 H 2.705174 4.535851 4.423699 9.433419 5.598722 48 H 3.435112 5.728542 5.400637 10.196864 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974563 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082244 7.010790 28 C 10.027322 10.922801 10.652759 9.422822 8.377761 29 C 10.787114 11.783686 11.641017 10.465435 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036676 10.119143 9.086600 7.831771 32 H 7.742208 8.164410 7.888679 7.145780 6.668390 33 H 8.991493 9.939587 9.986768 9.087227 8.046040 34 H 5.048911 5.935815 5.782127 4.674052 3.489232 35 H 6.796927 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973109 8.595514 7.334655 6.366737 42 H 11.866049 12.850357 12.678665 11.483593 10.378626 43 H 10.999375 12.151555 12.255784 11.218368 9.964485 44 H 7.016478 8.170932 8.492112 7.731336 6.503131 45 H 5.328558 6.429566 6.742503 6.043635 4.859919 46 H 6.422596 7.400973 7.263564 6.095616 4.868585 47 H 6.813658 7.961504 8.092917 7.108682 5.797734 48 H 7.822453 8.914985 8.895380 7.770266 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460640 6.260307 7.057606 7.125593 33 H 3.000160 3.427917 3.797834 3.820746 3.430399 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016887 9.192557 37 H 8.274260 9.082168 10.454834 11.099894 10.456301 38 H 9.984003 10.556219 11.941817 12.773661 12.313377 39 H 8.093607 8.125634 9.411449 10.547161 10.529601 40 H 5.852835 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421706 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888538 4.860061 0.000000 35 H 2.817954 7.099217 4.752653 3.499154 0.000000 36 H 7.822142 8.645514 8.506090 5.200996 5.216192 37 H 9.076260 8.204474 9.175977 5.577191 6.812331 38 H 10.968142 8.909799 10.780423 6.957706 8.937258 39 H 9.388505 7.201536 9.357894 4.970946 8.063243 40 H 7.082246 6.331646 7.461540 2.719900 5.603257 41 H 3.370755 5.081272 3.987884 3.169894 4.529554 42 H 3.392128 7.823615 4.583121 6.932386 6.068621 43 H 2.137027 7.935718 3.984637 6.554314 4.568290 44 H 2.780792 5.160712 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543566 3.046169 46 H 4.263643 7.273947 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522328 48 H 3.087821 7.768084 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745217 10.012454 7.276039 5.403246 42 H 11.085200 12.184457 13.844611 11.523564 9.463383 43 H 9.702892 11.103597 13.066258 11.494737 9.198124 44 H 5.982633 7.017739 8.972895 8.257091 6.076040 45 H 4.760314 5.417556 7.242163 6.630695 4.570605 46 H 5.820742 6.868736 8.433142 6.315156 3.972585 47 H 5.435613 7.015764 8.903288 7.513976 5.114633 48 H 6.733550 8.114913 9.912821 8.025280 5.639137 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929196 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937288 6.025597 4.930400 4.837825 48 H 3.563346 5.200212 4.599525 4.427169 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922186178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378446341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1101 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000408 -0.000003022 -0.000002105 2 9 -0.000000318 -0.000001434 -0.000000999 3 9 0.000002433 0.000002876 0.000001472 4 8 0.000000707 0.000000870 0.000000324 5 7 -0.000001754 0.000000631 0.000001026 6 7 -0.000002305 0.000001171 0.000001634 7 7 -0.000002719 0.000002274 0.000002239 8 7 0.000000372 -0.000000988 -0.000000484 9 7 -0.000000264 0.000001526 0.000001278 10 6 -0.000002875 0.000002286 0.000002146 11 6 -0.000002161 0.000001359 0.000001384 12 6 -0.000001400 -0.000000295 0.000000184 13 6 0.000000237 -0.000000173 -0.000000094 14 6 0.000000871 -0.000001199 -0.000001109 15 6 0.000002420 -0.000001026 -0.000001313 16 6 0.000000434 -0.000001672 -0.000001182 17 6 -0.000000379 -0.000002798 -0.000001800 18 6 -0.000000100 -0.000001431 -0.000001122 19 6 -0.000000291 0.000001084 0.000000831 20 6 -0.000000233 -0.000000830 -0.000000559 21 6 -0.000001032 -0.000001269 -0.000000801 22 6 -0.000001146 -0.000000646 -0.000000188 23 6 -0.000000238 0.000000389 0.000000372 24 6 0.000000561 0.000000883 0.000000394 25 6 0.000000434 0.000000304 0.000000030 26 6 0.000000574 0.000000392 0.000000158 27 6 0.000001495 0.000001392 0.000000624 28 6 0.000001730 0.000001886 0.000000708 29 6 0.000001342 0.000001147 0.000000542 30 6 0.000000802 -0.000000011 -0.000000159 31 6 0.000000334 -0.000000238 -0.000000543 32 1 -0.000003023 0.000002919 0.000002838 33 1 -0.000002083 0.000000865 0.000001142 34 1 0.000000458 0.000000479 0.000000258 35 1 0.000000455 -0.000001859 -0.000001464 36 1 -0.000000914 -0.000003291 -0.000002165 37 1 -0.000001604 -0.000002162 -0.000001146 38 1 -0.000001667 -0.000001047 -0.000000303 39 1 0.000001157 0.000001736 0.000000957 40 1 0.000001205 0.000000613 0.000000184 41 1 0.000001669 0.000001924 0.000001047 42 1 0.000001745 0.000001442 0.000000653 43 1 0.000000531 -0.000000585 -0.000000487 44 1 -0.000001751 -0.000000988 -0.000000236 45 1 -0.000001707 -0.000000662 -0.000000035 46 1 0.000002810 -0.000000303 -0.000000897 47 1 0.000002824 -0.000001778 -0.000001971 48 1 0.000002771 -0.000000744 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001412 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 0.000000062 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= -3.37D-11 DEPred=-1.08D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.51240331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.146998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972880 6.691882 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437555 9.519139 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078649 10.843444 5.978889 7 7 0 2.756055 12.416619 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289775 11.927159 10 6 0 3.051729 11.639096 5.571725 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149022 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367156 7.088610 3.437480 16 6 0 -1.515318 7.866021 5.789412 17 6 0 -2.201022 7.294468 8.052827 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020132 4.760552 11.221766 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039615 5.337499 10.355806 24 6 0 2.257462 5.370841 8.971708 25 6 0 1.301099 5.929650 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121479 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009167 11.663281 6.073703 33 1 0 0.888003 12.447578 3.438020 34 1 0 0.883795 7.976142 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099963 8.970157 37 1 0 -0.983359 6.870283 10.480064 38 1 0 0.701964 5.856558 11.966867 39 1 0 3.172413 4.956753 8.560392 40 1 0 1.461719 5.952128 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988530 -0.889978 43 1 0 -1.569449 11.556204 0.430763 44 1 0 -0.968703 11.062310 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480908 6.483537 3.640646 47 1 0 -2.257152 6.472971 3.592357 48 1 0 -1.339876 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892660 5.497195 2.810642 0.000000 6 N 5.873979 5.190198 6.102713 3.050001 1.348857 7 N 7.592665 5.337440 5.332945 4.367327 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624358 13.066384 8.946687 10.038203 10 C 7.160627 5.850436 5.962830 3.965371 2.078518 11 C 6.566329 4.031926 4.998053 3.704684 1.346617 12 C 4.052660 3.011243 5.787040 2.423315 1.439971 13 C 4.016572 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955543 5.850755 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762399 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856556 5.552314 7.035954 25 C 4.973135 7.936503 8.936846 4.422026 6.025511 26 C 5.250413 2.378007 3.626311 2.353176 2.973475 27 C 6.422952 3.628575 2.350430 2.641042 3.578212 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915768 2.347666 3.612191 4.791647 4.657709 31 C 5.583106 1.357314 4.071554 3.680218 3.650588 32 H 7.942154 6.924680 6.600336 4.689059 3.120254 33 H 6.760057 3.424428 4.751315 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769706 37 H 4.429220 8.663761 11.308068 6.518868 7.163510 38 H 6.780963 10.743011 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699572 5.747081 7.376926 40 H 4.908822 7.322818 7.945544 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353756 2.558719 4.512692 5.761683 5.398399 44 H 4.128067 2.311031 6.100186 3.362675 2.074789 45 H 3.458549 3.834250 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385689 6.632689 3.925127 5.936079 48 H 4.644692 3.483509 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019416 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460159 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160439 10.332965 6.692419 16 C 4.670925 6.373361 1.303110 8.881513 5.928018 17 C 5.933973 7.965188 2.304645 7.761419 7.254175 18 C 5.140751 7.267129 1.375899 6.858049 6.437801 19 C 8.085526 10.192696 6.473620 1.162818 8.901591 20 C 5.499939 7.730941 2.454549 5.391183 6.706135 21 C 6.380878 8.643402 3.723887 4.831690 7.550398 22 C 7.094437 9.343246 4.867314 3.508665 8.145978 23 C 7.033802 9.216206 5.076317 2.592560 7.976336 24 C 6.240058 8.360837 4.238350 3.511626 7.175079 25 C 5.423031 7.579015 2.857529 4.834713 6.499641 26 C 3.993677 4.247011 4.401534 11.272723 4.574373 27 C 4.330988 4.251174 5.169165 11.432374 4.625694 28 C 5.405794 4.795030 6.524595 12.744365 5.455647 29 C 6.107706 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293121 6.667718 13.713276 6.122772 31 C 4.886860 4.789389 5.334116 12.496520 5.381592 32 H 2.099530 2.149401 6.262756 9.416420 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892418 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794660 8.857563 3.347899 7.720114 8.104393 37 H 6.739621 8.973707 4.064445 5.637740 7.944514 38 H 7.913291 10.150578 5.828675 3.485938 8.936273 39 H 6.520246 8.504359 4.881305 3.491963 7.321229 40 H 5.048267 7.074799 2.508214 5.652096 6.090921 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047713 6.010600 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427548 14.627644 6.913149 44 H 3.256401 3.979086 4.063083 10.900265 4.124872 45 H 2.506531 4.195759 2.736954 9.142501 3.746152 46 H 5.570233 6.812844 2.964519 9.588523 6.541282 47 H 6.602707 7.828142 3.475387 10.541103 7.667526 48 H 6.034199 6.809735 4.161731 11.278819 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220998 8.882950 8.861722 8.894292 9.233810 20 C 7.277391 5.294023 5.231029 4.918120 5.468142 21 C 8.253112 6.317512 6.466841 6.131351 6.768053 22 C 9.116552 7.394214 7.528691 7.325894 7.875919 23 C 9.111727 7.595085 7.563942 7.518568 7.907953 24 C 8.235271 6.768313 6.540715 6.572197 6.834930 25 C 7.275237 5.577271 5.290903 5.211971 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803839 4.786864 4.705521 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426717 4.675320 31 C 3.591782 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809976 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700136 37 H 8.499242 6.460295 6.755595 6.299391 7.056413 38 H 9.950472 8.249550 8.489065 8.260851 8.862824 39 H 8.485671 7.238720 6.889353 7.048743 7.169151 40 H 6.736962 5.109255 4.582951 4.582317 4.738389 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330237 6.088012 5.429666 6.191298 6.119752 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846650 6.941186 8.667664 6.993582 33 H 5.682926 7.575820 7.146219 11.145539 7.982342 34 H 2.442893 4.162620 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808006 6.071034 45 H 2.547184 3.860297 3.476799 8.050769 4.410010 46 H 2.756531 4.804554 4.176143 8.526390 5.058107 47 H 2.705173 4.535835 4.423703 9.433451 5.598737 48 H 3.435112 5.728534 5.400643 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036673 10.119138 9.086595 7.831767 32 H 7.742236 8.164426 7.888667 7.145747 6.668369 33 H 8.991490 9.939578 9.986751 9.087206 8.046025 34 H 5.048918 5.935821 5.782127 4.674047 3.489227 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016460 8.170907 8.492080 7.731301 6.503101 45 H 5.328544 6.429543 6.742467 6.043593 4.859883 46 H 6.422613 7.400996 7.263595 6.095653 4.868618 47 H 6.813667 7.961520 8.092945 7.108717 5.797765 48 H 7.822463 8.915001 8.895404 7.770295 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260277 7.057574 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430392 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058571 4.098279 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990290 4.159761 0.000000 34 H 4.430393 4.888538 4.860069 0.000000 35 H 2.817957 7.099215 4.752645 3.499155 0.000000 36 H 7.822151 8.645573 8.506110 5.201007 5.216192 37 H 9.076260 8.204521 9.175980 5.577202 6.812323 38 H 10.968139 8.909826 10.780416 6.957713 8.937252 39 H 9.388498 7.201479 9.357867 4.970936 8.063245 40 H 7.082242 6.331607 7.461521 2.719887 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823580 4.583123 6.932386 6.068623 43 H 2.137027 7.935691 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584770 45 H 4.089258 4.593531 3.805503 2.543554 3.046175 46 H 4.263642 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753646 3.897126 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085207 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982648 7.017728 8.972872 8.257052 6.076009 45 H 4.760345 5.417555 7.242144 6.630645 4.570564 46 H 5.820733 6.868746 8.433163 6.315198 3.972624 47 H 5.435593 7.015763 8.903301 7.514018 5.114671 48 H 6.733540 8.114916 9.912834 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921010109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377270309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000030 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2057 693. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000237 -0.000003061 -0.000002114 2 9 -0.000000330 -0.000001448 -0.000000896 3 9 0.000002400 0.000002894 0.000001471 4 8 0.000000690 0.000000706 0.000000479 5 7 -0.000002260 0.000000737 0.000000980 6 7 -0.000002170 0.000001533 0.000001428 7 7 -0.000002599 0.000002167 0.000002337 8 7 0.000000335 -0.000000889 -0.000000907 9 7 -0.000000380 0.000001612 0.000001158 10 6 -0.000002466 0.000002251 0.000002358 11 6 -0.000002301 0.000001151 0.000001468 12 6 -0.000001413 -0.000000381 0.000000012 13 6 0.000000244 0.000000027 -0.000000109 14 6 0.000000823 -0.000001245 -0.000001077 15 6 0.000002441 -0.000000997 -0.000001319 16 6 0.000000348 -0.000001578 -0.000001284 17 6 -0.000000582 -0.000002558 -0.000001728 18 6 -0.000000149 -0.000001551 -0.000001044 19 6 -0.000000282 0.000001012 0.000000857 20 6 -0.000000167 -0.000000865 -0.000000575 21 6 -0.000000979 -0.000001327 -0.000000627 22 6 -0.000000979 -0.000000702 -0.000000259 23 6 -0.000000297 0.000000443 0.000000371 24 6 0.000000495 0.000000901 0.000000526 25 6 0.000000638 0.000000231 0.000000057 26 6 0.000000761 0.000000233 -0.000000008 27 6 0.000001300 0.000001454 0.000000713 28 6 0.000001730 0.000001776 0.000000983 29 6 0.000001539 0.000001098 0.000000390 30 6 0.000000730 0.000000043 -0.000000215 31 6 0.000000410 -0.000000469 -0.000000202 32 1 -0.000002989 0.000002975 0.000002861 33 1 -0.000002080 0.000000905 0.000001140 34 1 0.000000599 0.000000496 0.000000163 35 1 0.000000434 -0.000001886 -0.000001468 36 1 -0.000000914 -0.000003314 -0.000002126 37 1 -0.000001638 -0.000002136 -0.000001118 38 1 -0.000001666 -0.000001039 -0.000000351 39 1 0.000001123 0.000001729 0.000000968 40 1 0.000001185 0.000000608 0.000000132 41 1 0.000001579 0.000002038 0.000001004 42 1 0.000001738 0.000001474 0.000000597 43 1 0.000000421 -0.000000521 -0.000000531 44 1 -0.000001755 -0.000000952 -0.000000271 45 1 -0.000001726 -0.000000691 -0.000000095 46 1 0.000002783 -0.000000302 -0.000000924 47 1 0.000002829 -0.000001800 -0.000001981 48 1 0.000002789 -0.000000780 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000052 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= 4.05D-11 DEPred=-1.15D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.89845089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.266558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972910 6.691893 2 9 0 -2.042503 10.785545 2.824363 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088605 11.135386 5.110542 6 7 0 2.078627 10.843466 5.978906 7 7 0 2.756051 12.416626 4.498239 8 7 0 -0.525809 7.362373 6.471546 9 7 0 3.815699 4.289738 11.927142 10 6 0 3.051712 11.639113 5.571746 11 6 0 1.512232 12.064741 4.232922 12 6 0 -0.149033 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201012 7.294498 8.052837 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020128 4.760523 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433763 10.050955 22 6 0 0.860689 5.874087 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257455 5.370819 8.971698 25 6 0 1.301094 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121472 30 6 0 -0.782146 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139853 32 1 0 4.009144 11.663305 6.073736 33 1 0 0.888011 12.447574 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738605 7.100004 8.970171 37 1 0 -0.983342 6.870299 10.480069 38 1 0 0.701977 5.856558 11.966865 39 1 0 3.172399 4.956720 8.560378 40 1 0 1.461708 5.952113 7.064898 41 1 0 1.964093 8.734177 2.460251 42 1 0 0.507701 10.988512 -0.889985 43 1 0 -1.569455 11.556182 0.430749 44 1 0 -0.968713 11.062317 4.851977 45 1 0 -0.299207 10.072563 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257136 6.472963 3.592363 48 1 0 -1.339860 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892665 5.497203 2.810639 0.000000 6 N 5.873947 5.190203 6.102733 3.050004 1.348857 7 N 7.592640 5.337453 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347557 12.624367 13.066378 8.946688 10.038226 10 C 7.160596 5.850446 5.962850 3.965367 2.078519 11 C 6.566308 4.031937 4.998053 3.704674 1.346617 12 C 4.052639 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745302 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288837 9.528506 4.955537 5.850735 18 C 2.542776 6.302967 8.769448 4.044552 5.262195 19 C 8.187575 11.508574 12.173121 7.912798 9.039720 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782492 6.017749 6.920559 22 C 6.077384 9.882377 11.564393 6.897501 7.821472 23 C 6.762400 10.152221 11.145253 6.701485 7.876092 24 C 6.290489 9.251952 9.856552 5.552317 7.035976 25 C 4.973134 7.936506 8.936843 4.422029 6.025529 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942120 6.924689 6.600364 4.689058 3.120255 33 H 6.760044 3.424443 4.751301 4.184285 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017333 6.769681 37 H 4.429222 8.663764 11.308061 6.518861 7.163501 38 H 6.780964 10.743017 12.603874 7.916830 8.661677 39 H 7.116277 9.699086 9.699570 5.747088 7.376956 40 H 4.908821 7.322820 7.945543 3.584587 5.552029 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128051 2.311027 6.100182 3.362675 2.074790 45 H 3.458519 3.834243 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545413 2.588090 5.124800 47 H 3.521829 4.385688 6.632687 3.925127 5.936079 48 H 4.644704 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019440 11.061545 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746182 0.000000 11 C 2.204717 1.319584 5.592612 11.178446 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820098 3.160429 10.332945 6.692419 16 C 4.670916 6.373354 1.303110 8.881513 5.928008 17 C 5.933943 7.965164 2.304646 7.761420 7.254144 18 C 5.140739 7.267118 1.375900 6.858049 6.437786 19 C 8.085546 10.192707 6.473620 1.162818 8.901605 20 C 5.499937 7.730936 2.454549 5.391183 6.706128 21 C 6.380867 8.643392 3.723888 4.831690 7.550383 22 C 7.094435 9.343241 4.867315 3.508665 8.145970 23 C 7.033817 9.216212 5.076317 2.592560 7.976344 24 C 6.240084 8.360851 4.238349 3.511625 7.175098 25 C 5.423051 7.579024 2.857528 4.834713 6.499653 26 C 3.993687 4.247017 4.401534 11.272725 4.574384 27 C 4.331004 4.251178 5.169163 11.432372 4.625708 28 C 5.405812 4.795041 6.524592 12.744363 5.455667 29 C 6.107724 5.300751 7.194159 13.836081 6.161890 30 C 5.873917 5.293139 6.667718 13.713280 6.122791 31 C 4.886870 4.789403 5.334116 12.496526 5.381606 32 H 2.099530 2.149402 6.262753 9.416437 1.081321 33 H 3.232165 2.148167 6.087735 12.132067 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262599 35 H 5.080704 6.104596 3.318466 10.928646 6.122774 36 H 6.794623 8.857533 3.347899 7.720115 8.104356 37 H 6.739598 8.973689 4.064447 5.637740 7.944488 38 H 7.913284 10.150570 5.828676 3.485938 8.936260 39 H 6.520285 8.504382 4.881304 3.491962 7.321262 40 H 5.048297 7.074813 2.508211 5.652096 6.090943 41 H 4.104040 4.282641 4.916498 10.620900 4.393514 42 H 7.047731 6.010620 8.270984 14.835606 6.974901 43 H 6.678211 5.999569 7.427547 14.627650 6.913169 44 H 3.256401 3.979089 4.063097 10.900294 4.124873 45 H 2.506529 4.195760 2.736967 9.142533 3.746151 46 H 5.570235 6.812840 2.964505 9.588496 6.541281 47 H 6.602706 7.828141 3.475376 10.541079 7.667525 48 H 6.034204 6.809736 4.161722 11.278798 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150884 4.730088 4.783749 3.914677 4.694591 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221013 8.882972 8.861727 8.894290 9.233792 20 C 7.277392 5.294033 5.231030 4.918119 5.468131 21 C 8.253110 6.317519 6.466841 6.131351 6.768046 22 C 9.116554 7.394227 7.528693 7.325894 7.875908 23 C 9.111738 7.595104 7.563947 7.518566 7.907936 24 C 8.235286 6.768336 6.540721 6.572193 6.834910 25 C 7.275248 5.577290 5.290908 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165970 4.686673 3.803838 4.786863 4.705519 29 C 4.505574 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072160 5.684338 5.842793 4.953398 5.700144 37 H 8.499233 6.460297 6.755593 6.299392 7.056410 38 H 9.950473 8.249561 8.489066 8.260850 8.862815 39 H 8.485693 7.238747 6.889361 7.048739 7.169127 40 H 6.736977 5.109276 4.582958 4.582312 4.738367 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577331 8.975921 8.529580 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709679 7.846615 6.941167 8.667677 6.993571 33 H 5.682926 7.575811 7.146217 11.145553 7.982347 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964204 9.808033 6.071050 45 H 2.547179 3.860278 3.476801 8.050799 4.410025 46 H 2.756530 4.804558 4.176136 8.526365 5.058092 47 H 2.705174 4.535846 4.423699 9.433428 5.598726 48 H 3.435112 5.728539 5.400638 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027324 10.922803 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086599 7.831769 32 H 7.742214 8.164412 7.888672 7.145766 6.668380 33 H 8.991493 9.939585 9.986763 9.087220 8.046035 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973112 8.595516 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016475 8.170927 8.492104 7.731327 6.503123 45 H 5.328556 6.429561 6.742494 6.043624 4.859909 46 H 6.422600 7.400979 7.263572 6.095626 4.868594 47 H 6.813660 7.961507 8.092925 7.108692 5.797743 48 H 7.822456 8.914989 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260302 7.057601 7.125588 33 H 3.000162 3.427923 3.797839 3.820749 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984003 10.556222 11.941819 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529599 40 H 5.852833 6.089158 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888536 4.860062 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822145 8.645529 8.506097 5.201000 5.216192 37 H 9.076261 8.204486 9.175979 5.577195 6.812329 38 H 10.968141 8.909805 10.780422 6.957709 8.937257 39 H 9.388502 7.201515 9.357884 4.970943 8.063244 40 H 7.082244 6.331630 7.461533 2.719895 5.603258 41 H 3.370755 5.081269 3.987891 3.169895 4.529553 42 H 3.392128 7.823610 4.583123 6.932386 6.068621 43 H 2.137027 7.935713 3.984635 6.554315 4.568290 44 H 2.780793 5.160712 2.713977 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897121 2.522329 48 H 3.087821 7.768082 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276038 5.403244 42 H 11.085201 12.184458 13.844612 11.523563 9.463383 43 H 9.702895 11.103597 13.066257 11.494735 9.198123 44 H 5.982639 7.017739 8.972891 8.257080 6.076031 45 H 4.760324 5.417557 7.242160 6.630681 4.570593 46 H 5.820739 6.868739 8.433148 6.315168 3.972596 47 H 5.435606 7.015763 8.903290 7.513988 5.114644 48 H 6.733547 8.114913 9.912824 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921618630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377878845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000313 -0.000003050 -0.000002110 2 9 -0.000000324 -0.000001431 -0.000001001 3 9 0.000002435 0.000002879 0.000001459 4 8 0.000000672 0.000000865 0.000000341 5 7 -0.000001772 0.000000682 0.000001027 6 7 -0.000002322 0.000001191 0.000001601 7 7 -0.000002699 0.000002288 0.000002224 8 7 0.000000370 -0.000000955 -0.000000647 9 7 -0.000000323 0.000001567 0.000001223 10 6 -0.000002857 0.000002265 0.000002169 11 6 -0.000002210 0.000001295 0.000001410 12 6 -0.000001383 -0.000000319 0.000000172 13 6 0.000000262 -0.000000110 -0.000000128 14 6 0.000000837 -0.000001218 -0.000001072 15 6 0.000002424 -0.000001017 -0.000001315 16 6 0.000000366 -0.000001638 -0.000001228 17 6 -0.000000473 -0.000002748 -0.000001796 18 6 -0.000000130 -0.000001461 -0.000001027 19 6 -0.000000115 0.000000969 0.000000986 20 6 -0.000000218 -0.000000833 -0.000000553 21 6 -0.000001038 -0.000001280 -0.000000766 22 6 -0.000001204 -0.000000620 -0.000000165 23 6 -0.000000314 0.000000437 0.000000316 24 6 0.000000575 0.000000883 0.000000323 25 6 0.000000475 0.000000298 0.000000024 26 6 0.000000671 0.000000365 0.000000099 27 6 0.000001408 0.000001418 0.000000659 28 6 0.000001750 0.000001834 0.000000803 29 6 0.000001394 0.000001137 0.000000490 30 6 0.000000744 0.000000017 -0.000000156 31 6 0.000000385 -0.000000307 -0.000000435 32 1 -0.000003010 0.000002925 0.000002844 33 1 -0.000002076 0.000000878 0.000001150 34 1 0.000000476 0.000000492 0.000000243 35 1 0.000000474 -0.000001886 -0.000001456 36 1 -0.000000915 -0.000003299 -0.000002152 37 1 -0.000001611 -0.000002160 -0.000001135 38 1 -0.000001658 -0.000001052 -0.000000288 39 1 0.000001177 0.000001727 0.000000965 40 1 0.000001208 0.000000612 0.000000157 41 1 0.000001642 0.000001954 0.000001026 42 1 0.000001745 0.000001458 0.000000624 43 1 0.000000504 -0.000000563 -0.000000502 44 1 -0.000001727 -0.000000997 -0.000000231 45 1 -0.000001709 -0.000000657 -0.000000046 46 1 0.000002802 -0.000000303 -0.000000905 47 1 0.000002831 -0.000001777 -0.000001975 48 1 0.000002772 -0.000000755 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001412 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 0.000000054 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= 5.28D-11 DEPred=-6.27D-12 R=-8.42D+00 Trust test=-8.42D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.70264777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 -0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.716478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972871 6.691879 2 9 0 -2.042495 10.785562 2.824378 3 9 0 2.437551 9.519136 0.032416 4 8 0 1.047521 8.397413 4.476811 5 7 0 1.088621 11.135370 5.110540 6 7 0 2.078654 10.843437 5.978885 7 7 0 2.756059 12.416616 4.498229 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289786 11.927164 10 6 0 3.051734 11.639088 5.571721 11 6 0 1.512236 12.064736 4.232926 12 6 0 -0.149019 10.399690 5.133799 13 6 0 -0.089733 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367159 7.088611 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294459 8.052823 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020134 4.760561 11.221770 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086661 6.433754 10.050953 22 6 0 0.860678 5.874090 10.893471 23 6 0 2.039616 5.337504 10.355809 24 6 0 2.257466 5.370850 8.971710 25 6 0 1.301102 5.929656 8.137435 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343376 2.014958 28 6 0 1.327446 9.829059 0.722527 29 6 0 0.361939 10.624962 0.121479 30 6 0 -0.782142 10.938189 0.849599 31 6 0 -0.919447 10.450147 2.139863 32 1 0 4.009174 11.663271 6.073697 33 1 0 0.888003 12.447580 3.438025 34 1 0 0.883796 7.976141 5.342360 35 1 0 -2.247597 8.940689 4.114307 36 1 0 -2.738623 7.099950 8.970153 37 1 0 -0.983366 6.870275 10.480063 38 1 0 0.701959 5.856555 11.966868 39 1 0 3.172419 4.956767 8.560396 40 1 0 1.461724 5.952137 7.064906 41 1 0 1.964085 8.734166 2.460241 42 1 0 0.507699 10.988533 -0.889977 43 1 0 -1.569448 11.556210 0.430768 44 1 0 -0.968700 11.062309 4.851996 45 1 0 -0.299184 10.072545 6.164129 46 1 0 -0.480911 6.483537 3.640643 47 1 0 -2.257156 6.472974 3.592355 48 1 0 -1.339880 7.401358 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402653 3.892658 5.497196 2.810642 0.000000 6 N 5.873988 5.190197 6.102711 3.050000 1.348857 7 N 7.592672 5.337437 5.332947 4.367328 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347558 12.624355 13.066386 8.946687 10.038196 10 C 7.160635 5.850434 5.962828 3.965370 2.078518 11 C 6.566335 4.031923 4.998057 3.704686 1.346617 12 C 4.052667 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745285 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234385 17 C 1.716066 6.288845 9.528511 4.955546 5.850760 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173129 7.912797 9.039694 20 C 3.981365 7.578748 9.445948 4.705145 5.949932 21 C 4.703010 8.659498 10.782501 6.017756 6.920561 22 C 6.077383 9.882370 11.564403 6.897507 7.821465 23 C 6.762400 10.152212 11.145261 6.701486 7.876070 24 C 6.290490 9.251944 9.856556 5.552312 7.035945 25 C 4.973135 7.936500 8.936846 4.422024 6.025504 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584555 29 C 7.841017 3.621154 2.353497 4.939727 5.067476 30 C 6.915769 2.347666 3.612191 4.791646 4.657708 31 C 5.583108 1.357314 4.071554 3.680218 3.650587 32 H 7.942163 6.924677 6.600333 4.689058 3.120254 33 H 6.760062 3.424426 4.751321 4.184301 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607939 6.017343 6.769713 37 H 4.429219 8.663760 11.308071 6.518872 7.163514 38 H 6.780963 10.743009 12.603885 7.916838 8.661675 39 H 7.116278 9.699077 9.699572 5.747078 7.376914 40 H 4.908823 7.322815 7.945542 3.584575 5.551995 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353758 2.558719 4.512692 5.761683 5.398398 44 H 4.128073 2.311030 6.100186 3.362675 2.074789 45 H 3.458558 3.834249 6.737499 2.732532 2.040992 46 H 4.225561 4.648897 5.545412 2.588089 5.124800 47 H 3.521801 4.385690 6.632688 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341137 0.000000 9 N 9.019407 11.061523 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746156 0.000000 11 C 2.204717 1.319584 5.592608 11.178422 2.084132 12 C 2.423553 3.593246 3.340184 9.959908 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160441 10.332970 6.692418 16 C 4.670927 6.373362 1.303110 8.881514 5.928019 17 C 5.933981 7.965194 2.304645 7.761420 7.254182 18 C 5.140753 7.267131 1.375900 6.858050 6.437803 19 C 8.085518 10.192689 6.473621 1.162818 8.901584 20 C 5.499938 7.730940 2.454549 5.391183 6.706134 21 C 6.380880 8.643405 3.723887 4.831690 7.550401 22 C 7.094437 9.343246 4.867315 3.508666 8.145978 23 C 7.033795 9.216200 5.076318 2.592560 7.976330 24 C 6.240046 8.360828 4.238350 3.511626 7.175068 25 C 5.423022 7.579008 2.857529 4.834713 6.499632 26 C 3.993675 4.247011 4.401534 11.272722 4.574372 27 C 4.330986 4.251175 5.169165 11.432375 4.625692 28 C 5.405792 4.795030 6.524594 12.744366 5.455645 29 C 6.107704 5.300733 7.194160 13.836081 6.161866 30 C 5.873901 5.293119 6.667717 13.713275 6.122769 31 C 4.886858 4.789388 5.334115 12.496519 5.381590 32 H 2.099530 2.149401 6.262754 9.416411 1.081321 33 H 3.232166 2.148167 6.087729 12.132045 3.144527 34 H 3.170842 4.892417 1.907554 8.095984 4.262599 35 H 5.080704 6.104592 3.318464 10.928645 6.122772 36 H 6.794669 8.857571 3.347899 7.720114 8.104403 37 H 6.739628 8.973714 4.064445 5.637740 7.944522 38 H 7.913293 10.150580 5.828675 3.485938 8.936276 39 H 6.520230 8.504346 4.881306 3.491963 7.321213 40 H 5.048253 7.074788 2.508214 5.652096 6.090907 41 H 4.104024 4.282646 4.916500 10.620906 4.393503 42 H 7.047710 6.010599 8.270986 14.835606 6.974875 43 H 6.678196 5.999546 7.427547 14.627643 6.913147 44 H 3.256402 3.979086 4.063080 10.900258 4.124872 45 H 2.506532 4.195760 2.736949 9.142494 3.746152 46 H 5.570232 6.812845 2.964522 9.588529 6.541281 47 H 6.602706 7.828142 3.475390 10.541110 7.667525 48 H 6.034198 6.809735 4.161733 11.278825 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803919 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506309 1.501619 2.481513 17 C 7.150907 4.730105 4.783758 3.914677 4.694584 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220992 8.882944 8.861720 8.894293 9.233815 20 C 7.277389 5.294020 5.231028 4.918121 5.468144 21 C 8.253113 6.317511 6.466842 6.131351 6.768055 22 C 9.116550 7.394212 7.528691 7.325895 7.875922 23 C 9.111722 7.595079 7.563941 7.518568 7.907957 24 C 8.235263 6.768306 6.540712 6.572197 6.834935 25 C 7.275230 5.577265 5.290900 5.211971 5.527421 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686672 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072188 5.684359 5.842802 4.953398 5.700134 37 H 8.499246 6.460297 6.755597 6.299391 7.056413 38 H 9.950473 8.249549 8.489066 8.260851 8.862826 39 H 8.485660 7.238711 6.889349 7.048744 7.169158 40 H 6.736953 5.109246 4.582947 4.582318 4.738395 41 H 3.799905 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709603 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709692 7.846658 6.941188 8.667656 6.993582 33 H 5.682927 7.575824 7.146219 11.145534 7.982341 34 H 2.442894 4.162622 3.138764 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553259 9.826389 44 H 3.375471 5.095157 4.964195 9.807999 6.071031 45 H 2.547185 3.860302 3.476798 8.050762 4.410006 46 H 2.756531 4.804552 4.176145 8.526397 5.058110 47 H 2.705172 4.535831 4.423704 9.433457 5.598740 48 H 3.435112 5.728532 5.400643 10.196896 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640953 9.537852 9.292108 8.082243 7.010789 28 C 10.027330 10.922809 10.652763 9.422823 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337209 30 C 10.268327 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742240 8.164427 7.888661 7.145735 6.668359 33 H 8.991490 9.939577 9.986747 9.087200 8.046020 34 H 5.048920 5.935822 5.782127 4.674044 3.489224 35 H 6.796921 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973122 8.595522 7.334657 6.366738 42 H 11.866054 12.850360 12.678666 11.483593 10.378627 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016458 8.170904 8.492074 7.731294 6.503095 45 H 5.328543 6.429540 6.742460 6.043584 4.859874 46 H 6.422616 7.401000 7.263601 6.095659 4.868624 47 H 6.813669 7.961523 8.092950 7.108723 5.797771 48 H 7.822465 8.915003 8.895408 7.770300 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260274 7.057571 7.125564 33 H 3.000169 3.427941 3.797854 3.820754 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192567 37 H 8.274266 9.082179 10.454844 11.099900 10.456302 38 H 9.984005 10.556229 11.941826 12.773666 12.313375 39 H 8.093598 8.125629 9.411448 10.547158 10.529594 40 H 5.852827 6.089154 7.434671 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888535 4.860070 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645584 8.506115 5.201010 5.216192 37 H 9.076261 8.204531 9.175982 5.577205 6.812323 38 H 10.968138 8.909830 10.780416 6.957715 8.937252 39 H 9.388495 7.201460 9.357859 4.970933 8.063245 40 H 7.082240 6.331592 7.461515 2.719882 5.603262 41 H 3.370755 5.081252 3.987914 3.169896 4.529553 42 H 3.392128 7.823577 4.583127 6.932386 6.068623 43 H 2.137027 7.935688 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046176 46 H 4.263643 7.273945 6.122482 2.643129 3.063190 47 H 4.440395 8.506653 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195430 8.745233 10.012470 7.276037 5.403239 42 H 11.085208 12.184462 13.844615 11.523562 9.463383 43 H 9.702903 11.103595 13.066252 11.494730 9.198121 44 H 5.982653 7.017728 8.972869 8.257042 6.076001 45 H 4.760352 5.417557 7.242142 6.630634 4.570554 46 H 5.820730 6.868747 8.433167 6.315206 3.972631 47 H 5.435588 7.015761 8.903302 7.514027 5.114680 48 H 6.733537 8.114916 9.912836 8.025320 5.639173 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761352 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920746820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377007057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000224 -0.000003053 -0.000002111 2 9 -0.000000292 -0.000001463 -0.000000922 3 9 0.000002417 0.000002889 0.000001466 4 8 0.000000718 0.000000729 0.000000450 5 7 -0.000002174 0.000000790 0.000000969 6 7 -0.000002186 0.000001503 0.000001453 7 7 -0.000002679 0.000002181 0.000002271 8 7 0.000000380 -0.000000915 -0.000000901 9 7 -0.000000365 0.000001606 0.000001172 10 6 -0.000002511 0.000002217 0.000002389 11 6 -0.000002269 0.000001149 0.000001466 12 6 -0.000001356 -0.000000382 0.000000015 13 6 0.000000206 -0.000000025 -0.000000102 14 6 0.000000803 -0.000001233 -0.000001079 15 6 0.000002415 -0.000000982 -0.000001315 16 6 0.000000304 -0.000001581 -0.000001263 17 6 -0.000000597 -0.000002544 -0.000001763 18 6 -0.000000139 -0.000001553 -0.000001029 19 6 -0.000000400 0.000001081 0.000000754 20 6 -0.000000176 -0.000000853 -0.000000556 21 6 -0.000000969 -0.000001338 -0.000000618 22 6 -0.000000915 -0.000000731 -0.000000292 23 6 -0.000000263 0.000000421 0.000000370 24 6 0.000000504 0.000000885 0.000000631 25 6 0.000000673 0.000000219 0.000000067 26 6 0.000000681 0.000000278 0.000000024 27 6 0.000001339 0.000001433 0.000000711 28 6 0.000001748 0.000001792 0.000000925 29 6 0.000001467 0.000001129 0.000000414 30 6 0.000000731 0.000000018 -0.000000164 31 6 0.000000369 -0.000000410 -0.000000278 32 1 -0.000002975 0.000002979 0.000002870 33 1 -0.000002071 0.000000901 0.000001149 34 1 0.000000581 0.000000479 0.000000197 35 1 0.000000446 -0.000001894 -0.000001470 36 1 -0.000000914 -0.000003310 -0.000002122 37 1 -0.000001637 -0.000002137 -0.000001123 38 1 -0.000001670 -0.000001036 -0.000000364 39 1 0.000001096 0.000001740 0.000000968 40 1 0.000001180 0.000000608 0.000000123 41 1 0.000001615 0.000002016 0.000001022 42 1 0.000001743 0.000001466 0.000000605 43 1 0.000000454 -0.000000546 -0.000000519 44 1 -0.000001784 -0.000000941 -0.000000282 45 1 -0.000001738 -0.000000700 -0.000000070 46 1 0.000002798 -0.000000312 -0.000000921 47 1 0.000002845 -0.000001789 -0.000001984 48 1 0.000002791 -0.000000780 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000049 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= -5.87D-11 DEPred=-9.72D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.08066767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.354842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978905 7 7 0 2.756052 12.416625 4.498238 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289741 11.927144 10 6 0 3.051714 11.639111 5.571744 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760526 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433761 10.050954 22 6 0 0.860687 5.874085 10.893467 23 6 0 2.039614 5.337483 10.355798 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663302 6.073733 33 1 0 0.888011 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983345 6.870294 10.480069 38 1 0 0.701974 5.856555 11.966864 39 1 0 3.172401 4.956726 8.560380 40 1 0 1.461710 5.952118 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480894 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497204 2.810640 0.000000 6 N 5.873950 5.190202 6.102732 3.050004 1.348857 7 N 7.592642 5.337451 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066378 8.946687 10.038223 10 C 7.160599 5.850444 5.962850 3.965367 2.078519 11 C 6.566310 4.031936 4.998054 3.704674 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807809 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039719 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876090 24 C 6.290489 9.251951 9.856551 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422028 6.025526 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621154 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600362 4.689058 3.120255 33 H 6.760045 3.424441 4.751303 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769683 37 H 4.429222 8.663765 11.308062 6.518863 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699085 9.699569 5.747086 7.376951 40 H 4.908822 7.322819 7.945541 3.584585 5.552024 41 H 6.564430 4.515917 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128053 2.311026 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385689 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019437 11.061543 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746180 0.000000 11 C 2.204717 1.319584 5.592612 11.178444 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304646 7.761420 7.254147 18 C 5.140740 7.267119 1.375900 6.858050 6.437787 19 C 8.085544 10.192706 6.473620 1.162818 8.901604 20 C 5.499938 7.730936 2.454549 5.391183 6.706129 21 C 6.380870 8.643394 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033815 9.216211 5.076317 2.592560 7.976343 24 C 6.240080 8.360847 4.238349 3.511625 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993686 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795040 6.524592 12.744363 5.455666 29 C 6.107723 5.300750 7.194159 13.836081 6.161888 30 C 5.873916 5.293138 6.667717 13.713279 6.122789 31 C 4.886869 4.789401 5.334115 12.496525 5.381605 32 H 2.099530 2.149402 6.262753 9.416435 1.081321 33 H 3.232165 2.148167 6.087734 12.132066 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262598 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794627 8.857536 3.347899 7.720115 8.104359 37 H 6.739603 8.973693 4.064447 5.637740 7.944493 38 H 7.913287 10.150573 5.828676 3.485938 8.936263 39 H 6.520279 8.504377 4.881304 3.491962 7.321255 40 H 5.048291 7.074809 2.508211 5.652096 6.090937 41 H 4.104040 4.282642 4.916498 10.620900 4.393513 42 H 7.047730 6.010619 8.270984 14.835605 6.974900 43 H 6.678210 5.999568 7.427547 14.627649 6.913168 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570234 6.812839 2.964506 9.588498 6.541280 47 H 6.602706 7.828140 3.475377 10.541081 7.667524 48 H 6.034203 6.809735 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221011 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253111 6.317520 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111736 7.595102 7.563946 7.518566 7.907937 24 C 8.235283 6.768333 6.540720 6.572193 6.834911 25 C 7.275245 5.577288 5.290907 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499236 6.460299 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489067 8.260851 8.862815 39 H 8.485689 7.238743 6.889359 7.048739 7.169129 40 H 6.736972 5.109272 4.582956 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846618 6.941169 8.667675 6.993572 33 H 5.682926 7.575812 7.146218 11.145552 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756530 4.804557 4.176136 8.526367 5.058092 47 H 2.705174 4.535844 4.423699 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010789 28 C 10.027324 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367646 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742218 8.164415 7.888671 7.145762 6.668377 33 H 8.991494 9.939586 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595517 7.334655 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016475 8.170926 8.492102 7.731324 6.503120 45 H 5.328556 6.429560 6.742492 6.043620 4.859906 46 H 6.422600 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092926 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260300 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093603 8.125631 9.411447 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506098 5.201001 5.216192 37 H 9.076262 8.204492 9.175981 5.577197 6.812329 38 H 10.968142 8.909809 10.780423 6.957710 8.937257 39 H 9.388501 7.201508 9.357881 4.970941 8.063243 40 H 7.082242 6.331624 7.461529 2.719893 5.603258 41 H 3.370755 5.081268 3.987893 3.169895 4.529553 42 H 3.392128 7.823608 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046170 46 H 4.263643 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087822 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403242 42 H 11.085202 12.184460 13.844613 11.523562 9.463381 43 H 9.702895 11.103598 13.066257 11.494734 9.198121 44 H 5.982640 7.017740 8.972890 8.257076 6.076027 45 H 4.760326 5.417559 7.242160 6.630677 4.570588 46 H 5.820738 6.868738 8.433148 6.315170 3.972598 47 H 5.435605 7.015762 8.903291 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200210 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921760438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378020637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000432 -0.000003027 -0.000002079 2 9 -0.000000332 -0.000001432 -0.000000985 3 9 0.000002403 0.000002886 0.000001490 4 8 0.000000712 0.000000868 0.000000331 5 7 -0.000001794 0.000000636 0.000001041 6 7 -0.000002273 0.000001194 0.000001628 7 7 -0.000002744 0.000002263 0.000002238 8 7 0.000000376 -0.000001026 -0.000000428 9 7 -0.000000231 0.000001511 0.000001307 10 6 -0.000002875 0.000002267 0.000002158 11 6 -0.000002114 0.000001368 0.000001386 12 6 -0.000001368 -0.000000322 0.000000166 13 6 0.000000250 -0.000000174 -0.000000082 14 6 0.000000875 -0.000001210 -0.000001145 15 6 0.000002419 -0.000001021 -0.000001308 16 6 0.000000445 -0.000001662 -0.000001199 17 6 -0.000000353 -0.000002793 -0.000001786 18 6 -0.000000099 -0.000001424 -0.000001159 19 6 -0.000000408 0.000001146 0.000000729 20 6 -0.000000241 -0.000000829 -0.000000536 21 6 -0.000001020 -0.000001279 -0.000000835 22 6 -0.000001125 -0.000000654 -0.000000204 23 6 -0.000000190 0.000000363 0.000000406 24 6 0.000000559 0.000000880 0.000000429 25 6 0.000000426 0.000000315 0.000000053 26 6 0.000000597 0.000000378 0.000000148 27 6 0.000001514 0.000001390 0.000000602 28 6 0.000001750 0.000001869 0.000000727 29 6 0.000001364 0.000001138 0.000000536 30 6 0.000000806 -0.000000005 -0.000000179 31 6 0.000000314 -0.000000237 -0.000000522 32 1 -0.000003023 0.000002924 0.000002837 33 1 -0.000002093 0.000000871 0.000001139 34 1 0.000000448 0.000000485 0.000000257 35 1 0.000000441 -0.000001851 -0.000001465 36 1 -0.000000909 -0.000003284 -0.000002187 37 1 -0.000001590 -0.000002170 -0.000001141 38 1 -0.000001667 -0.000001046 -0.000000314 39 1 0.000001143 0.000001742 0.000000960 40 1 0.000001207 0.000000608 0.000000190 41 1 0.000001648 0.000001940 0.000001045 42 1 0.000001745 0.000001446 0.000000647 43 1 0.000000517 -0.000000576 -0.000000492 44 1 -0.000001774 -0.000000975 -0.000000252 45 1 -0.000001714 -0.000000668 -0.000000024 46 1 0.000002813 -0.000000303 -0.000000897 47 1 0.000002823 -0.000001777 -0.000001970 48 1 0.000002773 -0.000000743 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001413 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 0.000000061 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= 5.28D-11 DEPred=-8.35D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.07766441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.595165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996307 7.972869 6.691878 2 9 0 -2.042495 10.785563 2.824379 3 9 0 2.437550 9.519136 0.032415 4 8 0 1.047521 8.397412 4.476810 5 7 0 1.088622 11.135368 5.110540 6 7 0 2.078656 10.843435 5.978885 7 7 0 2.756060 12.416614 4.498229 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815707 4.289789 11.927165 10 6 0 3.051736 11.639086 5.571720 11 6 0 1.512236 12.064735 4.232926 12 6 0 -0.149018 10.399690 5.133800 13 6 0 -0.089733 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367160 7.088612 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294457 8.052823 18 6 0 -0.885719 7.039705 7.759744 19 6 0 3.020134 4.760563 11.221770 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086662 6.433752 10.050953 22 6 0 0.860677 5.874089 10.893471 23 6 0 2.039616 5.337506 10.355809 24 6 0 2.257467 5.370853 8.971711 25 6 0 1.301103 5.929659 8.137436 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343376 2.014957 28 6 0 1.327445 9.829059 0.722526 29 6 0 0.361939 10.624962 0.121480 30 6 0 -0.782142 10.938191 0.849600 31 6 0 -0.919447 10.450148 2.139863 32 1 0 4.009176 11.663268 6.073696 33 1 0 0.888004 12.447580 3.438026 34 1 0 0.883795 7.976140 5.342360 35 1 0 -2.247597 8.940690 4.114308 36 1 0 -2.738623 7.099947 8.970152 37 1 0 -0.983368 6.870271 10.480062 38 1 0 0.701957 5.856554 11.966867 39 1 0 3.172422 4.956772 8.560398 40 1 0 1.461726 5.952140 7.064907 41 1 0 1.964084 8.734165 2.460240 42 1 0 0.507698 10.988534 -0.889976 43 1 0 -1.569448 11.556211 0.430769 44 1 0 -0.968699 11.062309 4.851996 45 1 0 -0.299183 10.072544 6.164130 46 1 0 -0.480913 6.483537 3.640642 47 1 0 -2.257157 6.472975 3.592354 48 1 0 -1.339881 7.401359 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733052 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402654 3.892658 5.497196 2.810642 0.000000 6 N 5.873990 5.190197 6.102710 3.049999 1.348857 7 N 7.592674 5.337437 5.332946 4.367328 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347557 12.624354 13.066386 8.946687 10.038193 10 C 7.160637 5.850434 5.962827 3.965370 2.078518 11 C 6.566337 4.031923 4.998057 3.704686 1.346617 12 C 4.052668 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745284 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234385 17 C 1.716066 6.288845 9.528511 4.955546 5.850761 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173130 7.912797 9.039691 20 C 3.981365 7.578748 9.445948 4.705145 5.949931 21 C 4.703009 8.659498 10.782502 6.017757 6.920561 22 C 6.077382 9.882369 11.564404 6.897507 7.821465 23 C 6.762399 10.152212 11.145261 6.701485 7.876068 24 C 6.290490 9.251943 9.856556 5.552312 7.035942 25 C 4.973135 7.936500 8.936846 4.422023 6.025501 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422954 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584555 29 C 7.841017 3.621154 2.353497 4.939728 5.067475 30 C 6.915770 2.347666 3.612191 4.791647 4.657708 31 C 5.583108 1.357314 4.071554 3.680219 3.650587 32 H 7.942165 6.924677 6.600332 4.689058 3.120254 33 H 6.760064 3.424425 4.751322 4.184301 2.135286 34 H 4.108090 4.774543 5.743736 0.976449 3.174337 35 H 2.853263 2.260429 6.240758 3.359221 4.115756 36 H 2.453349 7.199922 10.607939 6.017343 6.769714 37 H 4.429219 8.663760 11.308072 6.518873 7.163516 38 H 6.780963 10.743009 12.603886 7.916839 8.661675 39 H 7.116278 9.699076 9.699572 5.747077 7.376910 40 H 4.908823 7.322815 7.945542 3.584573 5.551992 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353759 2.558719 4.512692 5.761683 5.398398 44 H 4.128075 2.311030 6.100187 3.362675 2.074789 45 H 3.458559 3.834249 6.737499 2.732532 2.040992 46 H 4.225560 4.648898 5.545411 2.588089 5.124800 47 H 3.521800 4.385690 6.632687 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019404 11.061520 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746153 0.000000 11 C 2.204717 1.319584 5.592608 11.178420 2.084132 12 C 2.423553 3.593246 3.340183 9.959906 3.460160 13 C 3.273615 4.331232 2.941161 9.944811 4.230186 14 C 4.587164 5.834327 2.469416 10.024803 5.678486 15 C 5.694831 6.820099 3.160442 10.332972 6.692417 16 C 4.670927 6.373362 1.303110 8.881513 5.928019 17 C 5.933982 7.965195 2.304645 7.761419 7.254183 18 C 5.140753 7.267131 1.375899 6.858049 6.437803 19 C 8.085515 10.192687 6.473621 1.162818 8.901581 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380881 8.643405 3.723887 4.831690 7.550402 22 C 7.094436 9.343246 4.867314 3.508665 8.145978 23 C 7.033793 9.216199 5.076317 2.592560 7.976328 24 C 6.240043 8.360825 4.238350 3.511626 7.175064 25 C 5.423018 7.579006 2.857529 4.834713 6.499629 26 C 3.993674 4.247010 4.401534 11.272722 4.574371 27 C 4.330986 4.251174 5.169165 11.432375 4.625691 28 C 5.405792 4.795030 6.524595 12.744367 5.455645 29 C 6.107704 5.300733 7.194160 13.836081 6.161865 30 C 5.873901 5.293119 6.667718 13.713275 6.122769 31 C 4.886858 4.789387 5.334115 12.496518 5.381590 32 H 2.099530 2.149401 6.262753 9.416407 1.081321 33 H 3.232166 2.148167 6.087728 12.132043 3.144527 34 H 3.170841 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104591 3.318464 10.928644 6.122771 36 H 6.794671 8.857572 3.347899 7.720113 8.104405 37 H 6.739630 8.973716 4.064445 5.637740 7.944525 38 H 7.913294 10.150581 5.828675 3.485938 8.936277 39 H 6.520225 8.504341 4.881305 3.491963 7.321208 40 H 5.048248 7.074784 2.508214 5.652096 6.090903 41 H 4.104023 4.282646 4.916500 10.620906 4.393502 42 H 7.047710 6.010599 8.270986 14.835606 6.974874 43 H 6.678196 5.999545 7.427547 14.627642 6.913146 44 H 3.256402 3.979086 4.063079 10.900256 4.124872 45 H 2.506533 4.195760 2.736949 9.142491 3.746153 46 H 5.570231 6.812845 2.964523 9.588531 6.541281 47 H 6.602706 7.828142 3.475391 10.541112 7.667525 48 H 6.034197 6.809734 4.161734 11.278826 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506310 1.501619 2.481513 17 C 7.150908 4.730106 4.783758 3.914677 4.694583 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220989 8.882942 8.861720 8.894293 9.233817 20 C 7.277389 5.294019 5.231028 4.918121 5.468145 21 C 8.253113 6.317511 6.466842 6.131351 6.768055 22 C 9.116550 7.394211 7.528691 7.325895 7.875923 23 C 9.111720 7.595078 7.563941 7.518568 7.907958 24 C 8.235260 6.768303 6.540711 6.572198 6.834937 25 C 7.275228 5.577263 5.290900 5.211971 5.527423 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240303 4.364080 3.843955 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072189 5.684360 5.842803 4.953398 5.700133 37 H 8.499247 6.460298 6.755597 6.299391 7.056413 38 H 9.950473 8.249549 8.489066 8.260851 8.862827 39 H 8.485657 7.238708 6.889348 7.048744 7.169160 40 H 6.736949 5.109243 4.582946 4.582318 4.738397 41 H 3.799905 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920546 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536005 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481339 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709604 29 C 6.577333 8.975926 8.529584 12.832522 9.505162 30 C 5.863234 8.196124 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709692 7.846659 6.941188 8.667653 6.993581 33 H 5.682927 7.575825 7.146219 11.145531 7.982340 34 H 2.442894 4.162622 3.138764 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748475 2.727339 4.585741 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553258 9.826389 44 H 3.375471 5.095157 4.964194 9.807997 6.071030 45 H 2.547185 3.860303 3.476798 8.050760 4.410005 46 H 2.756531 4.804552 4.176145 8.526399 5.058111 47 H 2.705172 4.535831 4.423704 9.433458 5.598741 48 H 3.435112 5.728532 5.400644 10.196897 6.507687 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864568 6.662475 27 C 8.640954 9.537853 9.292108 8.082243 7.010789 28 C 10.027330 10.922810 10.652764 9.422823 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742241 8.164427 7.888658 7.145731 6.668355 33 H 8.991490 9.939576 9.986745 9.087197 8.046018 34 H 5.048920 5.935822 5.782127 4.674044 3.489224 35 H 6.796921 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278050 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973122 8.595523 7.334657 6.366738 42 H 11.866054 12.850361 12.678667 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016458 8.170903 8.492072 7.731292 6.503093 45 H 5.328543 6.429539 6.742459 6.043581 4.859872 46 H 6.422616 7.401001 7.263603 6.095662 4.868626 47 H 6.813669 7.961523 8.092952 7.108726 5.797773 48 H 7.822465 8.915004 8.895409 7.770301 6.493779 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460615 6.260273 7.057570 7.125563 33 H 3.000169 3.427941 3.797855 3.820754 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591887 10.016896 9.192567 37 H 8.274266 9.082180 10.454845 11.099900 10.456302 38 H 9.984005 10.556230 11.941827 12.773666 12.313375 39 H 8.093597 8.125629 9.411448 10.547158 10.529594 40 H 5.852827 6.089154 7.434671 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888535 4.860070 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645585 8.506116 5.201010 5.216192 37 H 9.076261 8.204534 9.175983 5.577206 6.812322 38 H 10.968139 8.909832 10.780416 6.957716 8.937251 39 H 9.388494 7.201454 9.357855 4.970932 8.063245 40 H 7.082239 6.331587 7.461512 2.719880 5.603262 41 H 3.370755 5.081251 3.987915 3.169896 4.529553 42 H 3.392128 7.823576 4.583127 6.932386 6.068623 43 H 2.137027 7.935687 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046176 46 H 4.263643 7.273944 6.122482 2.643130 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745234 10.012471 7.276036 5.403238 42 H 11.085208 12.184463 13.844616 11.523562 9.463382 43 H 9.702903 11.103595 13.066252 11.494729 9.198121 44 H 5.982654 7.017729 8.972869 8.257040 6.075999 45 H 4.760353 5.417558 7.242142 6.630631 4.570550 46 H 5.820729 6.868747 8.433168 6.315208 3.972634 47 H 5.435587 7.015761 8.903303 7.514030 5.114683 48 H 6.733537 8.114916 9.912837 8.025323 5.639175 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761351 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921175482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377435713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 613. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000003058 -0.000002126 2 9 -0.000000314 -0.000001457 -0.000000914 3 9 0.000002420 0.000002892 0.000001458 4 8 0.000000680 0.000000722 0.000000468 5 7 -0.000002239 0.000000762 0.000000975 6 7 -0.000002188 0.000001520 0.000001429 7 7 -0.000002631 0.000002180 0.000002302 8 7 0.000000310 -0.000000858 -0.000001000 9 7 -0.000000406 0.000001628 0.000001136 10 6 -0.000002486 0.000002239 0.000002380 11 6 -0.000002290 0.000001133 0.000001473 12 6 -0.000001373 -0.000000370 0.000000021 13 6 0.000000222 0.000000000 -0.000000136 14 6 0.000000800 -0.000001233 -0.000001053 15 6 0.000002416 -0.000000992 -0.000001324 16 6 0.000000339 -0.000001583 -0.000001295 17 6 -0.000000652 -0.000002539 -0.000001731 18 6 -0.000000137 -0.000001557 -0.000001025 19 6 -0.000000256 0.000000997 0.000000882 20 6 -0.000000166 -0.000000863 -0.000000581 21 6 -0.000000982 -0.000001335 -0.000000567 22 6 -0.000000960 -0.000000712 -0.000000255 23 6 -0.000000296 0.000000438 0.000000363 24 6 0.000000506 0.000000892 0.000000553 25 6 0.000000691 0.000000212 0.000000036 26 6 0.000000754 0.000000251 -0.000000014 27 6 0.000001271 0.000001458 0.000000743 28 6 0.000001745 0.000001766 0.000000990 29 6 0.000001523 0.000001112 0.000000379 30 6 0.000000705 0.000000042 -0.000000186 31 6 0.000000430 -0.000000480 -0.000000191 32 1 -0.000002984 0.000002979 0.000002867 33 1 -0.000002072 0.000000899 0.000001148 34 1 0.000000611 0.000000484 0.000000172 35 1 0.000000456 -0.000001907 -0.000001458 36 1 -0.000000925 -0.000003316 -0.000002100 37 1 -0.000001654 -0.000002127 -0.000001114 38 1 -0.000001671 -0.000001036 -0.000000355 39 1 0.000001113 0.000001731 0.000000964 40 1 0.000001181 0.000000610 0.000000115 41 1 0.000001586 0.000002038 0.000001004 42 1 0.000001740 0.000001475 0.000000587 43 1 0.000000426 -0.000000525 -0.000000534 44 1 -0.000001759 -0.000000947 -0.000000268 45 1 -0.000001729 -0.000000682 -0.000000092 46 1 0.000002788 -0.000000307 -0.000000926 47 1 0.000002850 -0.000001791 -0.000001987 48 1 0.000002790 -0.000000787 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001412 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 0.000000057 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= -1.18D-11 DEPred=-9.60D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.79028544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.212260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437559 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843463 5.978905 7 7 0 2.756053 12.416624 4.498238 8 7 0 -0.525810 7.362374 6.471547 9 7 0 3.815700 4.289742 11.927144 10 6 0 3.051714 11.639110 5.571744 11 6 0 1.512233 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387738 8.311801 4.361174 15 6 0 -1.367144 7.088606 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760527 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433760 10.050954 22 6 0 0.860686 5.874085 10.893467 23 6 0 2.039615 5.337483 10.355799 24 6 0 2.257457 5.370825 8.971699 25 6 0 1.301096 5.929643 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722527 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663300 6.073733 33 1 0 0.888011 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.099999 8.970170 37 1 0 -0.983346 6.870292 10.480068 38 1 0 0.701973 5.856553 11.966864 39 1 0 3.172403 4.956729 8.560380 40 1 0 1.461711 5.952120 7.064899 41 1 0 1.964092 8.734176 2.460250 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556184 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480894 6.483538 3.640658 47 1 0 -2.257138 6.472964 3.592363 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497204 2.810640 0.000000 6 N 5.873950 5.190202 6.102732 3.050004 1.348857 7 N 7.592643 5.337452 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066378 8.946687 10.038223 10 C 7.160599 5.850445 5.962850 3.965367 2.078519 11 C 6.566311 4.031936 4.998054 3.704674 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807809 5.654883 2.936641 5.020582 16 C 1.737581 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039718 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876090 24 C 6.290489 9.251951 9.856551 5.552316 7.035971 25 C 4.973135 7.936505 8.936842 4.422027 6.025524 26 C 5.250407 2.378007 3.626311 2.353176 2.973481 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841011 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600362 4.689057 3.120255 33 H 6.760046 3.424442 4.751304 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429222 8.663766 11.308063 6.518863 7.163505 38 H 6.780964 10.743018 12.603876 7.916832 8.661680 39 H 7.116277 9.699084 9.699568 5.747085 7.376949 40 H 4.908822 7.322818 7.945540 3.584584 5.552022 41 H 6.564430 4.515917 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128054 2.311026 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385689 6.632685 3.925127 5.936079 48 H 4.644702 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375361 6.341137 0.000000 9 N 9.019436 11.061542 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746178 0.000000 11 C 2.204717 1.319584 5.592612 11.178443 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304645 7.761420 7.254147 18 C 5.140740 7.267119 1.375899 6.858050 6.437787 19 C 8.085543 10.192705 6.473620 1.162818 8.901602 20 C 5.499937 7.730936 2.454549 5.391183 6.706128 21 C 6.380870 8.643395 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033814 9.216210 5.076317 2.592560 7.976342 24 C 6.240078 8.360845 4.238349 3.511625 7.175092 25 C 5.423045 7.579019 2.857528 4.834713 6.499648 26 C 3.993686 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405812 4.795041 6.524592 12.744363 5.455666 29 C 6.107723 5.300751 7.194159 13.836081 6.161889 30 C 5.873916 5.293138 6.667717 13.713279 6.122790 31 C 4.886869 4.789402 5.334116 12.496525 5.381605 32 H 2.099530 2.149402 6.262752 9.416433 1.081321 33 H 3.232165 2.148167 6.087734 12.132065 3.144527 34 H 3.170848 4.892411 1.907554 8.095985 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122773 36 H 6.794627 8.857537 3.347899 7.720115 8.104360 37 H 6.739604 8.973695 4.064447 5.637740 7.944494 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520276 8.504374 4.881304 3.491962 7.321252 40 H 5.048288 7.074806 2.508211 5.652096 6.090934 41 H 4.104040 4.282642 4.916498 10.620900 4.393513 42 H 7.047731 6.010619 8.270984 14.835605 6.974900 43 H 6.678211 5.999568 7.427547 14.627649 6.913168 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736965 9.142530 3.746151 46 H 5.570234 6.812839 2.964506 9.588498 6.541280 47 H 6.602706 7.828140 3.475377 10.541081 7.667524 48 H 6.034203 6.809735 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150887 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221010 8.882969 8.861726 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116555 7.394227 7.528693 7.325894 7.875909 23 C 9.111736 7.595102 7.563946 7.518566 7.907938 24 C 8.235282 6.768332 6.540719 6.572193 6.834912 25 C 7.275244 5.577287 5.290906 5.211967 5.527401 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165971 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499238 6.460300 6.755595 6.299393 7.056410 38 H 9.950476 8.249562 8.489067 8.260851 8.862815 39 H 8.485687 7.238742 6.889359 7.048739 7.169130 40 H 6.736970 5.109271 4.582955 4.582312 4.738370 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191295 6.119748 43 H 4.920563 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846618 6.941168 8.667674 6.993571 33 H 5.682926 7.575812 7.146218 11.145551 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095149 4.964203 9.808031 6.071049 45 H 2.547179 3.860281 3.476801 8.050797 4.410024 46 H 2.756530 4.804557 4.176136 8.526367 5.058093 47 H 2.705174 4.535844 4.423699 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027325 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783688 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305495 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831768 32 H 7.742218 8.164415 7.888670 7.145759 6.668374 33 H 8.991494 9.939586 9.986761 9.087216 8.046031 34 H 5.048914 5.935818 5.782127 4.674048 3.489228 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334654 6.366736 42 H 11.866051 12.850359 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016476 8.170927 8.492102 7.731323 6.503120 45 H 5.328557 6.429561 6.742491 6.043620 4.859905 46 H 6.422601 7.400980 7.263574 6.095629 4.868597 47 H 6.813660 7.961508 8.092927 7.108695 5.797746 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260300 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820751 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192560 37 H 8.274264 9.082173 10.454839 11.099898 10.456303 38 H 9.984005 10.556224 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666548 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645534 8.506099 5.201001 5.216192 37 H 9.076262 8.204494 9.175983 5.577197 6.812329 38 H 10.968142 8.909810 10.780424 6.957710 8.937257 39 H 9.388500 7.201504 9.357879 4.970940 8.063243 40 H 7.082241 6.331621 7.461527 2.719892 5.603258 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823608 4.583125 6.932386 6.068620 43 H 2.137027 7.935712 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593531 3.805505 2.543563 3.046170 46 H 4.263642 7.273944 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753648 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012460 7.276036 5.403241 42 H 11.085202 12.184460 13.844614 11.523561 9.463380 43 H 9.702895 11.103598 13.066258 11.494733 9.198121 44 H 5.982641 7.017741 8.972891 8.257075 6.076026 45 H 4.760326 5.417561 7.242161 6.630675 4.570587 46 H 5.820738 6.868738 8.433148 6.315171 3.972599 47 H 5.435605 7.015761 8.903290 7.513992 5.114648 48 H 6.733546 8.114913 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526569 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563345 5.200210 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921775161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378035368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000260 -0.000003067 -0.000002091 2 9 -0.000000255 -0.000001456 -0.000001028 3 9 0.000002457 0.000002871 0.000001456 4 8 0.000000714 0.000000895 0.000000317 5 7 -0.000001669 0.000000677 0.000001021 6 7 -0.000002365 0.000001188 0.000001599 7 7 -0.000002741 0.000002326 0.000002155 8 7 0.000000450 -0.000000974 -0.000000653 9 7 -0.000000307 0.000001556 0.000001239 10 6 -0.000002879 0.000002215 0.000002221 11 6 -0.000002224 0.000001306 0.000001421 12 6 -0.000001350 -0.000000290 0.000000172 13 6 0.000000196 -0.000000176 -0.000000110 14 6 0.000000851 -0.000001202 -0.000001069 15 6 0.000002395 -0.000001006 -0.000001306 16 6 0.000000280 -0.000001610 -0.000001253 17 6 -0.000000493 -0.000002746 -0.000001836 18 6 -0.000000184 -0.000001465 -0.000000938 19 6 -0.000000163 0.000001002 0.000000942 20 6 -0.000000233 -0.000000825 -0.000000510 21 6 -0.000001037 -0.000001278 -0.000000767 22 6 -0.000001202 -0.000000617 -0.000000197 23 6 -0.000000293 0.000000422 0.000000318 24 6 0.000000595 0.000000867 0.000000382 25 6 0.000000481 0.000000293 0.000000025 26 6 0.000000545 0.000000426 0.000000127 27 6 0.000001482 0.000001387 0.000000649 28 6 0.000001760 0.000001867 0.000000718 29 6 0.000001304 0.000001175 0.000000528 30 6 0.000000771 -0.000000023 -0.000000096 31 6 0.000000303 -0.000000226 -0.000000528 32 1 -0.000002983 0.000002930 0.000002851 33 1 -0.000002065 0.000000869 0.000001154 34 1 0.000000453 0.000000470 0.000000286 35 1 0.000000489 -0.000001884 -0.000001457 36 1 -0.000000893 -0.000003290 -0.000002175 37 1 -0.000001596 -0.000002166 -0.000001149 38 1 -0.000001659 -0.000001051 -0.000000289 39 1 0.000001171 0.000001728 0.000000956 40 1 0.000001209 0.000000614 0.000000128 41 1 0.000001679 0.000001923 0.000001047 42 1 0.000001754 0.000001446 0.000000634 43 1 0.000000542 -0.000000590 -0.000000490 44 1 -0.000001751 -0.000001002 -0.000000241 45 1 -0.000001713 -0.000000668 -0.000000030 46 1 0.000002821 -0.000000316 -0.000000900 47 1 0.000002839 -0.000001774 -0.000001976 48 1 0.000002775 -0.000000751 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000060 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= -6.82D-11 DEPred=-9.21D-12 R= 7.40D+00 Trust test= 7.40D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.06583767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.502824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996307 7.972869 6.691878 2 9 0 -2.042495 10.785563 2.824379 3 9 0 2.437550 9.519136 0.032415 4 8 0 1.047521 8.397412 4.476810 5 7 0 1.088622 11.135368 5.110540 6 7 0 2.078656 10.843434 5.978884 7 7 0 2.756060 12.416614 4.498228 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815707 4.289790 11.927165 10 6 0 3.051736 11.639086 5.571720 11 6 0 1.512236 12.064735 4.232926 12 6 0 -0.149018 10.399690 5.133800 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387742 8.311801 4.361173 15 6 0 -1.367160 7.088612 3.437478 16 6 0 -1.515320 7.866020 5.789411 17 6 0 -2.201027 7.294457 8.052823 18 6 0 -0.885720 7.039705 7.759744 19 6 0 3.020134 4.760564 11.221770 20 6 0 0.115650 6.462881 8.663408 21 6 0 -0.086663 6.433751 10.050953 22 6 0 0.860676 5.874088 10.893471 23 6 0 2.039616 5.337506 10.355809 24 6 0 2.257468 5.370855 8.971711 25 6 0 1.301103 5.929660 8.137436 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343375 2.014957 28 6 0 1.327446 9.829058 0.722526 29 6 0 0.361939 10.624962 0.121480 30 6 0 -0.782142 10.938191 0.849600 31 6 0 -0.919447 10.450148 2.139863 32 1 0 4.009177 11.663268 6.073695 33 1 0 0.888004 12.447580 3.438027 34 1 0 0.883795 7.976140 5.342360 35 1 0 -2.247598 8.940690 4.114308 36 1 0 -2.738624 7.099947 8.970152 37 1 0 -0.983369 6.870269 10.480062 38 1 0 0.701956 5.856552 11.966867 39 1 0 3.172423 4.956774 8.560397 40 1 0 1.461726 5.952142 7.064907 41 1 0 1.964084 8.734164 2.460240 42 1 0 0.507698 10.988534 -0.889976 43 1 0 -1.569447 11.556211 0.430769 44 1 0 -0.968699 11.062309 4.851996 45 1 0 -0.299183 10.072545 6.164130 46 1 0 -0.480913 6.483537 3.640642 47 1 0 -2.257157 6.472975 3.592354 48 1 0 -1.339881 7.401359 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733052 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402654 3.892658 5.497196 2.810642 0.000000 6 N 5.873990 5.190197 6.102710 3.049999 1.348857 7 N 7.592674 5.337437 5.332946 4.367328 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347558 12.624354 13.066386 8.946686 10.038193 10 C 7.160637 5.850434 5.962827 3.965369 2.078518 11 C 6.566337 4.031923 4.998057 3.704686 1.346617 12 C 4.052668 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745284 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234385 17 C 1.716066 6.288845 9.528511 4.955546 5.850762 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187576 11.508563 12.173129 7.912797 9.039691 20 C 3.981365 7.578748 9.445948 4.705145 5.949931 21 C 4.703009 8.659499 10.782502 6.017757 6.920562 22 C 6.077383 9.882370 11.564404 6.897507 7.821465 23 C 6.762400 10.152211 11.145261 6.701485 7.876068 24 C 6.290490 9.251942 9.856555 5.552311 7.035941 25 C 4.973135 7.936499 8.936846 4.422023 6.025500 26 C 5.250415 2.378007 3.626312 2.353176 2.973475 27 C 6.422954 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584555 29 C 7.841017 3.621154 2.353497 4.939728 5.067475 30 C 6.915770 2.347666 3.612191 4.791647 4.657708 31 C 5.583108 1.357314 4.071554 3.680218 3.650587 32 H 7.942166 6.924677 6.600331 4.689057 3.120254 33 H 6.760063 3.424425 4.751323 4.184302 2.135286 34 H 4.108090 4.774543 5.743736 0.976449 3.174338 35 H 2.853264 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607939 6.017343 6.769714 37 H 4.429219 8.663761 11.308073 6.518873 7.163517 38 H 6.780963 10.743010 12.603886 7.916839 8.661676 39 H 7.116278 9.699075 9.699570 5.747076 7.376908 40 H 4.908823 7.322814 7.945541 3.584572 5.551990 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353759 2.558719 4.512692 5.761683 5.398398 44 H 4.128075 2.311030 6.100187 3.362675 2.074789 45 H 3.458560 3.834249 6.737499 2.732531 2.040992 46 H 4.225560 4.648898 5.545411 2.588089 5.124800 47 H 3.521800 4.385691 6.632687 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019404 11.061520 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746152 0.000000 11 C 2.204717 1.319584 5.592608 11.178420 2.084132 12 C 2.423553 3.593246 3.340183 9.959906 3.460160 13 C 3.273615 4.331232 2.941161 9.944811 4.230186 14 C 4.587164 5.834327 2.469416 10.024803 5.678486 15 C 5.694830 6.820099 3.160442 10.332972 6.692417 16 C 4.670927 6.373362 1.303110 8.881514 5.928019 17 C 5.933982 7.965196 2.304645 7.761420 7.254184 18 C 5.140753 7.267131 1.375900 6.858050 6.437803 19 C 8.085515 10.192687 6.473621 1.162818 8.901580 20 C 5.499937 7.730939 2.454549 5.391183 6.706134 21 C 6.380882 8.643406 3.723887 4.831690 7.550403 22 C 7.094437 9.343246 4.867315 3.508666 8.145979 23 C 7.033793 9.216198 5.076318 2.592560 7.976327 24 C 6.240041 8.360824 4.238350 3.511626 7.175063 25 C 5.423017 7.579004 2.857529 4.834713 6.499628 26 C 3.993674 4.247010 4.401534 11.272721 4.574371 27 C 4.330985 4.251174 5.169165 11.432374 4.625691 28 C 5.405791 4.795030 6.524595 12.744366 5.455644 29 C 6.107703 5.300732 7.194160 13.836081 6.161865 30 C 5.873900 5.293118 6.667717 13.713274 6.122768 31 C 4.886858 4.789387 5.334115 12.496518 5.381590 32 H 2.099530 2.149402 6.262754 9.416407 1.081321 33 H 3.232166 2.148167 6.087728 12.132043 3.144527 34 H 3.170841 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104591 3.318464 10.928645 6.122771 36 H 6.794671 8.857573 3.347899 7.720114 8.104405 37 H 6.739632 8.973717 4.064446 5.637740 7.944527 38 H 7.913295 10.150582 5.828675 3.485938 8.936278 39 H 6.520223 8.504340 4.881305 3.491963 7.321205 40 H 5.048246 7.074782 2.508214 5.652096 6.090900 41 H 4.104023 4.282646 4.916500 10.620906 4.393502 42 H 7.047709 6.010598 8.270986 14.835606 6.974874 43 H 6.678196 5.999545 7.427547 14.627642 6.913146 44 H 3.256402 3.979086 4.063079 10.900255 4.124872 45 H 2.506533 4.195760 2.736948 9.142491 3.746153 46 H 5.570231 6.812845 2.964523 9.588531 6.541280 47 H 6.602706 7.828142 3.475391 10.541112 7.667525 48 H 6.034197 6.809734 4.161734 11.278826 6.882256 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506310 1.501619 2.481513 17 C 7.150908 4.730106 4.783758 3.914677 4.694583 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220989 8.882942 8.861720 8.894293 9.233817 20 C 7.277389 5.294019 5.231028 4.918121 5.468145 21 C 8.253114 6.317511 6.466843 6.131352 6.768055 22 C 9.116551 7.394211 7.528692 7.325895 7.875923 23 C 9.111720 7.595078 7.563940 7.518569 7.907958 24 C 8.235259 6.768303 6.540711 6.572197 6.834936 25 C 7.275227 5.577262 5.290899 5.211971 5.527423 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240303 4.364080 3.843954 4.426716 4.675320 31 C 3.591780 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072189 5.684360 5.842803 4.953398 5.700133 37 H 8.499249 6.460299 6.755598 6.299391 7.056413 38 H 9.950474 8.249550 8.489066 8.260851 8.862827 39 H 8.485655 7.238706 6.889347 7.048744 7.169160 40 H 6.736948 5.109242 4.582945 4.582318 4.738397 41 H 3.799906 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920546 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411434 3.772109 2.451730 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423831 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218085 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886763 11.780873 8.709604 29 C 6.577333 8.975927 8.529584 12.832522 9.505162 30 C 5.863234 8.196124 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573836 11.418087 7.715332 32 H 6.709692 7.846660 6.941189 8.667653 6.993581 33 H 5.682927 7.575825 7.146219 11.145531 7.982340 34 H 2.442894 4.162622 3.138764 7.033587 3.729525 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553258 9.826389 44 H 3.375471 5.095158 4.964194 9.807997 6.071030 45 H 2.547185 3.860303 3.476798 8.050760 4.410005 46 H 2.756531 4.804552 4.176145 8.526399 5.058111 47 H 2.705172 4.535831 4.423704 9.433459 5.598741 48 H 3.435112 5.728532 5.400644 10.196897 6.507687 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963622 7.864568 6.662474 27 C 8.640954 9.537853 9.292108 8.082242 7.010788 28 C 10.027331 10.922810 10.652763 9.422822 8.377762 29 C 10.787119 11.783690 11.641018 10.465432 9.337208 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911246 10.036673 10.119137 9.086592 7.831764 32 H 7.742243 8.164428 7.888658 7.145729 6.668354 33 H 8.991491 9.939577 9.986745 9.087196 8.046017 34 H 5.048921 5.935823 5.782126 4.674043 3.489223 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973122 8.595522 7.334656 6.366737 42 H 11.866054 12.850361 12.678666 11.483592 10.378626 43 H 10.999373 12.151550 12.255777 11.218361 9.964480 44 H 7.016458 8.170903 8.492072 7.731291 6.503092 45 H 5.328543 6.429539 6.742458 6.043580 4.859871 46 H 6.422616 7.401001 7.263603 6.095661 4.868626 47 H 6.813669 7.961523 8.092952 7.108726 5.797773 48 H 7.822465 8.915004 8.895409 7.770301 6.493779 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547440 5.460615 6.260273 7.057570 7.125562 33 H 3.000169 3.427941 3.797855 3.820754 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591887 10.016896 9.192567 37 H 8.274267 9.082180 10.454846 11.099901 10.456303 38 H 9.984006 10.556230 11.941828 12.773667 12.313376 39 H 8.093596 8.125627 9.411446 10.547156 10.529593 40 H 5.852825 6.089152 7.434669 8.441325 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793545 5.499664 5.265415 47 H 4.012442 4.753059 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888535 4.860070 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822154 8.645586 8.506116 5.201010 5.216192 37 H 9.076262 8.204536 9.175985 5.577207 6.812323 38 H 10.968139 8.909833 10.780417 6.957716 8.937252 39 H 9.388493 7.201451 9.357854 4.970931 8.063245 40 H 7.082238 6.331584 7.461510 2.719879 5.603261 41 H 3.370755 5.081250 3.987915 3.169896 4.529553 42 H 3.392128 7.823575 4.583127 6.932386 6.068622 43 H 2.137026 7.935687 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713969 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046176 46 H 4.263643 7.273944 6.122482 2.643129 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768074 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195430 8.745235 10.012471 7.276035 5.403237 42 H 11.085208 12.184464 13.844616 11.523560 9.463381 43 H 9.702903 11.103596 13.066253 11.494728 9.198119 44 H 5.982654 7.017730 8.972869 8.257038 6.075998 45 H 4.760353 5.417559 7.242143 6.630630 4.570549 46 H 5.820729 6.868747 8.433168 6.315208 3.972633 47 H 5.435587 7.015761 8.903303 7.514030 5.114683 48 H 6.733537 8.114916 9.912837 8.025322 5.639174 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761351 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837830 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921055794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377316019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000003033 -0.000002144 2 9 -0.000000379 -0.000001432 -0.000000887 3 9 0.000002376 0.000002908 0.000001478 4 8 0.000000666 0.000000705 0.000000491 5 7 -0.000002287 0.000000737 0.000000965 6 7 -0.000002162 0.000001534 0.000001429 7 7 -0.000002621 0.000002136 0.000002349 8 7 0.000000296 -0.000000880 -0.000000935 9 7 -0.000000386 0.000001616 0.000001152 10 6 -0.000002465 0.000002285 0.000002350 11 6 -0.000002246 0.000001151 0.000001488 12 6 -0.000001385 -0.000000385 0.000000028 13 6 0.000000259 -0.000000012 -0.000000162 14 6 0.000000811 -0.000001230 -0.000001054 15 6 0.000002436 -0.000001002 -0.000001334 16 6 0.000000383 -0.000001620 -0.000001223 17 6 -0.000000594 -0.000002548 -0.000001746 18 6 -0.000000090 -0.000001554 -0.000001076 19 6 -0.000000351 0.000001054 0.000000801 20 6 -0.000000136 -0.000000867 -0.000000626 21 6 -0.000000967 -0.000001340 -0.000000594 22 6 -0.000000893 -0.000000744 -0.000000263 23 6 -0.000000289 0.000000434 0.000000357 24 6 0.000000472 0.000000904 0.000000593 25 6 0.000000672 0.000000215 0.000000056 26 6 0.000000876 0.000000196 -0.000000039 27 6 0.000001230 0.000001487 0.000000733 28 6 0.000001751 0.000001727 0.000001072 29 6 0.000001610 0.000001082 0.000000346 30 6 0.000000683 0.000000081 -0.000000249 31 6 0.000000471 -0.000000540 -0.000000108 32 1 -0.000003017 0.000002977 0.000002853 33 1 -0.000002082 0.000000899 0.000001136 34 1 0.000000613 0.000000512 0.000000134 35 1 0.000000431 -0.000001897 -0.000001467 36 1 -0.000000935 -0.000003317 -0.000002083 37 1 -0.000001664 -0.000002122 -0.000001113 38 1 -0.000001671 -0.000001034 -0.000000366 39 1 0.000001093 0.000001738 0.000000972 40 1 0.000001171 0.000000608 0.000000159 41 1 0.000001548 0.000002069 0.000000979 42 1 0.000001732 0.000001483 0.000000579 43 1 0.000000393 -0.000000501 -0.000000551 44 1 -0.000001774 -0.000000929 -0.000000267 45 1 -0.000001729 -0.000000680 -0.000000090 46 1 0.000002772 -0.000000292 -0.000000927 47 1 0.000002842 -0.000001794 -0.000001985 48 1 0.000002789 -0.000000788 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001412 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 0.000000065 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= 1.91D-11 DEPred=-9.50D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.72258693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.107753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972911 6.691893 2 9 0 -2.042503 10.785546 2.824364 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088605 11.135386 5.110543 6 7 0 2.078627 10.843466 5.978906 7 7 0 2.756052 12.416625 4.498238 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289738 11.927142 10 6 0 3.051713 11.639112 5.571745 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149033 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201013 7.294498 8.052837 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020129 4.760524 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086649 6.433760 10.050954 22 6 0 0.860687 5.874084 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257456 5.370823 8.971698 25 6 0 1.301095 5.929642 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624945 0.121472 30 6 0 -0.782146 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009145 11.663303 6.073735 33 1 0 0.888011 12.447574 3.438008 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100005 8.970172 37 1 0 -0.983345 6.870293 10.480069 38 1 0 0.701975 5.856553 11.966864 39 1 0 3.172401 4.956726 8.560379 40 1 0 1.461710 5.952119 7.064898 41 1 0 1.964093 8.734177 2.460251 42 1 0 0.507700 10.988511 -0.889986 43 1 0 -1.569455 11.556181 0.430749 44 1 0 -0.968713 11.062318 4.851977 45 1 0 -0.299207 10.072563 6.164123 46 1 0 -0.480893 6.483537 3.640660 47 1 0 -2.257137 6.472963 3.592363 48 1 0 -1.339860 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892664 5.497204 2.810639 0.000000 6 N 5.873947 5.190203 6.102733 3.050004 1.348857 7 N 7.592640 5.337452 5.332954 4.367316 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066377 8.946687 10.038225 10 C 7.160596 5.850445 5.962851 3.965367 2.078519 11 C 6.566308 4.031937 4.998054 3.704674 1.346617 12 C 4.052639 3.011240 5.787041 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745302 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528505 4.955537 5.850735 18 C 2.542776 6.302967 8.769447 4.044552 5.262196 19 C 8.187576 11.508574 12.173121 7.912797 9.039720 20 C 3.981366 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017750 6.920562 22 C 6.077384 9.882378 11.564394 6.897502 7.821474 23 C 6.762400 10.152221 11.145253 6.701485 7.876091 24 C 6.290490 9.251951 9.856550 5.552316 7.035973 25 C 4.973135 7.936505 8.936841 4.422027 6.025526 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939727 5.067486 30 C 6.915760 2.347666 3.612191 4.791646 4.657719 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942120 6.924689 6.600364 4.689057 3.120255 33 H 6.760044 3.424443 4.751302 4.184285 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115759 36 H 2.453349 7.199912 10.607933 6.017333 6.769681 37 H 4.429222 8.663766 11.308062 6.518863 7.163505 38 H 6.780964 10.743018 12.603875 7.916831 8.661680 39 H 7.116277 9.699084 9.699567 5.747085 7.376952 40 H 4.908822 7.322818 7.945540 3.584584 5.552024 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353748 2.558719 4.512693 5.761683 5.398409 44 H 4.128051 2.311026 6.100182 3.362675 2.074789 45 H 3.458519 3.834243 6.737502 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521829 4.385688 6.632685 3.925127 5.936079 48 H 4.644704 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019439 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160428 10.332945 6.692418 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933943 7.965164 2.304646 7.761420 7.254144 18 C 5.140739 7.267118 1.375900 6.858050 6.437786 19 C 8.085546 10.192706 6.473620 1.162818 8.901604 20 C 5.499937 7.730936 2.454549 5.391183 6.706128 21 C 6.380870 8.643394 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033816 9.216212 5.076317 2.592560 7.976343 24 C 6.240081 8.360847 4.238349 3.511626 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993687 4.247017 4.401534 11.272725 4.574383 27 C 4.331004 4.251178 5.169163 11.432372 4.625708 28 C 5.405813 4.795041 6.524592 12.744362 5.455667 29 C 6.107724 5.300752 7.194158 13.836081 6.161890 30 C 5.873917 5.293139 6.667717 13.713280 6.122791 31 C 4.886870 4.789402 5.334116 12.496525 5.381606 32 H 2.099530 2.149402 6.262752 9.416435 1.081321 33 H 3.232165 2.148167 6.087735 12.132067 3.144527 34 H 3.170849 4.892410 1.907554 8.095985 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122774 36 H 6.794623 8.857533 3.347899 7.720116 8.104356 37 H 6.739603 8.973694 4.064448 5.637740 7.944493 38 H 7.913288 10.150574 5.828676 3.485938 8.936264 39 H 6.520280 8.504377 4.881304 3.491962 7.321256 40 H 5.048291 7.074808 2.508211 5.652096 6.090937 41 H 4.104040 4.282641 4.916497 10.620899 4.393514 42 H 7.047732 6.010620 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427547 14.627650 6.913169 44 H 3.256401 3.979089 4.063097 10.900293 4.124873 45 H 2.506530 4.195760 2.736967 9.142533 3.746151 46 H 5.570234 6.812839 2.964505 9.588496 6.541280 47 H 6.602706 7.828140 3.475376 10.541079 7.667524 48 H 6.034203 6.809736 4.161722 11.278798 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150884 4.730088 4.783749 3.914677 4.694591 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221012 8.882972 8.861727 8.894290 9.233792 20 C 7.277392 5.294033 5.231030 4.918119 5.468131 21 C 8.253112 6.317521 6.466842 6.131351 6.768045 22 C 9.116556 7.394228 7.528694 7.325894 7.875908 23 C 9.111737 7.595104 7.563946 7.518565 7.907936 24 C 8.235283 6.768334 6.540720 6.572193 6.834910 25 C 7.275245 5.577288 5.290906 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282796 2.642694 1.921562 2.497051 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072160 5.684338 5.842793 4.953398 5.700144 37 H 8.499237 6.460300 6.755595 6.299393 7.056410 38 H 9.950476 8.249563 8.489067 8.260851 8.862814 39 H 8.485689 7.238744 6.889359 7.048738 7.169128 40 H 6.736972 5.109273 4.582955 4.582311 4.738367 41 H 3.799894 3.793033 2.719514 3.876425 3.841878 42 H 5.330248 6.088013 5.429666 6.191295 6.119748 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934668 12.657109 9.049310 31 C 4.511314 6.823768 6.573833 11.418093 7.715333 32 H 6.709679 7.846615 6.941167 8.667676 6.993571 33 H 5.682926 7.575811 7.146218 11.145553 7.982346 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024121 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251179 9.678276 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635980 13.553265 9.826390 44 H 3.375474 5.095148 4.964204 9.808033 6.071050 45 H 2.547179 3.860278 3.476801 8.050799 4.410025 46 H 2.756530 4.804558 4.176136 8.526365 5.058091 47 H 2.705174 4.535846 4.423699 9.433428 5.598725 48 H 3.435112 5.728539 5.400638 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027324 10.922804 10.652759 9.422820 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305495 9.085036 31 C 8.911248 10.036676 10.119142 9.086597 7.831768 32 H 7.742217 8.164414 7.888671 7.145762 6.668376 33 H 8.991495 9.939587 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674049 3.489228 35 H 6.796926 8.063655 8.385673 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595516 7.334654 6.366735 42 H 11.866051 12.850358 12.678665 11.483592 10.378624 43 H 10.999376 12.151555 12.255782 11.218365 9.964483 44 H 7.016477 8.170929 8.492104 7.731325 6.503121 45 H 5.328558 6.429562 6.742494 6.043622 4.859907 46 H 6.422599 7.400978 7.263572 6.095626 4.868594 47 H 6.813659 7.961507 8.092925 7.108692 5.797743 48 H 7.822455 8.914989 8.895386 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260302 7.057601 7.125588 33 H 3.000163 3.427924 3.797840 3.820751 3.430400 34 H 3.193587 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591879 10.016889 9.192559 37 H 8.274264 9.082172 10.454839 11.099898 10.456303 38 H 9.984005 10.556223 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411446 10.547158 10.529597 40 H 5.852830 6.089155 7.434669 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443940 48 H 2.666549 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860062 0.000000 35 H 2.817954 7.099216 4.752653 3.499155 0.000000 36 H 7.822144 8.645530 8.506097 5.201000 5.216192 37 H 9.076263 8.204492 9.175983 5.577197 6.812330 38 H 10.968143 8.909809 10.780425 6.957710 8.937257 39 H 9.388500 7.201508 9.357881 4.970941 8.063243 40 H 7.082241 6.331624 7.461528 2.719892 5.603257 41 H 3.370755 5.081268 3.987891 3.169894 4.529553 42 H 3.392128 7.823610 4.583125 6.932386 6.068620 43 H 2.137027 7.935713 3.984636 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753648 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326692 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276036 5.403240 42 H 11.085201 12.184460 13.844614 11.523561 9.463380 43 H 9.702895 11.103599 13.066258 11.494733 9.198120 44 H 5.982639 7.017742 8.972893 8.257077 6.076028 45 H 4.760324 5.417561 7.242162 6.630678 4.570590 46 H 5.820738 6.868738 8.433147 6.315168 3.972596 47 H 5.435606 7.015761 8.903289 7.513989 5.114646 48 H 6.733547 8.114913 9.912824 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542298 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761354 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563345 5.200210 4.599524 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922024580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378284773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000030 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000265 -0.000003045 -0.000002115 2 9 -0.000000276 -0.000001447 -0.000001029 3 9 0.000002459 0.000002875 0.000001452 4 8 0.000000688 0.000000908 0.000000339 5 7 -0.000001655 0.000000689 0.000000995 6 7 -0.000002360 0.000001169 0.000001631 7 7 -0.000002775 0.000002300 0.000002165 8 7 0.000000375 -0.000000949 -0.000000675 9 7 -0.000000290 0.000001545 0.000001255 10 6 -0.000002887 0.000002241 0.000002201 11 6 -0.000002203 0.000001324 0.000001411 12 6 -0.000001340 -0.000000299 0.000000185 13 6 0.000000185 -0.000000196 -0.000000146 14 6 0.000000835 -0.000001185 -0.000001055 15 6 0.000002388 -0.000001013 -0.000001314 16 6 0.000000349 -0.000001638 -0.000001254 17 6 -0.000000505 -0.000002762 -0.000001798 18 6 -0.000000147 -0.000001454 -0.000000979 19 6 -0.000000300 0.000001086 0.000000823 20 6 -0.000000230 -0.000000833 -0.000000519 21 6 -0.000001029 -0.000001281 -0.000000719 22 6 -0.000001111 -0.000000662 -0.000000210 23 6 -0.000000238 0.000000387 0.000000348 24 6 0.000000591 0.000000856 0.000000479 25 6 0.000000515 0.000000274 0.000000026 26 6 0.000000580 0.000000418 0.000000118 27 6 0.000001448 0.000001407 0.000000654 28 6 0.000001770 0.000001846 0.000000755 29 6 0.000001332 0.000001168 0.000000507 30 6 0.000000735 -0.000000004 -0.000000096 31 6 0.000000346 -0.000000257 -0.000000505 32 1 -0.000002988 0.000002927 0.000002857 33 1 -0.000002061 0.000000859 0.000001156 34 1 0.000000463 0.000000469 0.000000273 35 1 0.000000499 -0.000001891 -0.000001453 36 1 -0.000000902 -0.000003290 -0.000002157 37 1 -0.000001606 -0.000002154 -0.000001151 38 1 -0.000001669 -0.000001041 -0.000000314 39 1 0.000001139 0.000001739 0.000000956 40 1 0.000001202 0.000000617 0.000000129 41 1 0.000001675 0.000001931 0.000001036 42 1 0.000001749 0.000001451 0.000000627 43 1 0.000000537 -0.000000590 -0.000000492 44 1 -0.000001757 -0.000000993 -0.000000238 45 1 -0.000001710 -0.000000661 -0.000000030 46 1 0.000002819 -0.000000316 -0.000000901 47 1 0.000002849 -0.000001768 -0.000001979 48 1 0.000002773 -0.000000755 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000052 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= 3.23D-11 DEPred=-1.11D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.99150579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-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 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.333396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691882 2 9 0 -2.042497 10.785558 2.824374 3 9 0 2.437554 9.519137 0.032418 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078649 10.843443 5.978888 7 7 0 2.756056 12.416618 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289776 11.927159 10 6 0 3.051730 11.639094 5.571724 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367156 7.088610 3.437480 16 6 0 -1.515319 7.866022 5.789412 17 6 0 -2.201023 7.294468 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020133 4.760553 11.221766 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086659 6.433754 10.050954 22 6 0 0.860679 5.874088 10.893470 23 6 0 2.039616 5.337499 10.355806 24 6 0 2.257464 5.370845 8.971708 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624959 0.121478 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009168 11.663279 6.073703 33 1 0 0.888003 12.447578 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738619 7.099964 8.970158 37 1 0 -0.983362 6.870277 10.480064 38 1 0 0.701962 5.856553 11.966867 39 1 0 3.172416 4.956759 8.560393 40 1 0 1.461721 5.952134 7.064905 41 1 0 1.964087 8.734168 2.460244 42 1 0 0.507700 10.988529 -0.889978 43 1 0 -1.569449 11.556204 0.430764 44 1 0 -0.968703 11.062311 4.851992 45 1 0 -0.299188 10.072549 6.164129 46 1 0 -0.480908 6.483537 3.640647 47 1 0 -2.257152 6.472972 3.592357 48 1 0 -1.339876 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892660 5.497197 2.810642 0.000000 6 N 5.873979 5.190198 6.102713 3.050001 1.348857 7 N 7.592665 5.337440 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624357 13.066383 8.946687 10.038202 10 C 7.160627 5.850436 5.962830 3.965370 2.078518 11 C 6.566328 4.031925 4.998054 3.704684 1.346617 12 C 4.052660 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288843 9.528510 4.955543 5.850755 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187576 11.508566 12.173127 7.912797 9.039699 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782499 6.017755 6.920562 22 C 6.077383 9.882372 11.564401 6.897506 7.821468 23 C 6.762400 10.152214 11.145259 6.701485 7.876075 24 C 6.290490 9.251945 9.856554 5.552313 7.035951 25 C 4.973135 7.936501 8.936845 4.422025 6.025508 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650588 32 H 7.942154 6.924679 6.600336 4.689058 3.120254 33 H 6.760057 3.424428 4.751317 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769705 37 H 4.429220 8.663762 11.308070 6.518870 7.163514 38 H 6.780963 10.743012 12.603883 7.916837 8.661677 39 H 7.116278 9.699078 9.699570 5.747079 7.376921 40 H 4.908823 7.322816 7.945542 3.584576 5.552001 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128067 2.311030 6.100186 3.362675 2.074789 45 H 3.458549 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385690 6.632688 3.925126 5.936079 48 H 4.644692 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019414 11.061529 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746162 0.000000 11 C 2.204717 1.319584 5.592610 11.178428 2.084132 12 C 2.423553 3.593246 3.340187 9.959914 3.460159 13 C 3.273616 4.331232 2.941162 9.944813 4.230186 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820098 3.160438 10.332965 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933973 7.965188 2.304645 7.761420 7.254175 18 C 5.140751 7.267129 1.375900 6.858050 6.437800 19 C 8.085525 10.192695 6.473621 1.162818 8.901590 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380880 8.643404 3.723888 4.831690 7.550400 22 C 7.094439 9.343247 4.867315 3.508665 8.145979 23 C 7.033801 9.216205 5.076318 2.592560 7.976335 24 C 6.240054 8.360833 4.238350 3.511626 7.175075 25 C 5.423028 7.579012 2.857529 4.834713 6.499637 26 C 3.993676 4.247011 4.401534 11.272722 4.574373 27 C 4.330988 4.251174 5.169165 11.432373 4.625693 28 C 5.405794 4.795030 6.524594 12.744365 5.455647 29 C 6.107707 5.300734 7.194160 13.836081 6.161868 30 C 5.873903 5.293121 6.667718 13.713276 6.122772 31 C 4.886860 4.789389 5.334115 12.496520 5.381592 32 H 2.099530 2.149402 6.262756 9.416418 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170844 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794660 8.857563 3.347899 7.720115 8.104393 37 H 6.739625 8.973712 4.064446 5.637740 7.944519 38 H 7.913294 10.150581 5.828676 3.485938 8.936276 39 H 6.520241 8.504353 4.881305 3.491963 7.321223 40 H 5.048261 7.074792 2.508213 5.652096 6.090914 41 H 4.104026 4.282644 4.916500 10.620904 4.393503 42 H 7.047713 6.010601 8.270986 14.835606 6.974878 43 H 6.678199 5.999548 7.427547 14.627644 6.913150 44 H 3.256402 3.979086 4.063083 10.900264 4.124872 45 H 2.506532 4.195760 2.736953 9.142501 3.746152 46 H 5.570232 6.812844 2.964518 9.588522 6.541281 47 H 6.602706 7.828141 3.475387 10.541104 7.667525 48 H 6.034199 6.809734 4.161731 11.278819 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220997 8.882949 8.861722 8.894292 9.233810 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253114 6.317513 6.466842 6.131351 6.768053 22 C 9.116553 7.394215 7.528692 7.325895 7.875919 23 C 9.111726 7.595084 7.563942 7.518568 7.907953 24 C 8.235268 6.768311 6.540714 6.572196 6.834930 25 C 7.275234 5.577269 5.290901 5.211970 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814146 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700137 37 H 8.499245 6.460299 6.755597 6.299392 7.056413 38 H 9.950475 8.249552 8.489066 8.260851 8.862824 39 H 8.485667 7.238717 6.889351 7.048743 7.169151 40 H 6.736957 5.109251 4.582949 4.582316 4.738389 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418088 7.715333 32 H 6.709690 7.846650 6.941185 8.667663 6.993582 33 H 5.682926 7.575820 7.146219 11.145538 7.982342 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808006 6.071034 45 H 2.547184 3.860296 3.476799 8.050769 4.410010 46 H 2.756531 4.804554 4.176143 8.526390 5.058106 47 H 2.705173 4.535835 4.423703 9.433451 5.598737 48 H 3.435112 5.728534 5.400643 10.196890 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640952 9.537851 9.292107 8.082242 7.010789 28 C 10.027329 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742238 8.164428 7.888665 7.145742 6.668364 33 H 8.991492 9.939580 9.986751 9.087204 8.046022 34 H 5.048919 5.935821 5.782127 4.674045 3.489225 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973120 8.595521 7.334656 6.366737 42 H 11.866054 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964481 44 H 7.016462 8.170909 8.492079 7.731299 6.503099 45 H 5.328546 6.429544 6.742467 6.043591 4.859880 46 H 6.422612 7.400995 7.263595 6.095652 4.868618 47 H 6.813667 7.961519 8.092945 7.108717 5.797765 48 H 7.822463 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460618 6.260277 7.057574 7.125567 33 H 3.000167 3.427936 3.797850 3.820752 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274266 9.082178 10.454844 11.099900 10.456303 38 H 9.984005 10.556228 11.941826 12.773666 12.313376 39 H 8.093598 8.125629 9.411447 10.547158 10.529595 40 H 5.852827 6.089154 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888537 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822151 8.645573 8.506110 5.201007 5.216192 37 H 9.076262 8.204526 9.175983 5.577204 6.812325 38 H 10.968140 8.909829 10.780419 6.957714 8.937253 39 H 9.388496 7.201471 9.357863 4.970934 8.063245 40 H 7.082240 6.331599 7.461517 2.719883 5.603260 41 H 3.370755 5.081253 3.987909 3.169896 4.529554 42 H 3.392128 7.823581 4.583125 6.932386 6.068623 43 H 2.137027 7.935691 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593532 3.805502 2.543554 3.046175 46 H 4.263643 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768076 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745231 10.012468 7.276036 5.403239 42 H 11.085206 12.184463 13.844615 11.523561 9.463382 43 H 9.702901 11.103596 13.066254 11.494730 9.198121 44 H 5.982648 7.017731 8.972874 8.257049 6.076006 45 H 4.760345 5.417559 7.242147 6.630642 4.570560 46 H 5.820732 6.868745 8.433163 6.315198 3.972624 47 H 5.435593 7.015762 8.903300 7.514019 5.114673 48 H 6.733540 8.114916 9.912834 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921316318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377576506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000296 -0.000003044 -0.000002105 2 9 -0.000000348 -0.000001442 -0.000000887 3 9 0.000002392 0.000002895 0.000001483 4 8 0.000000715 0.000000706 0.000000453 5 7 -0.000002254 0.000000669 0.000000996 6 7 -0.000002175 0.000001529 0.000001425 7 7 -0.000002573 0.000002167 0.000002357 8 7 0.000000383 -0.000000920 -0.000000800 9 7 -0.000000353 0.000001591 0.000001185 10 6 -0.000002479 0.000002277 0.000002338 11 6 -0.000002275 0.000001182 0.000001469 12 6 -0.000001422 -0.000000346 0.000000025 13 6 0.000000247 -0.000000023 -0.000000092 14 6 0.000000851 -0.000001227 -0.000001102 15 6 0.000002437 -0.000001008 -0.000001324 16 6 0.000000352 -0.000001605 -0.000001234 17 6 -0.000000519 -0.000002588 -0.000001764 18 6 -0.000000152 -0.000001535 -0.000001071 19 6 -0.000000330 0.000001051 0.000000813 20 6 -0.000000161 -0.000000859 -0.000000598 21 6 -0.000000977 -0.000001321 -0.000000658 22 6 -0.000000972 -0.000000705 -0.000000259 23 6 -0.000000284 0.000000431 0.000000385 24 6 0.000000490 0.000000905 0.000000531 25 6 0.000000594 0.000000243 0.000000056 26 6 0.000000725 0.000000235 0.000000034 27 6 0.000001340 0.000001444 0.000000696 28 6 0.000001713 0.000001807 0.000000933 29 6 0.000001524 0.000001099 0.000000418 30 6 0.000000767 0.000000035 -0.000000240 31 6 0.000000395 -0.000000443 -0.000000252 32 1 -0.000003009 0.000002971 0.000002849 33 1 -0.000002090 0.000000899 0.000001126 34 1 0.000000586 0.000000494 0.000000167 35 1 0.000000414 -0.000001868 -0.000001473 36 1 -0.000000910 -0.000003306 -0.000002139 37 1 -0.000001637 -0.000002138 -0.000001125 38 1 -0.000001668 -0.000001040 -0.000000354 39 1 0.000001121 0.000001729 0.000000964 40 1 0.000001183 0.000000608 0.000000153 41 1 0.000001593 0.000002021 0.000001012 42 1 0.000001735 0.000001464 0.000000618 43 1 0.000000431 -0.000000530 -0.000000525 44 1 -0.000001777 -0.000000942 -0.000000271 45 1 -0.000001727 -0.000000694 -0.000000086 46 1 0.000002789 -0.000000298 -0.000000917 47 1 0.000002824 -0.000001800 -0.000001978 48 1 0.000002788 -0.000000771 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 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= -2.96D-11 DEPred=-6.33D-12 R= 4.67D+00 Trust test= 4.67D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.38202872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-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 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00001 -0.00001 -0.80358 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00001 -0.00001 -2.86597 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.999358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972907 6.691891 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397428 4.476819 5 7 0 1.088606 11.135384 5.110542 6 7 0 2.078629 10.843463 5.978905 7 7 0 2.756053 12.416624 4.498238 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815700 4.289743 11.927144 10 6 0 3.051715 11.639110 5.571744 11 6 0 1.512233 12.064740 4.232922 12 6 0 -0.149031 10.399702 5.133793 13 6 0 -0.089734 9.166107 4.189698 14 6 0 -1.387738 8.311801 4.361174 15 6 0 -1.367145 7.088606 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760527 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433760 10.050954 22 6 0 0.860686 5.874085 10.893467 23 6 0 2.039615 5.337484 10.355799 24 6 0 2.257457 5.370825 8.971699 25 6 0 1.301096 5.929643 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829054 0.722527 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009148 11.663300 6.073733 33 1 0 0.888012 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114302 36 1 0 -2.738607 7.099999 8.970170 37 1 0 -0.983347 6.870292 10.480068 38 1 0 0.701973 5.856553 11.966864 39 1 0 3.172403 4.956730 8.560380 40 1 0 1.461712 5.952120 7.064899 41 1 0 1.964092 8.734176 2.460250 42 1 0 0.507700 10.988513 -0.889985 43 1 0 -1.569454 11.556184 0.430750 44 1 0 -0.968711 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480895 6.483537 3.640658 47 1 0 -2.257139 6.472964 3.592363 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497204 2.810640 0.000000 6 N 5.873950 5.190202 6.102732 3.050004 1.348857 7 N 7.592643 5.337452 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323688 9 N 9.347558 12.624365 13.066378 8.946687 10.038222 10 C 7.160599 5.850445 5.962849 3.965367 2.078519 11 C 6.566311 4.031937 4.998054 3.704674 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173122 7.912797 9.039717 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782493 6.017751 6.920561 22 C 6.077384 9.882377 11.564395 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876089 24 C 6.290489 9.251950 9.856551 5.552315 7.035971 25 C 4.973135 7.936505 8.936842 4.422027 6.025523 26 C 5.250407 2.378007 3.626311 2.353176 2.973481 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600879 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600362 4.689058 3.120255 33 H 6.760046 3.424442 4.751303 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174340 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429221 8.663765 11.308063 6.518864 7.163505 38 H 6.780964 10.743018 12.603876 7.916832 8.661679 39 H 7.116277 9.699084 9.699568 5.747085 7.376948 40 H 4.908822 7.322818 7.945540 3.584583 5.552021 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880130 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128054 2.311027 6.100182 3.362675 2.074790 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521826 4.385688 6.632686 3.925127 5.936079 48 H 4.644702 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375361 6.341136 0.000000 9 N 9.019435 11.061541 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746177 0.000000 11 C 2.204717 1.319584 5.592612 11.178443 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332948 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304645 7.761420 7.254147 18 C 5.140739 7.267119 1.375900 6.858050 6.437787 19 C 8.085543 10.192704 6.473620 1.162818 8.901601 20 C 5.499936 7.730935 2.454549 5.391183 6.706128 21 C 6.380870 8.643394 3.723888 4.831690 7.550385 22 C 7.094436 9.343242 4.867315 3.508665 8.145971 23 C 7.033813 9.216210 5.076317 2.592560 7.976341 24 C 6.240077 8.360845 4.238349 3.511626 7.175091 25 C 5.423044 7.579019 2.857528 4.834713 6.499647 26 C 3.993686 4.247017 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795041 6.524592 12.744363 5.455666 29 C 6.107723 5.300751 7.194159 13.836081 6.161889 30 C 5.873916 5.293139 6.667717 13.713279 6.122790 31 C 4.886870 4.789402 5.334116 12.496525 5.381605 32 H 2.099530 2.149402 6.262752 9.416432 1.081321 33 H 3.232165 2.148167 6.087734 12.132064 3.144527 34 H 3.170848 4.892411 1.907554 8.095985 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122773 36 H 6.794627 8.857536 3.347899 7.720115 8.104360 37 H 6.739604 8.973695 4.064447 5.637740 7.944494 38 H 7.913287 10.150573 5.828676 3.485938 8.936263 39 H 6.520275 8.504373 4.881304 3.491962 7.321251 40 H 5.048287 7.074805 2.508211 5.652096 6.090933 41 H 4.104039 4.282642 4.916498 10.620900 4.393513 42 H 7.047730 6.010619 8.270984 14.835605 6.974900 43 H 6.678211 5.999569 7.427547 14.627649 6.913168 44 H 3.256401 3.979089 4.063096 10.900290 4.124873 45 H 2.506530 4.195760 2.736965 9.142530 3.746151 46 H 5.570234 6.812840 2.964507 9.588499 6.541280 47 H 6.602706 7.828141 3.475378 10.541082 7.667524 48 H 6.034203 6.809736 4.161723 11.278801 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221010 8.882969 8.861726 8.894290 9.233794 20 C 7.277391 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111735 7.595102 7.563946 7.518566 7.907938 24 C 8.235281 6.768331 6.540719 6.572193 6.834912 25 C 7.275243 5.577286 5.290906 5.211967 5.527401 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786863 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499237 6.460300 6.755595 6.299393 7.056410 38 H 9.950475 8.249562 8.489067 8.260851 8.862815 39 H 8.485686 7.238741 6.889358 7.048739 7.169131 40 H 6.736970 5.109270 4.582955 4.582312 4.738370 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773953 4.715866 3.508201 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521002 7.886758 11.780869 8.709599 29 C 6.577331 8.975921 8.529581 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846618 6.941168 8.667672 6.993571 33 H 5.682926 7.575812 7.146218 11.145551 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610019 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095149 4.964203 9.808030 6.071049 45 H 2.547179 3.860281 3.476801 8.050796 4.410023 46 H 2.756530 4.804557 4.176137 8.526368 5.058093 47 H 2.705174 4.535844 4.423700 9.433431 5.598727 48 H 3.435112 5.728538 5.400639 10.196874 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027325 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783688 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305494 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831767 32 H 7.742217 8.164414 7.888669 7.145758 6.668374 33 H 8.991494 9.939585 9.986761 9.087215 8.046031 34 H 5.048914 5.935818 5.782127 4.674048 3.489228 35 H 6.796925 8.063655 8.385673 7.525537 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973114 8.595517 7.334654 6.366736 42 H 11.866051 12.850359 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016476 8.170927 8.492102 7.731323 6.503119 45 H 5.328556 6.429561 6.742491 6.043619 4.859905 46 H 6.422601 7.400980 7.263575 6.095630 4.868597 47 H 6.813660 7.961508 8.092927 7.108695 5.797746 48 H 7.822456 8.914990 8.895388 7.770276 6.493758 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260300 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820751 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295804 9.591880 10.016890 9.192560 37 H 8.274264 9.082173 10.454839 11.099898 10.456303 38 H 9.984005 10.556224 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860063 0.000000 35 H 2.817955 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506099 5.201001 5.216192 37 H 9.076262 8.204493 9.175983 5.577197 6.812329 38 H 10.968142 8.909809 10.780424 6.957710 8.937257 39 H 9.388500 7.201503 9.357878 4.970940 8.063243 40 H 7.082241 6.331620 7.461527 2.719891 5.603257 41 H 3.370755 5.081268 3.987893 3.169895 4.529553 42 H 3.392128 7.823608 4.583124 6.932386 6.068621 43 H 2.137027 7.935712 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273945 6.122475 2.643122 3.063190 47 H 4.440392 8.506652 6.753648 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012460 7.276036 5.403241 42 H 11.085202 12.184460 13.844614 11.523561 9.463380 43 H 9.702895 11.103598 13.066258 11.494733 9.198120 44 H 5.982641 7.017741 8.972891 8.257074 6.076026 45 H 4.760326 5.417561 7.242161 6.630675 4.570587 46 H 5.820738 6.868739 8.433149 6.315172 3.972600 47 H 5.435604 7.015761 8.903291 7.513993 5.114649 48 H 6.733546 8.114914 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921791785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378052000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000020 0.000007 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3227 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 365. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000003044 -0.000002114 2 9 -0.000000276 -0.000001452 -0.000001017 3 9 0.000002454 0.000002873 0.000001455 4 8 0.000000690 0.000000877 0.000000348 5 7 -0.000001739 0.000000718 0.000000992 6 7 -0.000002312 0.000001185 0.000001632 7 7 -0.000002759 0.000002281 0.000002194 8 7 0.000000348 -0.000000945 -0.000000674 9 7 -0.000000282 0.000001543 0.000001259 10 6 -0.000002856 0.000002244 0.000002195 11 6 -0.000002202 0.000001314 0.000001397 12 6 -0.000001379 -0.000000326 0.000000169 13 6 0.000000209 -0.000000135 -0.000000121 14 6 0.000000836 -0.000001216 -0.000001068 15 6 0.000002410 -0.000001011 -0.000001309 16 6 0.000000388 -0.000001634 -0.000001246 17 6 -0.000000500 -0.000002744 -0.000001780 18 6 -0.000000125 -0.000001454 -0.000001047 19 6 -0.000000459 0.000001171 0.000000685 20 6 -0.000000218 -0.000000842 -0.000000523 21 6 -0.000001004 -0.000001300 -0.000000688 22 6 -0.000000993 -0.000000717 -0.000000249 23 6 -0.000000199 0.000000371 0.000000401 24 6 0.000000561 0.000000861 0.000000584 25 6 0.000000557 0.000000252 0.000000045 26 6 0.000000590 0.000000405 0.000000107 27 6 0.000001453 0.000001398 0.000000658 28 6 0.000001750 0.000001854 0.000000759 29 6 0.000001340 0.000001157 0.000000510 30 6 0.000000760 -0.000000012 -0.000000108 31 6 0.000000343 -0.000000257 -0.000000491 32 1 -0.000002995 0.000002929 0.000002854 33 1 -0.000002064 0.000000867 0.000001162 34 1 0.000000472 0.000000475 0.000000262 35 1 0.000000486 -0.000001887 -0.000001455 36 1 -0.000000916 -0.000003301 -0.000002142 37 1 -0.000001618 -0.000002151 -0.000001146 38 1 -0.000001677 -0.000001035 -0.000000347 39 1 0.000001111 0.000001757 0.000000957 40 1 0.000001198 0.000000618 0.000000138 41 1 0.000001659 0.000001943 0.000001038 42 1 0.000001751 0.000001452 0.000000627 43 1 0.000000524 -0.000000580 -0.000000494 44 1 -0.000001732 -0.000000998 -0.000000237 45 1 -0.000001707 -0.000000663 -0.000000040 46 1 0.000002807 -0.000000310 -0.000000906 47 1 0.000002839 -0.000001775 -0.000001977 48 1 0.000002774 -0.000000757 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 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= -1.50D-11 DEPred=-5.00D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.79893772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86597 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.622011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972875 6.691881 2 9 0 -2.042496 10.785560 2.824377 3 9 0 2.437552 9.519136 0.032417 4 8 0 1.047522 8.397414 4.476812 5 7 0 1.088619 11.135371 5.110540 6 7 0 2.078652 10.843440 5.978886 7 7 0 2.756058 12.416617 4.498229 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815705 4.289782 11.927162 10 6 0 3.051733 11.639091 5.571722 11 6 0 1.512235 12.064736 4.232925 12 6 0 -0.149020 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367158 7.088611 3.437479 16 6 0 -1.515319 7.866021 5.789412 17 6 0 -2.201024 7.294463 8.052825 18 6 0 -0.885719 7.039707 7.759745 19 6 0 3.020133 4.760557 11.221768 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086660 6.433753 10.050953 22 6 0 0.860678 5.874088 10.893471 23 6 0 2.039616 5.337502 10.355808 24 6 0 2.257465 5.370849 8.971710 25 6 0 1.301102 5.929656 8.137435 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829058 0.722527 29 6 0 0.361940 10.624960 0.121479 30 6 0 -0.782142 10.938188 0.849598 31 6 0 -0.919447 10.450146 2.139862 32 1 0 4.009172 11.663274 6.073699 33 1 0 0.888003 12.447579 3.438024 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247597 8.940688 4.114307 36 1 0 -2.738621 7.099956 8.970155 37 1 0 -0.983365 6.870274 10.480063 38 1 0 0.701959 5.856553 11.966867 39 1 0 3.172419 4.956765 8.560395 40 1 0 1.461723 5.952137 7.064906 41 1 0 1.964086 8.734166 2.460242 42 1 0 0.507699 10.988531 -0.889977 43 1 0 -1.569448 11.556207 0.430766 44 1 0 -0.968701 11.062310 4.851994 45 1 0 -0.299185 10.072547 6.164129 46 1 0 -0.480910 6.483537 3.640645 47 1 0 -2.257154 6.472973 3.592356 48 1 0 -1.339878 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630258 4.240518 4.789895 0.000000 5 N 5.402649 3.892659 5.497196 2.810642 0.000000 6 N 5.873984 5.190197 6.102712 3.050000 1.348857 7 N 7.592669 5.337438 5.332946 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743293 4.323683 9 N 9.347557 12.624356 13.066385 8.946686 10.038198 10 C 7.160632 5.850435 5.962829 3.965370 2.078518 11 C 6.566332 4.031924 4.998056 3.704685 1.346617 12 C 4.052664 3.011242 5.787040 2.423315 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745287 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955545 5.850758 18 C 2.542776 6.302968 8.769452 4.044556 5.262201 19 C 8.187575 11.508564 12.173128 7.912797 9.039696 20 C 3.981365 7.578749 9.445948 4.705145 5.949933 21 C 4.703010 8.659500 10.782501 6.017756 6.920562 22 C 6.077383 9.882371 11.564402 6.897507 7.821467 23 C 6.762400 10.152213 11.145260 6.701485 7.876072 24 C 6.290490 9.251944 9.856555 5.552312 7.035947 25 C 4.973135 7.936500 8.936846 4.422024 6.025505 26 C 5.250414 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915768 2.347666 3.612191 4.791646 4.657709 31 C 5.583107 1.357314 4.071554 3.680218 3.650588 32 H 7.942160 6.924678 6.600334 4.689058 3.120254 33 H 6.760060 3.424426 4.751320 4.184300 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017342 6.769710 37 H 4.429220 8.663762 11.308071 6.518872 7.163516 38 H 6.780963 10.743011 12.603884 7.916838 8.661677 39 H 7.116278 9.699077 9.699571 5.747078 7.376916 40 H 4.908823 7.322815 7.945541 3.584575 5.551997 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128070 2.311030 6.100186 3.362675 2.074789 45 H 3.458554 3.834249 6.737499 2.732532 2.040992 46 H 4.225563 4.648897 5.545412 2.588089 5.124800 47 H 3.521804 4.385690 6.632688 3.925126 5.936079 48 H 4.644690 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019410 11.061526 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746159 0.000000 11 C 2.204717 1.319584 5.592609 11.178425 2.084132 12 C 2.423553 3.593246 3.340185 9.959910 3.460160 13 C 3.273615 4.331232 2.941162 9.944812 4.230186 14 C 4.587164 5.834326 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160440 10.332968 6.692418 16 C 4.670926 6.373361 1.303110 8.881513 5.928018 17 C 5.933977 7.965192 2.304645 7.761419 7.254179 18 C 5.140752 7.267130 1.375900 6.858049 6.437802 19 C 8.085521 10.192692 6.473621 1.162818 8.901586 20 C 5.499938 7.730940 2.454549 5.391183 6.706135 21 C 6.380881 8.643406 3.723888 4.831690 7.550402 22 C 7.094438 9.343247 4.867315 3.508665 8.145980 23 C 7.033798 9.216202 5.076318 2.592560 7.976332 24 C 6.240049 8.360830 4.238350 3.511625 7.175070 25 C 5.423024 7.579009 2.857529 4.834713 6.499633 26 C 3.993675 4.247010 4.401534 11.272722 4.574372 27 C 4.330987 4.251174 5.169165 11.432374 4.625692 28 C 5.405793 4.795030 6.524594 12.744366 5.455646 29 C 6.107705 5.300733 7.194160 13.836081 6.161866 30 C 5.873902 5.293120 6.667718 13.713275 6.122770 31 C 4.886859 4.789388 5.334115 12.496519 5.381591 32 H 2.099530 2.149401 6.262755 9.416414 1.081321 33 H 3.232166 2.148167 6.087729 12.132047 3.144527 34 H 3.170843 4.892417 1.907554 8.095983 4.262600 35 H 5.080704 6.104592 3.318464 10.928644 6.122772 36 H 6.794665 8.857567 3.347899 7.720114 8.104399 37 H 6.739629 8.973715 4.064446 5.637740 7.944523 38 H 7.913295 10.150582 5.828675 3.485938 8.936278 39 H 6.520233 8.504348 4.881305 3.491963 7.321216 40 H 5.048255 7.074788 2.508214 5.652096 6.090909 41 H 4.104024 4.282645 4.916500 10.620905 4.393503 42 H 7.047711 6.010599 8.270986 14.835606 6.974876 43 H 6.678197 5.999546 7.427547 14.627643 6.913148 44 H 3.256402 3.979086 4.063081 10.900260 4.124872 45 H 2.506532 4.195760 2.736951 9.142496 3.746152 46 H 5.570232 6.812844 2.964520 9.588526 6.541281 47 H 6.602706 7.828142 3.475389 10.541107 7.667525 48 H 6.034198 6.809734 4.161732 11.278822 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150905 4.730103 4.783757 3.914677 4.694585 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220994 8.882946 8.861721 8.894292 9.233813 20 C 7.277390 5.294021 5.231029 4.918121 5.468143 21 C 8.253115 6.317513 6.466843 6.131351 6.768054 22 C 9.116552 7.394213 7.528692 7.325895 7.875920 23 C 9.111724 7.595081 7.563941 7.518568 7.907955 24 C 8.235265 6.768308 6.540713 6.572197 6.834933 25 C 7.275231 5.577266 5.290901 5.211971 5.527420 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814146 34 H 4.282802 2.642688 1.921560 2.497053 3.079460 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072185 5.684357 5.842801 4.953398 5.700135 37 H 8.499247 6.460299 6.755598 6.299392 7.056413 38 H 9.950475 8.249551 8.489066 8.260851 8.862825 39 H 8.485662 7.238712 6.889350 7.048743 7.169155 40 H 6.736953 5.109247 4.582947 4.582317 4.738393 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920547 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715333 32 H 6.709691 7.846655 6.941187 8.667659 6.993582 33 H 5.682927 7.575823 7.146219 11.145535 7.982342 34 H 2.442894 4.162621 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375471 5.095155 4.964195 9.808001 6.071033 45 H 2.547185 3.860299 3.476798 8.050765 4.410008 46 H 2.756531 4.804553 4.176144 8.526393 5.058108 47 H 2.705172 4.535833 4.423703 9.433454 5.598739 48 H 3.435112 5.728533 5.400643 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974567 9.008738 8.963623 7.864569 6.662475 27 C 8.640953 9.537852 9.292107 8.082243 7.010789 28 C 10.027330 10.922809 10.652763 9.422822 8.377762 29 C 10.787119 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911247 10.036674 10.119137 9.086593 7.831765 32 H 7.742241 8.164429 7.888663 7.145737 6.668360 33 H 8.991492 9.939579 9.986749 9.087201 8.046020 34 H 5.048920 5.935822 5.782127 4.674045 3.489224 35 H 6.796922 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973121 8.595522 7.334657 6.366737 42 H 11.866054 12.850361 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255778 11.218362 9.964481 44 H 7.016460 8.170906 8.492076 7.731296 6.503096 45 H 5.328545 6.429542 6.742463 6.043586 4.859876 46 H 6.422614 7.400998 7.263598 6.095656 4.868621 47 H 6.813668 7.961521 8.092948 7.108721 5.797769 48 H 7.822464 8.915002 8.895406 7.770297 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547442 5.460617 6.260275 7.057572 7.125564 33 H 3.000168 3.427939 3.797853 3.820753 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295809 9.591886 10.016895 9.192566 37 H 8.274267 9.082179 10.454845 11.099900 10.456303 38 H 9.984005 10.556229 11.941827 12.773666 12.313376 39 H 8.093597 8.125629 9.411447 10.547157 10.529594 40 H 5.852827 6.089153 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421685 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888536 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822152 8.645579 8.506113 5.201008 5.216192 37 H 9.076262 8.204531 9.175984 5.577205 6.812324 38 H 10.968139 8.909832 10.780418 6.957715 8.937252 39 H 9.388495 7.201464 9.357860 4.970933 8.063245 40 H 7.082239 6.331593 7.461515 2.719882 5.603261 41 H 3.370755 5.081252 3.987912 3.169896 4.529553 42 H 3.392128 7.823578 4.583126 6.932386 6.068622 43 H 2.137027 7.935689 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632718 2.584770 45 H 4.089258 4.593532 3.805502 2.543553 3.046176 46 H 4.263643 7.273944 6.122481 2.643128 3.063190 47 H 4.440394 8.506652 6.753647 3.897127 2.522329 48 H 3.087822 7.768075 5.614743 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745233 10.012469 7.276036 5.403238 42 H 11.085207 12.184463 13.844616 11.523561 9.463382 43 H 9.702902 11.103596 13.066254 11.494729 9.198120 44 H 5.982651 7.017731 8.972872 8.257044 6.076002 45 H 4.760349 5.417559 7.242145 6.630637 4.570555 46 H 5.820731 6.868746 8.433165 6.315203 3.972628 47 H 5.435590 7.015761 8.903301 7.514024 5.114677 48 H 6.733538 8.114916 9.912835 8.025318 5.639170 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921347970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377608181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2350 79. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000229 -0.000003056 -0.000002110 2 9 -0.000000350 -0.000001439 -0.000000897 3 9 0.000002386 0.000002901 0.000001478 4 8 0.000000693 0.000000724 0.000000464 5 7 -0.000002210 0.000000724 0.000000990 6 7 -0.000002197 0.000001522 0.000001420 7 7 -0.000002619 0.000002176 0.000002322 8 7 0.000000383 -0.000000905 -0.000000888 9 7 -0.000000377 0.000001610 0.000001162 10 6 -0.000002501 0.000002252 0.000002356 11 6 -0.000002268 0.000001148 0.000001486 12 6 -0.000001368 -0.000000362 0.000000026 13 6 0.000000236 -0.000000033 -0.000000131 14 6 0.000000827 -0.000001223 -0.000001077 15 6 0.000002423 -0.000000996 -0.000001324 16 6 0.000000305 -0.000001594 -0.000001262 17 6 -0.000000583 -0.000002563 -0.000001764 18 6 -0.000000156 -0.000001549 -0.000001014 19 6 -0.000000208 0.000000974 0.000000922 20 6 -0.000000171 -0.000000853 -0.000000592 21 6 -0.000001007 -0.000001312 -0.000000637 22 6 -0.000001038 -0.000000676 -0.000000237 23 6 -0.000000293 0.000000435 0.000000355 24 6 0.000000507 0.000000901 0.000000469 25 6 0.000000625 0.000000239 0.000000028 26 6 0.000000795 0.000000227 -0.000000004 27 6 0.000001290 0.000001462 0.000000711 28 6 0.000001751 0.000001758 0.000000999 29 6 0.000001556 0.000001098 0.000000380 30 6 0.000000709 0.000000058 -0.000000226 31 6 0.000000416 -0.000000479 -0.000000188 32 1 -0.000002996 0.000002975 0.000002858 33 1 -0.000002083 0.000000902 0.000001132 34 1 0.000000591 0.000000498 0.000000166 35 1 0.000000435 -0.000001890 -0.000001467 36 1 -0.000000909 -0.000003308 -0.000002128 37 1 -0.000001638 -0.000002135 -0.000001124 38 1 -0.000001668 -0.000001040 -0.000000330 39 1 0.000001132 0.000001723 0.000000961 40 1 0.000001180 0.000000609 0.000000136 41 1 0.000001576 0.000002042 0.000000998 42 1 0.000001736 0.000001475 0.000000592 43 1 0.000000419 -0.000000519 -0.000000536 44 1 -0.000001785 -0.000000935 -0.000000275 45 1 -0.000001733 -0.000000692 -0.000000077 46 1 0.000002790 -0.000000303 -0.000000921 47 1 0.000002839 -0.000001792 -0.000001982 48 1 0.000002789 -0.000000780 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001411 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 0.000000049 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= 2.68D-11 DEPred=-6.62D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.86248710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.735728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691891 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437559 9.519134 0.032422 4 8 0 1.047525 8.397428 4.476820 5 7 0 1.088606 11.135384 5.110543 6 7 0 2.078629 10.843463 5.978905 7 7 0 2.756053 12.416623 4.498238 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815700 4.289743 11.927144 10 6 0 3.051715 11.639110 5.571744 11 6 0 1.512233 12.064740 4.232923 12 6 0 -0.149031 10.399702 5.133793 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387738 8.311801 4.361174 15 6 0 -1.367145 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885714 7.039719 7.759748 19 6 0 3.020129 4.760527 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433760 10.050954 22 6 0 0.860686 5.874085 10.893467 23 6 0 2.039615 5.337484 10.355798 24 6 0 2.257457 5.370825 8.971699 25 6 0 1.301096 5.929643 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722527 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009148 11.663300 6.073733 33 1 0 0.888012 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983347 6.870292 10.480068 38 1 0 0.701973 5.856553 11.966864 39 1 0 3.172403 4.956730 8.560380 40 1 0 1.461711 5.952121 7.064899 41 1 0 1.964092 8.734176 2.460250 42 1 0 0.507700 10.988513 -0.889985 43 1 0 -1.569454 11.556184 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480895 6.483537 3.640658 47 1 0 -2.257138 6.472964 3.592362 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497204 2.810639 0.000000 6 N 5.873950 5.190202 6.102732 3.050004 1.348857 7 N 7.592643 5.337452 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323688 9 N 9.347558 12.624365 13.066377 8.946687 10.038222 10 C 7.160599 5.850445 5.962850 3.965367 2.078519 11 C 6.566311 4.031936 4.998054 3.704674 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173121 7.912797 9.039717 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782493 6.017751 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145253 6.701485 7.876089 24 C 6.290490 9.251950 9.856550 5.552315 7.035970 25 C 4.973135 7.936504 8.936842 4.422027 6.025523 26 C 5.250407 2.378007 3.626311 2.353176 2.973481 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600362 4.689057 3.120255 33 H 6.760046 3.424442 4.751303 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174340 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769683 37 H 4.429222 8.663766 11.308063 6.518864 7.163505 38 H 6.780964 10.743018 12.603876 7.916832 8.661679 39 H 7.116277 9.699083 9.699567 5.747085 7.376948 40 H 4.908822 7.322818 7.945540 3.584583 5.552021 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880130 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128053 2.311026 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632686 3.925127 5.936079 48 H 4.644702 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375361 6.341136 0.000000 9 N 9.019435 11.061540 7.619272 0.000000 10 C 1.321260 1.358072 5.647902 9.746177 0.000000 11 C 2.204717 1.319584 5.592612 11.178442 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965166 2.304646 7.761420 7.254147 18 C 5.140739 7.267119 1.375900 6.858050 6.437787 19 C 8.085542 10.192704 6.473620 1.162818 8.901601 20 C 5.499936 7.730935 2.454549 5.391183 6.706128 21 C 6.380870 8.643394 3.723888 4.831690 7.550385 22 C 7.094436 9.343242 4.867315 3.508665 8.145971 23 C 7.033813 9.216209 5.076317 2.592560 7.976341 24 C 6.240077 8.360844 4.238349 3.511625 7.175091 25 C 5.423044 7.579018 2.857528 4.834713 6.499647 26 C 3.993686 4.247017 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795041 6.524592 12.744362 5.455666 29 C 6.107723 5.300751 7.194159 13.836081 6.161889 30 C 5.873916 5.293139 6.667717 13.713279 6.122790 31 C 4.886870 4.789402 5.334115 12.496524 5.381605 32 H 2.099530 2.149402 6.262752 9.416431 1.081321 33 H 3.232165 2.148167 6.087734 12.132064 3.144527 34 H 3.170848 4.892411 1.907554 8.095984 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122773 36 H 6.794626 8.857536 3.347899 7.720115 8.104359 37 H 6.739604 8.973695 4.064447 5.637740 7.944494 38 H 7.913287 10.150573 5.828676 3.485938 8.936263 39 H 6.520275 8.504373 4.881304 3.491962 7.321250 40 H 5.048287 7.074805 2.508211 5.652096 6.090933 41 H 4.104039 4.282642 4.916498 10.620899 4.393513 42 H 7.047731 6.010619 8.270984 14.835605 6.974900 43 H 6.678211 5.999569 7.427547 14.627649 6.913168 44 H 3.256401 3.979089 4.063096 10.900290 4.124873 45 H 2.506530 4.195760 2.736965 9.142529 3.746151 46 H 5.570234 6.812839 2.964507 9.588498 6.541280 47 H 6.602706 7.828140 3.475377 10.541082 7.667524 48 H 6.034203 6.809736 4.161723 11.278800 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694590 18 C 6.590863 4.327566 4.230882 3.663404 4.349266 19 C 10.221009 8.882969 8.861726 8.894290 9.233794 20 C 7.277391 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111735 7.595102 7.563946 7.518566 7.907938 24 C 8.235281 6.768331 6.540719 6.572193 6.834912 25 C 7.275243 5.577286 5.290906 5.211967 5.527401 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165971 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499238 6.460300 6.755595 6.299393 7.056410 38 H 9.950475 8.249562 8.489067 8.260851 8.862815 39 H 8.485685 7.238741 6.889358 7.048739 7.169130 40 H 6.736969 5.109270 4.582955 4.582312 4.738370 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773953 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446379 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529581 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418092 7.715333 32 H 6.709680 7.846617 6.941168 8.667672 6.993571 33 H 5.682926 7.575812 7.146218 11.145550 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553264 9.826390 44 H 3.375474 5.095149 4.964203 9.808030 6.071049 45 H 2.547179 3.860280 3.476801 8.050796 4.410023 46 H 2.756530 4.804557 4.176137 8.526368 5.058093 47 H 2.705174 4.535844 4.423700 9.433430 5.598727 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027325 10.922804 10.652760 9.422820 8.377760 29 C 10.787116 11.783688 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305494 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831767 32 H 7.742217 8.164414 7.888669 7.145758 6.668373 33 H 8.991494 9.939585 9.986760 9.087215 8.046031 34 H 5.048914 5.935818 5.782126 4.674048 3.489228 35 H 6.796926 8.063655 8.385673 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964482 44 H 7.016476 8.170927 8.492102 7.731322 6.503119 45 H 5.328556 6.429561 6.742491 6.043619 4.859905 46 H 6.422601 7.400980 7.263575 6.095629 4.868597 47 H 6.813660 7.961508 8.092927 7.108695 5.797746 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260300 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820751 3.430400 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192560 37 H 8.274264 9.082173 10.454839 11.099898 10.456303 38 H 9.984005 10.556224 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411446 10.547158 10.529597 40 H 5.852830 6.089155 7.434669 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860063 0.000000 35 H 2.817954 7.099216 4.752653 3.499155 0.000000 36 H 7.822145 8.645533 8.506099 5.201001 5.216192 37 H 9.076262 8.204494 9.175983 5.577197 6.812330 38 H 10.968142 8.909809 10.780424 6.957710 8.937257 39 H 9.388499 7.201502 9.357878 4.970940 8.063243 40 H 7.082241 6.331620 7.461526 2.719891 5.603257 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823608 4.583125 6.932386 6.068620 43 H 2.137027 7.935712 3.984636 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046170 46 H 4.263642 7.273945 6.122475 2.643122 3.063190 47 H 4.440392 8.506652 6.753648 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012460 7.276036 5.403240 42 H 11.085202 12.184461 13.844614 11.523561 9.463380 43 H 9.702895 11.103598 13.066258 11.494733 9.198120 44 H 5.982641 7.017741 8.972891 8.257074 6.076025 45 H 4.760326 5.417561 7.242161 6.630675 4.570586 46 H 5.820738 6.868739 8.433148 6.315171 3.972599 47 H 5.435605 7.015761 8.903291 7.513993 5.114649 48 H 6.733546 8.114914 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921995826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378256035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 606. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000376 -0.000003032 -0.000002106 2 9 -0.000000304 -0.000001440 -0.000001002 3 9 0.000002441 0.000002875 0.000001465 4 8 0.000000698 0.000000868 0.000000337 5 7 -0.000001776 0.000000663 0.000001013 6 7 -0.000002295 0.000001185 0.000001637 7 7 -0.000002728 0.000002269 0.000002223 8 7 0.000000350 -0.000000982 -0.000000543 9 7 -0.000000293 0.000001547 0.000001249 10 6 -0.000002859 0.000002271 0.000002167 11 6 -0.000002175 0.000001347 0.000001389 12 6 -0.000001394 -0.000000322 0.000000170 13 6 0.000000238 -0.000000142 -0.000000098 14 6 0.000000854 -0.000001212 -0.000001097 15 6 0.000002420 -0.000001018 -0.000001311 16 6 0.000000427 -0.000001650 -0.000001208 17 6 -0.000000409 -0.000002774 -0.000001787 18 6 -0.000000099 -0.000001444 -0.000001101 19 6 -0.000000198 0.000001020 0.000000915 20 6 -0.000000233 -0.000000832 -0.000000542 21 6 -0.000001024 -0.000001278 -0.000000814 22 6 -0.000001186 -0.000000625 -0.000000179 23 6 -0.000000290 0.000000422 0.000000331 24 6 0.000000567 0.000000884 0.000000350 25 6 0.000000436 0.000000309 0.000000043 26 6 0.000000577 0.000000394 0.000000139 27 6 0.000001477 0.000001395 0.000000634 28 6 0.000001736 0.000001876 0.000000728 29 6 0.000001342 0.000001150 0.000000529 30 6 0.000000789 -0.000000011 -0.000000144 31 6 0.000000340 -0.000000248 -0.000000521 32 1 -0.000003012 0.000002923 0.000002845 33 1 -0.000002078 0.000000869 0.000001150 34 1 0.000000463 0.000000480 0.000000259 35 1 0.000000463 -0.000001868 -0.000001462 36 1 -0.000000916 -0.000003294 -0.000002161 37 1 -0.000001600 -0.000002164 -0.000001136 38 1 -0.000001656 -0.000001052 -0.000000291 39 1 0.000001172 0.000001727 0.000000966 40 1 0.000001211 0.000000609 0.000000174 41 1 0.000001667 0.000001931 0.000001046 42 1 0.000001746 0.000001446 0.000000645 43 1 0.000000527 -0.000000583 -0.000000488 44 1 -0.000001743 -0.000000993 -0.000000238 45 1 -0.000001708 -0.000000662 -0.000000039 46 1 0.000002809 -0.000000306 -0.000000901 47 1 0.000002827 -0.000001779 -0.000001973 48 1 0.000002773 -0.000000749 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000057 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.27D-11 DEPred=-6.74D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.65507122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.732701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972870 6.691879 2 9 0 -2.042495 10.785562 2.824378 3 9 0 2.437551 9.519136 0.032415 4 8 0 1.047521 8.397412 4.476811 5 7 0 1.088621 11.135369 5.110540 6 7 0 2.078655 10.843436 5.978885 7 7 0 2.756060 12.416615 4.498228 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815707 4.289787 11.927164 10 6 0 3.051735 11.639087 5.571720 11 6 0 1.512236 12.064736 4.232926 12 6 0 -0.149018 10.399690 5.133800 13 6 0 -0.089733 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367160 7.088612 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294459 8.052823 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020134 4.760562 11.221770 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086662 6.433751 10.050953 22 6 0 0.860676 5.874088 10.893471 23 6 0 2.039616 5.337505 10.355809 24 6 0 2.257467 5.370853 8.971711 25 6 0 1.301103 5.929659 8.137436 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187287 9.343375 2.014957 28 6 0 1.327446 9.829058 0.722526 29 6 0 0.361939 10.624961 0.121479 30 6 0 -0.782142 10.938190 0.849600 31 6 0 -0.919447 10.450147 2.139863 32 1 0 4.009176 11.663269 6.073696 33 1 0 0.888004 12.447580 3.438026 34 1 0 0.883795 7.976141 5.342360 35 1 0 -2.247597 8.940690 4.114308 36 1 0 -2.738623 7.099949 8.970152 37 1 0 -0.983368 6.870270 10.480062 38 1 0 0.701956 5.856551 11.966867 39 1 0 3.172422 4.956772 8.560397 40 1 0 1.461726 5.952142 7.064907 41 1 0 1.964084 8.734165 2.460241 42 1 0 0.507698 10.988533 -0.889977 43 1 0 -1.569448 11.556210 0.430768 44 1 0 -0.968699 11.062310 4.851996 45 1 0 -0.299183 10.072545 6.164130 46 1 0 -0.480912 6.483537 3.640643 47 1 0 -2.257156 6.472975 3.592355 48 1 0 -1.339880 7.401358 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402653 3.892658 5.497196 2.810642 0.000000 6 N 5.873989 5.190197 6.102710 3.049999 1.348857 7 N 7.592673 5.337437 5.332946 4.367328 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347558 12.624355 13.066386 8.946687 10.038195 10 C 7.160636 5.850434 5.962828 3.965370 2.078518 11 C 6.566336 4.031923 4.998057 3.704686 1.346617 12 C 4.052667 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745284 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234385 17 C 1.716066 6.288845 9.528511 4.955546 5.850761 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173130 7.912797 9.039693 20 C 3.981365 7.578748 9.445948 4.705145 5.949932 21 C 4.703009 8.659499 10.782502 6.017757 6.920562 22 C 6.077383 9.882370 11.564404 6.897507 7.821466 23 C 6.762400 10.152212 11.145261 6.701486 7.876069 24 C 6.290490 9.251943 9.856555 5.552311 7.035942 25 C 4.973135 7.936499 8.936846 4.422023 6.025501 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584556 29 C 7.841017 3.621154 2.353497 4.939728 5.067476 30 C 6.915769 2.347666 3.612191 4.791647 4.657708 31 C 5.583108 1.357314 4.071554 3.680218 3.650587 32 H 7.942164 6.924677 6.600332 4.689058 3.120254 33 H 6.760063 3.424425 4.751322 4.184301 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607939 6.017343 6.769713 37 H 4.429219 8.663761 11.308072 6.518873 7.163518 38 H 6.780963 10.743010 12.603886 7.916839 8.661677 39 H 7.116278 9.699075 9.699570 5.747076 7.376910 40 H 4.908823 7.322814 7.945541 3.584572 5.551991 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353758 2.558719 4.512692 5.761683 5.398398 44 H 4.128074 2.311030 6.100187 3.362675 2.074789 45 H 3.458558 3.834249 6.737499 2.732532 2.040992 46 H 4.225560 4.648898 5.545411 2.588089 5.124800 47 H 3.521800 4.385690 6.632687 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019406 11.061522 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746154 0.000000 11 C 2.204717 1.319584 5.592608 11.178421 2.084132 12 C 2.423553 3.593246 3.340184 9.959908 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587164 5.834327 2.469416 10.024803 5.678486 15 C 5.694831 6.820099 3.160441 10.332971 6.692417 16 C 4.670927 6.373362 1.303110 8.881514 5.928019 17 C 5.933981 7.965195 2.304645 7.761420 7.254183 18 C 5.140753 7.267131 1.375899 6.858050 6.437803 19 C 8.085517 10.192688 6.473621 1.162818 8.901582 20 C 5.499937 7.730939 2.454549 5.391183 6.706134 21 C 6.380882 8.643407 3.723887 4.831690 7.550403 22 C 7.094438 9.343247 4.867315 3.508666 8.145980 23 C 7.033794 9.216200 5.076318 2.592560 7.976329 24 C 6.240043 8.360825 4.238350 3.511626 7.175065 25 C 5.423019 7.579005 2.857529 4.834713 6.499629 26 C 3.993674 4.247010 4.401534 11.272722 4.574371 27 C 4.330986 4.251174 5.169165 11.432375 4.625692 28 C 5.405792 4.795030 6.524595 12.744366 5.455645 29 C 6.107704 5.300733 7.194160 13.836081 6.161865 30 C 5.873901 5.293119 6.667718 13.713275 6.122769 31 C 4.886858 4.789387 5.334115 12.496519 5.381590 32 H 2.099530 2.149401 6.262754 9.416409 1.081321 33 H 3.232166 2.148167 6.087729 12.132044 3.144527 34 H 3.170842 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318464 10.928645 6.122771 36 H 6.794670 8.857572 3.347899 7.720114 8.104404 37 H 6.739632 8.973717 4.064446 5.637740 7.944527 38 H 7.913296 10.150583 5.828675 3.485938 8.936279 39 H 6.520225 8.504341 4.881305 3.491963 7.321208 40 H 5.048248 7.074783 2.508214 5.652096 6.090902 41 H 4.104023 4.282646 4.916500 10.620906 4.393502 42 H 7.047710 6.010599 8.270986 14.835606 6.974874 43 H 6.678196 5.999545 7.427547 14.627642 6.913146 44 H 3.256402 3.979086 4.063080 10.900257 4.124872 45 H 2.506532 4.195760 2.736949 9.142493 3.746152 46 H 5.570231 6.812844 2.964522 9.588530 6.541281 47 H 6.602706 7.828142 3.475390 10.541111 7.667525 48 H 6.034197 6.809734 4.161733 11.278825 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506309 1.501619 2.481513 17 C 7.150907 4.730105 4.783758 3.914677 4.694584 18 C 6.590870 4.327564 4.230884 3.663405 4.349271 19 C 10.220991 8.882943 8.861720 8.894293 9.233816 20 C 7.277389 5.294020 5.231028 4.918121 5.468144 21 C 8.253115 6.317512 6.466843 6.131351 6.768055 22 C 9.116552 7.394212 7.528692 7.325895 7.875922 23 C 9.111721 7.595079 7.563941 7.518568 7.907958 24 C 8.235260 6.768304 6.540711 6.572197 6.834936 25 C 7.275228 5.577263 5.290899 5.211971 5.527422 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240303 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072188 5.684360 5.842803 4.953398 5.700133 37 H 8.499249 6.460300 6.755598 6.299391 7.056413 38 H 9.950475 8.249550 8.489067 8.260851 8.862826 39 H 8.485656 7.238708 6.889348 7.048744 7.169159 40 H 6.736949 5.109243 4.582945 4.582317 4.738396 41 H 3.799905 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920546 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709603 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709692 7.846659 6.941188 8.667655 6.993581 33 H 5.682927 7.575825 7.146219 11.145533 7.982341 34 H 2.442894 4.162622 3.138764 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553259 9.826389 44 H 3.375471 5.095157 4.964195 9.807999 6.071031 45 H 2.547185 3.860302 3.476798 8.050762 4.410006 46 H 2.756531 4.804552 4.176145 8.526398 5.058110 47 H 2.705172 4.535831 4.423704 9.433458 5.598740 48 H 3.435112 5.728532 5.400644 10.196896 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974567 9.008739 8.963623 7.864568 6.662474 27 C 8.640954 9.537853 9.292108 8.082242 7.010789 28 C 10.027331 10.922810 10.652764 9.422822 8.377762 29 C 10.787119 11.783690 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388503 10.305491 9.085034 31 C 8.911246 10.036673 10.119137 9.086592 7.831764 32 H 7.742243 8.164429 7.888660 7.145731 6.668355 33 H 8.991491 9.939578 9.986746 9.087198 8.046017 34 H 5.048921 5.935823 5.782127 4.674044 3.489223 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192459 8.973122 8.595522 7.334657 6.366737 42 H 11.866054 12.850361 12.678666 11.483593 10.378626 43 H 10.999373 12.151550 12.255777 11.218361 9.964480 44 H 7.016459 8.170905 8.492073 7.731292 6.503093 45 H 5.328544 6.429540 6.742460 6.043582 4.859872 46 H 6.422616 7.401000 7.263602 6.095660 4.868625 47 H 6.813668 7.961523 8.092951 7.108725 5.797772 48 H 7.822465 8.915003 8.895408 7.770300 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460615 6.260273 7.057570 7.125563 33 H 3.000169 3.427941 3.797855 3.820754 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192567 37 H 8.274267 9.082180 10.454846 11.099901 10.456303 38 H 9.984006 10.556230 11.941828 12.773667 12.313376 39 H 8.093596 8.125628 9.411447 10.547157 10.529593 40 H 5.852826 6.089152 7.434669 8.441325 8.278023 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883207 4.933524 4.008664 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688416 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421684 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888535 4.860070 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645585 8.506115 5.201010 5.216192 37 H 9.076262 8.204536 9.175985 5.577207 6.812323 38 H 10.968140 8.909834 10.780418 6.957716 8.937252 39 H 9.388494 7.201454 9.357855 4.970931 8.063245 40 H 7.082238 6.331586 7.461511 2.719879 5.603261 41 H 3.370755 5.081251 3.987915 3.169896 4.529553 42 H 3.392128 7.823576 4.583127 6.932386 6.068622 43 H 2.137027 7.935687 3.984621 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046176 46 H 4.263643 7.273944 6.122482 2.643129 3.063190 47 H 4.440394 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745234 10.012471 7.276035 5.403237 42 H 11.085208 12.184464 13.844617 11.523561 9.463381 43 H 9.702903 11.103596 13.066253 11.494728 9.198120 44 H 5.982654 7.017731 8.972870 8.257040 6.075999 45 H 4.760353 5.417560 7.242144 6.630631 4.570550 46 H 5.820730 6.868747 8.433167 6.315207 3.972633 47 H 5.435588 7.015760 8.903302 7.514029 5.114682 48 H 6.733537 8.114916 9.912836 8.025321 5.639174 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443194 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761351 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920965735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377225964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3321 634. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000166 -0.000003064 -0.000002116 2 9 -0.000000314 -0.000001455 -0.000000917 3 9 0.000002408 0.000002896 0.000001464 4 8 0.000000690 0.000000732 0.000000463 5 7 -0.000002187 0.000000775 0.000000971 6 7 -0.000002213 0.000001519 0.000001416 7 7 -0.000002652 0.000002192 0.000002282 8 7 0.000000367 -0.000000872 -0.000000997 9 7 -0.000000393 0.000001622 0.000001148 10 6 -0.000002490 0.000002224 0.000002396 11 6 -0.000002298 0.000001118 0.000001487 12 6 -0.000001355 -0.000000361 0.000000023 13 6 0.000000211 -0.000000019 -0.000000143 14 6 0.000000806 -0.000001227 -0.000001055 15 6 0.000002411 -0.000000990 -0.000001323 16 6 0.000000280 -0.000001579 -0.000001298 17 6 -0.000000655 -0.000002539 -0.000001755 18 6 -0.000000167 -0.000001561 -0.000000974 19 6 -0.000000313 0.000001031 0.000000830 20 6 -0.000000159 -0.000000864 -0.000000563 21 6 -0.000000975 -0.000001335 -0.000000579 22 6 -0.000000939 -0.000000723 -0.000000273 23 6 -0.000000291 0.000000436 0.000000352 24 6 0.000000511 0.000000884 0.000000597 25 6 0.000000690 0.000000209 0.000000052 26 6 0.000000774 0.000000248 -0.000000026 27 6 0.000001271 0.000001461 0.000000737 28 6 0.000001763 0.000001748 0.000001008 29 6 0.000001532 0.000001112 0.000000372 30 6 0.000000687 0.000000048 -0.000000180 31 6 0.000000418 -0.000000478 -0.000000182 32 1 -0.000002975 0.000002981 0.000002870 33 1 -0.000002067 0.000000898 0.000001148 34 1 0.000000600 0.000000485 0.000000179 35 1 0.000000457 -0.000001907 -0.000001460 36 1 -0.000000912 -0.000003312 -0.000002113 37 1 -0.000001646 -0.000002128 -0.000001121 38 1 -0.000001668 -0.000001036 -0.000000360 39 1 0.000001103 0.000001735 0.000000968 40 1 0.000001180 0.000000611 0.000000108 41 1 0.000001581 0.000002043 0.000000998 42 1 0.000001741 0.000001478 0.000000580 43 1 0.000000425 -0.000000523 -0.000000537 44 1 -0.000001773 -0.000000944 -0.000000272 45 1 -0.000001733 -0.000000691 -0.000000082 46 1 0.000002791 -0.000000308 -0.000000924 47 1 0.000002851 -0.000001789 -0.000001986 48 1 0.000002790 -0.000000786 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000057 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= 2.91D-11 DEPred=-8.73D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.74693071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.230647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824364 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978905 7 7 0 2.756052 12.416624 4.498238 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815700 4.289741 11.927143 10 6 0 3.051714 11.639111 5.571744 11 6 0 1.512233 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387738 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437487 16 6 0 -1.515316 7.866029 5.789414 17 6 0 -2.201014 7.294496 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760526 11.221753 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433760 10.050954 22 6 0 0.860686 5.874084 10.893467 23 6 0 2.039615 5.337483 10.355798 24 6 0 2.257457 5.370825 8.971699 25 6 0 1.301096 5.929643 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663301 6.073733 33 1 0 0.888011 12.447574 3.438009 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.100002 8.970171 37 1 0 -0.983346 6.870292 10.480069 38 1 0 0.701974 5.856552 11.966864 39 1 0 3.172403 4.956729 8.560380 40 1 0 1.461711 5.952120 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299206 10.072562 6.164123 46 1 0 -0.480894 6.483537 3.640659 47 1 0 -2.257138 6.472964 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497204 2.810640 0.000000 6 N 5.873949 5.190202 6.102732 3.050004 1.348857 7 N 7.592642 5.337452 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066377 8.946687 10.038223 10 C 7.160598 5.850445 5.962850 3.965367 2.078519 11 C 6.566310 4.031936 4.998054 3.704674 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807809 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173121 7.912797 9.039718 20 C 3.981366 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659504 10.782493 6.017751 6.920562 22 C 6.077384 9.882378 11.564394 6.897502 7.821474 23 C 6.762400 10.152220 11.145253 6.701485 7.876090 24 C 6.290490 9.251950 9.856550 5.552315 7.035972 25 C 4.973135 7.936504 8.936841 4.422027 6.025524 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621155 2.353497 4.939728 5.067486 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924688 6.600362 4.689057 3.120255 33 H 6.760045 3.424442 4.751303 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017334 6.769682 37 H 4.429222 8.663766 11.308063 6.518864 7.163506 38 H 6.780964 10.743018 12.603876 7.916832 8.661680 39 H 7.116277 9.699084 9.699567 5.747085 7.376949 40 H 4.908822 7.322817 7.945539 3.584583 5.552022 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128052 2.311026 6.100182 3.362675 2.074789 45 H 3.458521 3.834243 6.737502 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521828 4.385689 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375361 6.341137 0.000000 9 N 9.019437 11.061542 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746179 0.000000 11 C 2.204717 1.319584 5.592612 11.178444 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587163 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965165 2.304646 7.761421 7.254146 18 C 5.140739 7.267119 1.375900 6.858050 6.437787 19 C 8.085544 10.192705 6.473620 1.162818 8.901603 20 C 5.499937 7.730936 2.454549 5.391183 6.706128 21 C 6.380871 8.643395 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033815 9.216211 5.076317 2.592560 7.976342 24 C 6.240078 8.360846 4.238349 3.511626 7.175092 25 C 5.423045 7.579019 2.857528 4.834713 6.499648 26 C 3.993687 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405812 4.795041 6.524592 12.744362 5.455666 29 C 6.107723 5.300751 7.194159 13.836081 6.161889 30 C 5.873916 5.293139 6.667717 13.713279 6.122790 31 C 4.886870 4.789402 5.334115 12.496525 5.381605 32 H 2.099530 2.149402 6.262752 9.416433 1.081321 33 H 3.232165 2.148167 6.087734 12.132065 3.144527 34 H 3.170848 4.892411 1.907554 8.095984 4.262598 35 H 5.080704 6.104596 3.318465 10.928646 6.122773 36 H 6.794626 8.857535 3.347899 7.720116 8.104358 37 H 6.739604 8.973695 4.064448 5.637740 7.944495 38 H 7.913288 10.150574 5.828676 3.485938 8.936264 39 H 6.520276 8.504374 4.881304 3.491962 7.321252 40 H 5.048288 7.074806 2.508211 5.652096 6.090934 41 H 4.104040 4.282641 4.916498 10.620899 4.393513 42 H 7.047731 6.010619 8.270984 14.835605 6.974901 43 H 6.678211 5.999569 7.427547 14.627649 6.913168 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142531 3.746151 46 H 5.570234 6.812839 2.964506 9.588497 6.541280 47 H 6.602706 7.828140 3.475377 10.541080 7.667524 48 H 6.034203 6.809736 4.161723 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349265 19 C 10.221011 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317521 6.466843 6.131351 6.768046 22 C 9.116556 7.394227 7.528694 7.325894 7.875908 23 C 9.111736 7.595102 7.563946 7.518566 7.907937 24 C 8.235282 6.768332 6.540719 6.572193 6.834911 25 C 7.275244 5.577287 5.290906 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165971 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700143 37 H 8.499238 6.460301 6.755595 6.299393 7.056410 38 H 9.950476 8.249563 8.489067 8.260851 8.862815 39 H 8.485686 7.238742 6.889358 7.048738 7.169129 40 H 6.736970 5.109271 4.582955 4.582311 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191295 6.119749 43 H 4.920563 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324444 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846617 6.941168 8.667674 6.993571 33 H 5.682926 7.575811 7.146218 11.145552 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024121 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640948 9.537847 9.292105 8.082241 7.010788 28 C 10.027325 10.922804 10.652760 9.422820 8.377759 29 C 10.787116 11.783688 11.641017 10.465432 9.337207 30 C 10.268329 11.367646 11.388506 10.305494 9.085035 31 C 8.911248 10.036676 10.119141 9.086597 7.831767 32 H 7.742218 8.164415 7.888670 7.145760 6.668374 33 H 8.991495 9.939586 9.986761 9.087216 8.046031 34 H 5.048914 5.935818 5.782127 4.674048 3.489228 35 H 6.796926 8.063655 8.385673 7.525536 6.151839 36 H 2.940212 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334654 6.366735 42 H 11.866051 12.850359 12.678665 11.483591 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964482 44 H 7.016476 8.170928 8.492102 7.731323 6.503120 45 H 5.328557 6.429562 6.742492 6.043620 4.859905 46 H 6.422600 7.400979 7.263573 6.095628 4.868596 47 H 6.813660 7.961508 8.092926 7.108694 5.797745 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260301 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820751 3.430400 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274264 9.082173 10.454839 11.099898 10.456304 38 H 9.984005 10.556224 11.941821 12.773664 12.313378 39 H 8.093602 8.125629 9.411446 10.547158 10.529597 40 H 5.852829 6.089154 7.434669 8.441324 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888535 4.860063 0.000000 35 H 2.817954 7.099216 4.752653 3.499155 0.000000 36 H 7.822145 8.645532 8.506098 5.201000 5.216192 37 H 9.076263 8.204494 9.175983 5.577197 6.812330 38 H 10.968143 8.909810 10.780425 6.957710 8.937257 39 H 9.388500 7.201504 9.357879 4.970940 8.063243 40 H 7.082241 6.331621 7.461527 2.719891 5.603257 41 H 3.370755 5.081268 3.987893 3.169895 4.529553 42 H 3.392128 7.823609 4.583125 6.932386 6.068620 43 H 2.137027 7.935712 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273944 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753648 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745224 10.012460 7.276035 5.403240 42 H 11.085201 12.184461 13.844614 11.523560 9.463380 43 H 9.702895 11.103599 13.066258 11.494733 9.198120 44 H 5.982640 7.017742 8.972892 8.257075 6.076026 45 H 4.760325 5.417561 7.242162 6.630676 4.570587 46 H 5.820738 6.868738 8.433148 6.315170 3.972598 47 H 5.435605 7.015761 8.903290 7.513991 5.114648 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563345 5.200210 4.599525 4.427169 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921923989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378184189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3123 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000309 -0.000003036 -0.000002111 2 9 -0.000000298 -0.000001443 -0.000001013 3 9 0.000002440 0.000002880 0.000001463 4 8 0.000000695 0.000000892 0.000000341 5 7 -0.000001715 0.000000671 0.000001000 6 7 -0.000002330 0.000001192 0.000001625 7 7 -0.000002762 0.000002281 0.000002181 8 7 0.000000387 -0.000000973 -0.000000625 9 7 -0.000000285 0.000001544 0.000001258 10 6 -0.000002875 0.000002252 0.000002199 11 6 -0.000002168 0.000001334 0.000001420 12 6 -0.000001342 -0.000000312 0.000000177 13 6 0.000000207 -0.000000198 -0.000000133 14 6 0.000000848 -0.000001191 -0.000001070 15 6 0.000002392 -0.000001015 -0.000001316 16 6 0.000000362 -0.000001646 -0.000001214 17 6 -0.000000472 -0.000002756 -0.000001815 18 6 -0.000000124 -0.000001450 -0.000001028 19 6 -0.000000321 0.000001095 0.000000807 20 6 -0.000000220 -0.000000831 -0.000000540 21 6 -0.000001022 -0.000001284 -0.000000741 22 6 -0.000001095 -0.000000668 -0.000000211 23 6 -0.000000240 0.000000388 0.000000354 24 6 0.000000573 0.000000867 0.000000474 25 6 0.000000504 0.000000277 0.000000030 26 6 0.000000605 0.000000399 0.000000120 27 6 0.000001453 0.000001406 0.000000649 28 6 0.000001764 0.000001847 0.000000762 29 6 0.000001352 0.000001159 0.000000506 30 6 0.000000752 -0.000000000 -0.000000128 31 6 0.000000345 -0.000000265 -0.000000487 32 1 -0.000003007 0.000002929 0.000002847 33 1 -0.000002070 0.000000863 0.000001149 34 1 0.000000462 0.000000479 0.000000261 35 1 0.000000481 -0.000001883 -0.000001457 36 1 -0.000000909 -0.000003291 -0.000002149 37 1 -0.000001613 -0.000002152 -0.000001146 38 1 -0.000001668 -0.000001042 -0.000000316 39 1 0.000001135 0.000001740 0.000000957 40 1 0.000001199 0.000000614 0.000000152 41 1 0.000001661 0.000001942 0.000001035 42 1 0.000001748 0.000001449 0.000000630 43 1 0.000000524 -0.000000582 -0.000000498 44 1 -0.000001768 -0.000000980 -0.000000242 45 1 -0.000001713 -0.000000663 -0.000000027 46 1 0.000002815 -0.000000310 -0.000000901 47 1 0.000002846 -0.000001770 -0.000001978 48 1 0.000002774 -0.000000755 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001412 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 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -3.18D-12 DEPred=-9.23D-12 R= 3.45D-01 Trust test= 3.45D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.44501442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00001 0.00001 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.118123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972882 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437555 9.519137 0.032418 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078648 10.843444 5.978889 7 7 0 2.756056 12.416618 4.498229 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289775 11.927158 10 6 0 3.051729 11.639095 5.571725 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367156 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760552 11.221765 20 6 0 0.115651 6.462881 8.663408 21 6 0 -0.086658 6.433754 10.050954 22 6 0 0.860679 5.874087 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257464 5.370844 8.971708 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782143 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139861 32 1 0 4.009168 11.663280 6.073704 33 1 0 0.888004 12.447578 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099965 8.970158 37 1 0 -0.983361 6.870277 10.480065 38 1 0 0.701962 5.856553 11.966867 39 1 0 3.172415 4.956758 8.560392 40 1 0 1.461721 5.952134 7.064905 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507700 10.988528 -0.889978 43 1 0 -1.569449 11.556203 0.430763 44 1 0 -0.968703 11.062311 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497197 2.810642 0.000000 6 N 5.873978 5.190198 6.102714 3.050001 1.348857 7 N 7.592664 5.337440 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624358 13.066383 8.946687 10.038203 10 C 7.160625 5.850436 5.962831 3.965369 2.078518 11 C 6.566328 4.031926 4.998054 3.704683 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659501 10.782499 6.017755 6.920562 22 C 6.077383 9.882372 11.564401 6.897506 7.821468 23 C 6.762400 10.152214 11.145259 6.701485 7.876076 24 C 6.290490 9.251946 9.856554 5.552313 7.035952 25 C 4.973135 7.936501 8.936845 4.422025 6.025509 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942153 6.924680 6.600337 4.689058 3.120254 33 H 6.760056 3.424428 4.751316 4.184297 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663763 11.308069 6.518870 7.163514 38 H 6.780963 10.743012 12.603883 7.916836 8.661678 39 H 7.116278 9.699078 9.699570 5.747079 7.376922 40 H 4.908823 7.322816 7.945541 3.584576 5.552002 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128066 2.311030 6.100186 3.362675 2.074789 45 H 3.458548 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385690 6.632688 3.925127 5.936079 48 H 4.644693 3.483510 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019415 11.061529 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746163 0.000000 11 C 2.204717 1.319584 5.592610 11.178428 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460159 13 C 3.273616 4.331232 2.941162 9.944813 4.230186 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820098 3.160438 10.332964 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933972 7.965187 2.304645 7.761420 7.254173 18 C 5.140750 7.267129 1.375900 6.858050 6.437800 19 C 8.085525 10.192695 6.473621 1.162818 8.901590 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380880 8.643404 3.723888 4.831690 7.550400 22 C 7.094439 9.343247 4.867315 3.508665 8.145979 23 C 7.033801 9.216205 5.076317 2.592560 7.976335 24 C 6.240055 8.360834 4.238350 3.511626 7.175075 25 C 5.423028 7.579012 2.857529 4.834713 6.499637 26 C 3.993677 4.247011 4.401534 11.272722 4.574373 27 C 4.330989 4.251174 5.169165 11.432373 4.625694 28 C 5.405795 4.795030 6.524594 12.744365 5.455648 29 C 6.107707 5.300735 7.194160 13.836081 6.161869 30 C 5.873904 5.293122 6.667718 13.713276 6.122773 31 C 4.886860 4.789390 5.334115 12.496520 5.381593 32 H 2.099530 2.149402 6.262755 9.416418 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794658 8.857561 3.347899 7.720115 8.104392 37 H 6.739624 8.973711 4.064446 5.637740 7.944518 38 H 7.913294 10.150581 5.828676 3.485938 8.936276 39 H 6.520242 8.504354 4.881305 3.491963 7.321224 40 H 5.048262 7.074793 2.508213 5.652096 6.090914 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047714 6.010601 8.270986 14.835606 6.974879 43 H 6.678199 5.999549 7.427547 14.627644 6.913150 44 H 3.256402 3.979086 4.063084 10.900265 4.124872 45 H 2.506532 4.195760 2.736954 9.142502 3.746152 46 H 5.570232 6.812843 2.964518 9.588521 6.541281 47 H 6.602706 7.828141 3.475387 10.541103 7.667525 48 H 6.034199 6.809734 4.161730 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220997 8.882950 8.861722 8.894292 9.233810 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253114 6.317514 6.466843 6.131351 6.768053 22 C 9.116553 7.394216 7.528692 7.325895 7.875918 23 C 9.111726 7.595085 7.563942 7.518568 7.907952 24 C 8.235268 6.768312 6.540714 6.572196 6.834929 25 C 7.275234 5.577270 5.290902 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499245 6.460299 6.755597 6.299392 7.056412 38 H 9.950475 8.249553 8.489066 8.260851 8.862823 39 H 8.485667 7.238718 6.889351 7.048742 7.169150 40 H 6.736957 5.109251 4.582949 4.582316 4.738388 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846648 6.941185 8.667663 6.993581 33 H 5.682926 7.575820 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578391 43 H 6.506572 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860296 3.476799 8.050770 4.410010 46 H 2.756531 4.804554 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598737 48 H 3.435112 5.728534 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640952 9.537851 9.292107 8.082242 7.010789 28 C 10.027329 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742238 8.164427 7.888666 7.145743 6.668364 33 H 8.991492 9.939580 9.986751 9.087204 8.046022 34 H 5.048919 5.935821 5.782127 4.674045 3.489225 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973120 8.595520 7.334656 6.366737 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999374 12.151551 12.255779 11.218363 9.964481 44 H 7.016462 8.170909 8.492080 7.731300 6.503100 45 H 5.328547 6.429545 6.742468 6.043592 4.859881 46 H 6.422612 7.400995 7.263594 6.095651 4.868617 47 H 6.813666 7.961519 8.092944 7.108716 5.797765 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260278 7.057575 7.125567 33 H 3.000167 3.427936 3.797850 3.820752 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016894 9.192565 37 H 8.274266 9.082178 10.454844 11.099900 10.456303 38 H 9.984005 10.556228 11.941825 12.773666 12.313377 39 H 8.093598 8.125629 9.411447 10.547157 10.529595 40 H 5.852827 6.089154 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421687 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645571 8.506109 5.201007 5.216192 37 H 9.076262 8.204525 9.175983 5.577204 6.812325 38 H 10.968140 8.909829 10.780419 6.957714 8.937253 39 H 9.388496 7.201472 9.357864 4.970934 8.063244 40 H 7.082240 6.331600 7.461517 2.719883 5.603260 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823582 4.583125 6.932386 6.068623 43 H 2.137027 7.935692 3.984623 6.554314 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593531 3.805503 2.543554 3.046175 46 H 4.263643 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768076 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745231 10.012468 7.276036 5.403239 42 H 11.085206 12.184463 13.844615 11.523561 9.463382 43 H 9.702901 11.103597 13.066254 11.494730 9.198120 44 H 5.982648 7.017732 8.972875 8.257050 6.076006 45 H 4.760344 5.417559 7.242147 6.630643 4.570561 46 H 5.820733 6.868745 8.433162 6.315197 3.972623 47 H 5.435593 7.015761 8.903299 7.514018 5.114672 48 H 6.733540 8.114915 9.912833 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921419772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377679957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000021 -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3026 2454. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000003040 -0.000002111 2 9 -0.000000307 -0.000001458 -0.000000915 3 9 0.000002407 0.000002893 0.000001475 4 8 0.000000721 0.000000739 0.000000448 5 7 -0.000002173 0.000000728 0.000000967 6 7 -0.000002192 0.000001500 0.000001452 7 7 -0.000002673 0.000002176 0.000002296 8 7 0.000000368 -0.000000903 -0.000000853 9 7 -0.000000339 0.000001585 0.000001198 10 6 -0.000002509 0.000002244 0.000002372 11 6 -0.000002247 0.000001184 0.000001463 12 6 -0.000001373 -0.000000346 0.000000032 13 6 0.000000188 -0.000000075 -0.000000113 14 6 0.000000835 -0.000001211 -0.000001085 15 6 0.000002408 -0.000000997 -0.000001321 16 6 0.000000340 -0.000001607 -0.000001259 17 6 -0.000000571 -0.000002584 -0.000001759 18 6 -0.000000141 -0.000001535 -0.000001055 19 6 -0.000000472 0.000001135 0.000000690 20 6 -0.000000173 -0.000000860 -0.000000565 21 6 -0.000000970 -0.000001326 -0.000000613 22 6 -0.000000889 -0.000000745 -0.000000295 23 6 -0.000000223 0.000000393 0.000000404 24 6 0.000000500 0.000000884 0.000000659 25 6 0.000000651 0.000000216 0.000000058 26 6 0.000000684 0.000000274 0.000000028 27 6 0.000001352 0.000001437 0.000000704 28 6 0.000001746 0.000001795 0.000000922 29 6 0.000001483 0.000001122 0.000000419 30 6 0.000000741 0.000000022 -0.000000182 31 6 0.000000370 -0.000000413 -0.000000279 32 1 -0.000002988 0.000002975 0.000002863 33 1 -0.000002074 0.000000886 0.000001141 34 1 0.000000581 0.000000473 0.000000193 35 1 0.000000441 -0.000001882 -0.000001467 36 1 -0.000000910 -0.000003304 -0.000002126 37 1 -0.000001639 -0.000002131 -0.000001130 38 1 -0.000001676 -0.000001031 -0.000000373 39 1 0.000001086 0.000001743 0.000000961 40 1 0.000001178 0.000000612 0.000000131 41 1 0.000001606 0.000002016 0.000001017 42 1 0.000001741 0.000001464 0.000000607 43 1 0.000000449 -0.000000544 -0.000000523 44 1 -0.000001794 -0.000000935 -0.000000277 45 1 -0.000001730 -0.000000695 -0.000000071 46 1 0.000002799 -0.000000309 -0.000000918 47 1 0.000002844 -0.000001790 -0.000001983 48 1 0.000002789 -0.000000776 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001411 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 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= 2.86D-11 DEPred=-5.12D-12 R=-5.60D+00 Trust test=-5.60D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.06047384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.847614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972917 6.691895 2 9 0 -2.042504 10.785543 2.824361 3 9 0 2.437563 9.519136 0.032424 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088603 11.135388 5.110542 6 7 0 2.078624 10.843470 5.978908 7 7 0 2.756049 12.416627 4.498238 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815698 4.289731 11.927139 10 6 0 3.051709 11.639117 5.571747 11 6 0 1.512231 12.064741 4.232920 12 6 0 -0.149034 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294504 8.052839 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760518 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433762 10.050955 22 6 0 0.860689 5.874084 10.893466 23 6 0 2.039614 5.337477 10.355796 24 6 0 2.257454 5.370817 8.971696 25 6 0 1.301093 5.929637 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361941 10.624944 0.121472 30 6 0 -0.782145 10.938167 0.849585 31 6 0 -0.919451 10.450133 2.139852 32 1 0 4.009140 11.663310 6.073739 33 1 0 0.888011 12.447572 3.438004 34 1 0 0.883796 7.976154 5.342368 35 1 0 -2.247597 8.940680 4.114300 36 1 0 -2.738603 7.100013 8.970175 37 1 0 -0.983340 6.870299 10.480070 38 1 0 0.701978 5.856555 11.966864 39 1 0 3.172397 4.956716 8.560376 40 1 0 1.461707 5.952113 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988509 -0.889986 43 1 0 -1.569455 11.556177 0.430746 44 1 0 -0.968715 11.062318 4.851975 45 1 0 -0.299209 10.072565 6.164122 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257134 6.472962 3.592364 48 1 0 -1.339858 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876310 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402615 3.892666 5.497203 2.810639 0.000000 6 N 5.873941 5.190204 6.102734 3.050005 1.348857 7 N 7.592635 5.337454 5.332952 4.367315 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323691 9 N 9.347557 12.624368 13.066375 8.946687 10.038230 10 C 7.160590 5.850447 5.962851 3.965367 2.078519 11 C 6.566304 4.031938 4.998051 3.704672 1.346617 12 C 4.052635 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850731 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508576 12.173119 7.912797 9.039724 20 C 3.981366 7.578753 9.445941 4.705141 5.949939 21 C 4.703011 8.659505 10.782491 6.017749 6.920561 22 C 6.077384 9.882379 11.564392 6.897501 7.821475 23 C 6.762400 10.152223 11.145252 6.701485 7.876095 24 C 6.290489 9.251953 9.856550 5.552317 7.035980 25 C 4.973135 7.936507 8.936841 4.422029 6.025531 26 C 5.250405 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584564 29 C 7.841010 3.621154 2.353497 4.939728 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942115 6.924690 6.600365 4.689059 3.120255 33 H 6.760040 3.424444 4.751297 4.184283 2.135286 34 H 4.108079 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017332 6.769676 37 H 4.429222 8.663767 11.308060 6.518861 7.163502 38 H 6.780965 10.743020 12.603873 7.916829 8.661680 39 H 7.116277 9.699087 9.699568 5.747088 7.376960 40 H 4.908821 7.322820 7.945541 3.584587 5.552031 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128047 2.311027 6.100181 3.362675 2.074790 45 H 3.458513 3.834243 6.737502 2.732535 2.040991 46 H 4.225579 4.648896 5.545413 2.588090 5.124800 47 H 3.521834 4.385687 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019444 11.061549 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746187 0.000000 11 C 2.204717 1.319584 5.592614 11.178450 2.084132 12 C 2.423553 3.593246 3.340199 9.959942 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230188 14 C 4.587164 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160427 10.332942 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928007 17 C 5.933938 7.965160 2.304646 7.761420 7.254139 18 C 5.140738 7.267117 1.375900 6.858049 6.437785 19 C 8.085551 10.192711 6.473620 1.162818 8.901609 20 C 5.499939 7.730936 2.454549 5.391183 6.706129 21 C 6.380869 8.643393 3.723888 4.831690 7.550383 22 C 7.094438 9.343243 4.867315 3.508665 8.145972 23 C 7.033821 9.216215 5.076317 2.592560 7.976348 24 C 6.240088 8.360854 4.238349 3.511625 7.175102 25 C 5.423054 7.579026 2.857527 4.834712 6.499656 26 C 3.993688 4.247017 4.401535 11.272725 4.574384 27 C 4.331005 4.251177 5.169163 11.432371 4.625708 28 C 5.405814 4.795040 6.524592 12.744361 5.455668 29 C 6.107725 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713280 6.122792 31 C 4.886871 4.789403 5.334116 12.496526 5.381607 32 H 2.099530 2.149402 6.262754 9.416442 1.081321 33 H 3.232165 2.148167 6.087736 12.132070 3.144527 34 H 3.170851 4.892411 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794617 8.857528 3.347899 7.720115 8.104350 37 H 6.739598 8.973690 4.064448 5.637740 7.944488 38 H 7.913286 10.150573 5.828676 3.485938 8.936262 39 H 6.520291 8.504386 4.881303 3.491962 7.321267 40 H 5.048300 7.074815 2.508210 5.652096 6.090946 41 H 4.104041 4.282639 4.916497 10.620898 4.393514 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627651 6.913171 44 H 3.256401 3.979089 4.063099 10.900298 4.124873 45 H 2.506529 4.195760 2.736970 9.142537 3.746151 46 H 5.570236 6.812839 2.964503 9.588491 6.541281 47 H 6.602706 7.828140 3.475374 10.541075 7.667525 48 H 6.034204 6.809735 4.161721 11.278795 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730086 4.783748 3.914677 4.694592 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221016 8.882975 8.861728 8.894289 9.233788 20 C 7.277393 5.294035 5.231030 4.918119 5.468130 21 C 8.253112 6.317522 6.466842 6.131351 6.768044 22 C 9.116557 7.394229 7.528694 7.325894 7.875906 23 C 9.111741 7.595107 7.563947 7.518565 7.907933 24 C 8.235289 6.768339 6.540721 6.572193 6.834906 25 C 7.275249 5.577293 5.290908 5.211967 5.527396 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072155 5.684335 5.842791 4.953398 5.700146 37 H 8.499235 6.460299 6.755594 6.299393 7.056410 38 H 9.950476 8.249564 8.489067 8.260851 8.862813 39 H 8.485696 7.238750 6.889362 7.048738 7.169124 40 H 6.736978 5.109278 4.582958 4.582311 4.738364 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709678 7.846609 6.941166 8.667681 6.993572 33 H 5.682925 7.575808 7.146217 11.145556 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859638 42 H 7.645709 10.047732 9.610018 13.848982 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095145 4.964204 9.808037 6.071052 45 H 2.547178 3.860275 3.476802 8.050804 4.410027 46 H 2.756530 4.804559 4.176135 8.526361 5.058089 47 H 2.705174 4.535848 4.423699 9.433424 5.598724 48 H 3.435112 5.728540 5.400638 10.196868 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292104 8.082242 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742214 8.164414 7.888676 7.145771 6.668383 33 H 8.991495 9.939588 9.986765 9.087222 8.046036 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973111 8.595515 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255783 11.218367 9.964484 44 H 7.016478 8.170931 8.492108 7.731330 6.503125 45 H 5.328558 6.429565 6.742498 6.043628 4.859913 46 H 6.422598 7.400976 7.263568 6.095622 4.868590 47 H 6.813659 7.961505 8.092922 7.108688 5.797739 48 H 7.822454 8.914987 8.895384 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260303 7.057602 7.125590 33 H 3.000160 3.427920 3.797836 3.820747 3.430399 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274263 9.082171 10.454837 11.099897 10.456303 38 H 9.984004 10.556222 11.941819 12.773663 12.313378 39 H 8.093604 8.125631 9.411447 10.547159 10.529599 40 H 5.852832 6.089156 7.434671 8.441326 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443940 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817955 7.099217 4.752653 3.499154 0.000000 36 H 7.822143 8.645522 8.506093 5.200998 5.216192 37 H 9.076262 8.204485 9.175981 5.577195 6.812331 38 H 10.968143 8.909807 10.780425 6.957708 8.937258 39 H 9.388502 7.201521 9.357886 4.970943 8.063243 40 H 7.082243 6.331634 7.461533 2.719895 5.603257 41 H 3.370755 5.081269 3.987887 3.169894 4.529554 42 H 3.392128 7.823612 4.583121 6.932386 6.068621 43 H 2.137027 7.935715 3.984636 6.554314 4.568290 44 H 2.780793 5.160712 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046169 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506652 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745221 10.012457 7.276037 5.403242 42 H 11.085200 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103599 13.066259 11.494735 9.198122 44 H 5.982636 7.017742 8.972895 8.257083 6.076033 45 H 4.760319 5.417560 7.242163 6.630685 4.570596 46 H 5.820740 6.868737 8.433145 6.315163 3.972592 47 H 5.435610 7.015762 8.903289 7.513984 5.114640 48 H 6.733548 8.114913 9.912823 8.025285 5.639142 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465203 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922148339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378408506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000322 -0.000003041 -0.000002113 2 9 -0.000000334 -0.000001430 -0.000000989 3 9 0.000002424 0.000002885 0.000001468 4 8 0.000000672 0.000000870 0.000000364 5 7 -0.000001796 0.000000623 0.000001011 6 7 -0.000002317 0.000001220 0.000001599 7 7 -0.000002689 0.000002268 0.000002244 8 7 0.000000349 -0.000000950 -0.000000629 9 7 -0.000000301 0.000001550 0.000001244 10 6 -0.000002832 0.000002284 0.000002171 11 6 -0.000002197 0.000001331 0.000001421 12 6 -0.000001391 -0.000000306 0.000000175 13 6 0.000000241 -0.000000153 -0.000000140 14 6 0.000000866 -0.000001201 -0.000001071 15 6 0.000002415 -0.000001028 -0.000001320 16 6 0.000000401 -0.000001645 -0.000001232 17 6 -0.000000461 -0.000002767 -0.000001785 18 6 -0.000000131 -0.000001448 -0.000001045 19 6 -0.000000213 0.000001032 0.000000901 20 6 -0.000000211 -0.000000842 -0.000000559 21 6 -0.000001032 -0.000001275 -0.000000747 22 6 -0.000001150 -0.000000643 -0.000000181 23 6 -0.000000271 0.000000408 0.000000355 24 6 0.000000565 0.000000881 0.000000381 25 6 0.000000473 0.000000288 0.000000020 26 6 0.000000675 0.000000358 0.000000091 27 6 0.000001418 0.000001425 0.000000652 28 6 0.000001746 0.000001833 0.000000813 29 6 0.000001417 0.000001130 0.000000485 30 6 0.000000753 0.000000021 -0.000000174 31 6 0.000000384 -0.000000319 -0.000000420 32 1 -0.000003019 0.000002926 0.000002840 33 1 -0.000002078 0.000000867 0.000001141 34 1 0.000000479 0.000000493 0.000000231 35 1 0.000000469 -0.000001876 -0.000001455 36 1 -0.000000911 -0.000003295 -0.000002152 37 1 -0.000001614 -0.000002151 -0.000001142 38 1 -0.000001665 -0.000001045 -0.000000304 39 1 0.000001159 0.000001730 0.000000957 40 1 0.000001203 0.000000614 0.000000161 41 1 0.000001629 0.000001961 0.000001020 42 1 0.000001743 0.000001457 0.000000624 43 1 0.000000495 -0.000000559 -0.000000508 44 1 -0.000001742 -0.000000990 -0.000000232 45 1 -0.000001703 -0.000000656 -0.000000048 46 1 0.000002802 -0.000000301 -0.000000904 47 1 0.000002832 -0.000001780 -0.000001975 48 1 0.000002772 -0.000000756 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001411 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 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= -4.46D-11 DEPred=-7.85D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.55906584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.771012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691884 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843446 5.978890 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927157 10 6 0 3.051727 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759746 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433756 10.050954 22 6 0 0.860681 5.874088 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370841 8.971707 25 6 0 1.301099 5.929651 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099968 8.970159 37 1 0 -0.983359 6.870281 10.480065 38 1 0 0.701964 5.856556 11.966867 39 1 0 3.172413 4.956753 8.560391 40 1 0 1.461719 5.952130 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497196 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624359 13.066383 8.946687 10.038205 10 C 7.160623 5.850437 5.962832 3.965370 2.078518 11 C 6.566326 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173126 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659501 10.782498 6.017754 6.920561 22 C 6.077383 9.882373 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936502 8.936845 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942150 6.924681 6.600338 4.689059 3.120254 33 H 6.760055 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769702 37 H 4.429220 8.663762 11.308068 6.518869 7.163511 38 H 6.780963 10.743012 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699571 5.747081 7.376926 40 H 4.908823 7.322817 7.945543 3.584578 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458545 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928016 17 C 5.933969 7.965185 2.304645 7.761420 7.254171 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085527 10.192696 6.473621 1.162818 8.901591 20 C 5.499938 7.730940 2.454549 5.391183 6.706134 21 C 6.380878 8.643402 3.723888 4.831690 7.550397 22 C 7.094437 9.343246 4.867315 3.508665 8.145977 23 C 7.033803 9.216206 5.076317 2.592560 7.976336 24 C 6.240059 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579014 2.857529 4.834713 6.499640 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432373 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416420 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794655 8.857559 3.347899 7.720115 8.104388 37 H 6.739620 8.973707 4.064446 5.637740 7.944514 38 H 7.913292 10.150579 5.828675 3.485938 8.936273 39 H 6.520247 8.504358 4.881305 3.491963 7.321229 40 H 5.048267 7.074797 2.508213 5.652096 6.090919 41 H 4.104027 4.282644 4.916500 10.620904 4.393504 42 H 7.047715 6.010602 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256401 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195760 2.736955 9.142504 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541281 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220999 8.882952 8.861722 8.894292 9.233809 20 C 7.277391 5.294024 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768052 22 C 9.116552 7.394216 7.528692 7.325895 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907951 24 C 8.235271 6.768314 6.540715 6.572196 6.834928 25 C 7.275236 5.577272 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700137 37 H 8.499243 6.460297 6.755596 6.299391 7.056413 38 H 9.950474 8.249552 8.489066 8.260851 8.862823 39 H 8.485671 7.238721 6.889353 7.048742 7.169149 40 H 6.736961 5.109255 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780871 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846645 6.941183 8.667664 6.993580 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375471 5.095152 4.964196 9.808009 6.071036 45 H 2.547183 3.860294 3.476799 8.050772 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535837 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010789 28 C 10.027328 10.922808 10.652762 9.422823 8.377762 29 C 10.787118 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085036 31 C 8.911247 10.036674 10.119139 9.086595 7.831767 32 H 7.742235 8.164425 7.888666 7.145746 6.668367 33 H 8.991491 9.939580 9.986752 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796923 8.063652 8.385672 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016463 8.170910 8.492082 7.731303 6.503102 45 H 5.328547 6.429546 6.742470 6.043595 4.859884 46 H 6.422611 7.400994 7.263593 6.095650 4.868615 47 H 6.813666 7.961518 8.092943 7.108714 5.797763 48 H 7.822462 8.914999 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820751 3.430393 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274265 9.082177 10.454842 11.099899 10.456302 38 H 9.984005 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089155 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822150 8.645567 8.506108 5.201006 5.216192 37 H 9.076261 8.204520 9.175981 5.577202 6.812325 38 H 10.968140 8.909825 10.780418 6.957713 8.937253 39 H 9.388497 7.201478 9.357867 4.970936 8.063245 40 H 7.082241 6.331605 7.461520 2.719886 5.603260 41 H 3.370755 5.081255 3.987907 3.169895 4.529554 42 H 3.392128 7.823584 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273945 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184462 13.844614 11.523562 9.463383 43 H 9.702900 11.103596 13.066254 11.494731 9.198122 44 H 5.982647 7.017731 8.972875 8.257053 6.076010 45 H 4.760342 5.417557 7.242147 6.630647 4.570565 46 H 5.820733 6.868745 8.433161 6.315195 3.972621 47 H 5.435595 7.015762 8.903299 7.514016 5.114669 48 H 6.733541 8.114915 9.912833 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921289356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377549556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1323 702. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000140 -0.000003062 -0.000002138 2 9 -0.000000300 -0.000001457 -0.000000930 3 9 0.000002437 0.000002887 0.000001448 4 8 0.000000683 0.000000737 0.000000458 5 7 -0.000002148 0.000000768 0.000000954 6 7 -0.000002240 0.000001497 0.000001428 7 7 -0.000002630 0.000002200 0.000002281 8 7 0.000000363 -0.000000841 -0.000001049 9 7 -0.000000421 0.000001635 0.000001123 10 6 -0.000002494 0.000002241 0.000002383 11 6 -0.000002338 0.000001118 0.000001486 12 6 -0.000001383 -0.000000342 0.000000038 13 6 0.000000200 -0.000000018 -0.000000157 14 6 0.000000803 -0.000001219 -0.000001021 15 6 0.000002412 -0.000000994 -0.000001327 16 6 0.000000268 -0.000001584 -0.000001287 17 6 -0.000000679 -0.000002543 -0.000001767 18 6 -0.000000171 -0.000001568 -0.000000935 19 6 -0.000000209 0.000000976 0.000000920 20 6 -0.000000152 -0.000000864 -0.000000581 21 6 -0.000000986 -0.000001327 -0.000000550 22 6 -0.000000959 -0.000000715 -0.000000260 23 6 -0.000000334 0.000000459 0.000000323 24 6 0.000000514 0.000000887 0.000000565 25 6 0.000000696 0.000000201 0.000000032 26 6 0.000000753 0.000000263 -0.000000018 27 6 0.000001255 0.000001463 0.000000756 28 6 0.000001745 0.000001764 0.000000992 29 6 0.000001511 0.000001121 0.000000376 30 6 0.000000684 0.000000043 -0.000000161 31 6 0.000000436 -0.000000478 -0.000000199 32 1 -0.000002975 0.000002976 0.000002870 33 1 -0.000002059 0.000000893 0.000001150 34 1 0.000000606 0.000000481 0.000000181 35 1 0.000000471 -0.000001914 -0.000001459 36 1 -0.000000915 -0.000003318 -0.000002095 37 1 -0.000001657 -0.000002122 -0.000001126 38 1 -0.000001668 -0.000001036 -0.000000349 39 1 0.000001116 0.000001729 0.000000965 40 1 0.000001178 0.000000615 0.000000101 41 1 0.000001600 0.000002029 0.000000999 42 1 0.000001741 0.000001475 0.000000585 43 1 0.000000437 -0.000000532 -0.000000533 44 1 -0.000001752 -0.000000957 -0.000000258 45 1 -0.000001726 -0.000000685 -0.000000091 46 1 0.000002789 -0.000000309 -0.000000925 47 1 0.000002852 -0.000001790 -0.000001987 48 1 0.000002788 -0.000000788 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001411 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 0.000000055 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= 4.96D-11 DEPred=-6.77D-12 R=-7.32D+00 Trust test=-7.32D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.35454110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.750237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972919 6.691896 2 9 0 -2.042504 10.785542 2.824360 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088602 11.135389 5.110542 6 7 0 2.078622 10.843472 5.978908 7 7 0 2.756048 12.416629 4.498239 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815698 4.289728 11.927138 10 6 0 3.051708 11.639119 5.571748 11 6 0 1.512230 12.064742 4.232920 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039722 7.759750 19 6 0 3.020128 4.760516 11.221749 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874085 10.893466 23 6 0 2.039614 5.337476 10.355796 24 6 0 2.257453 5.370814 8.971696 25 6 0 1.301092 5.929636 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938166 0.849585 31 6 0 -0.919450 10.450132 2.139852 32 1 0 4.009139 11.663313 6.073740 33 1 0 0.888010 12.447572 3.438003 34 1 0 0.883797 7.976155 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100016 8.970176 37 1 0 -0.983339 6.870301 10.480071 38 1 0 0.701980 5.856556 11.966864 39 1 0 3.172395 4.956712 8.560375 40 1 0 1.461705 5.952110 7.064896 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892666 5.497203 2.810639 0.000000 6 N 5.873939 5.190204 6.102735 3.050005 1.348857 7 N 7.592633 5.337454 5.332953 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624369 13.066375 8.946687 10.038232 10 C 7.160589 5.850447 5.962852 3.965368 2.078519 11 C 6.566302 4.031938 4.998051 3.704672 1.346617 12 C 4.052634 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508576 12.173119 7.912798 9.039726 20 C 3.981366 7.578753 9.445941 4.705141 5.949940 21 C 4.703011 8.659505 10.782490 6.017748 6.920561 22 C 6.077384 9.882379 11.564391 6.897500 7.821475 23 C 6.762400 10.152223 11.145251 6.701485 7.876097 24 C 6.290489 9.251954 9.856550 5.552318 7.035982 25 C 4.973135 7.936507 8.936841 4.422029 6.025533 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621155 2.353497 4.939727 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942113 6.924690 6.600366 4.689059 3.120255 33 H 6.760039 3.424444 4.751297 4.184283 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607933 6.017332 6.769675 37 H 4.429223 8.663766 11.308059 6.518860 7.163501 38 H 6.780965 10.743020 12.603872 7.916829 8.661680 39 H 7.116277 9.699087 9.699568 5.747089 7.376963 40 H 4.908821 7.322820 7.945541 3.584588 5.552034 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128045 2.311027 6.100181 3.362675 2.074790 45 H 3.458512 3.834243 6.737501 2.732535 2.040991 46 H 4.225580 4.648896 5.545414 2.588090 5.124800 47 H 3.521835 4.385687 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341139 0.000000 9 N 9.019447 11.061551 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746189 0.000000 11 C 2.204717 1.319584 5.592614 11.178452 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928007 17 C 5.933937 7.965159 2.304646 7.761421 7.254138 18 C 5.140738 7.267117 1.375900 6.858050 6.437785 19 C 8.085553 10.192713 6.473620 1.162818 8.901612 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380868 8.643393 3.723889 4.831690 7.550383 22 C 7.094438 9.343243 4.867315 3.508665 8.145972 23 C 7.033822 9.216217 5.076317 2.592560 7.976349 24 C 6.240092 8.360856 4.238349 3.511625 7.175105 25 C 5.423057 7.579028 2.857528 4.834713 6.499659 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405814 4.795040 6.524592 12.744361 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873918 5.293141 6.667718 13.713281 6.122793 31 C 4.886872 4.789404 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262755 9.416445 1.081321 33 H 3.232165 2.148167 6.087736 12.132072 3.144527 34 H 3.170852 4.892411 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794616 8.857527 3.347900 7.720116 8.104348 37 H 6.739596 8.973688 4.064448 5.637740 7.944486 38 H 7.913286 10.150572 5.828676 3.485938 8.936261 39 H 6.520295 8.504390 4.881304 3.491962 7.321271 40 H 5.048305 7.074818 2.508210 5.652096 6.090950 41 H 4.104042 4.282639 4.916497 10.620898 4.393515 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627651 6.913171 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736970 9.142540 3.746150 46 H 5.570236 6.812839 2.964502 9.588490 6.541281 47 H 6.602707 7.828140 3.475373 10.541073 7.667525 48 H 6.034204 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783748 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221018 8.882977 8.861728 8.894289 9.233787 20 C 7.277393 5.294036 5.231031 4.918118 5.468129 21 C 8.253111 6.317522 6.466842 6.131351 6.768044 22 C 9.116557 7.394230 7.528694 7.325894 7.875905 23 C 9.111742 7.595108 7.563948 7.518565 7.907932 24 C 8.235291 6.768341 6.540722 6.572192 6.834905 25 C 7.275251 5.577294 5.290909 5.211966 5.527395 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499233 6.460298 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489067 8.260851 8.862812 39 H 8.485699 7.238752 6.889363 7.048738 7.169122 40 H 6.736981 5.109281 4.582959 4.582310 4.738362 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693796 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695244 0.000000 20 C 3.590086 2.536007 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418094 7.715334 32 H 6.709678 7.846608 6.941166 8.667684 6.993572 33 H 5.682925 7.575807 7.146217 11.145558 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268976 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095145 4.964204 9.808039 6.071053 45 H 2.547178 3.860274 3.476802 8.050806 4.410028 46 H 2.756530 4.804560 4.176135 8.526359 5.058088 47 H 2.705174 4.535849 4.423699 9.433422 5.598723 48 H 3.435112 5.728540 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640946 9.537845 9.292104 8.082242 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742213 8.164413 7.888678 7.145774 6.668386 33 H 8.991495 9.939588 9.986767 9.087224 8.046037 34 H 5.048912 5.935817 5.782127 4.674050 3.489230 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261087 5.278053 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334654 6.366736 42 H 11.866050 12.850357 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255784 11.218367 9.964484 44 H 7.016478 8.170931 8.492109 7.731332 6.503127 45 H 5.328559 6.429565 6.742500 6.043630 4.859915 46 H 6.422597 7.400975 7.263567 6.095620 4.868589 47 H 6.813658 7.961505 8.092920 7.108686 5.797737 48 H 7.822454 8.914987 8.895382 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460639 6.260304 7.057603 7.125591 33 H 3.000160 3.427919 3.797835 3.820747 3.430399 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454836 11.099896 10.456303 38 H 9.984004 10.556221 11.941818 12.773663 12.313378 39 H 8.093605 8.125632 9.411448 10.547159 10.529599 40 H 5.852832 6.089157 7.434671 8.441326 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822143 8.645521 8.506093 5.200998 5.216192 37 H 9.076262 8.204483 9.175980 5.577194 6.812331 38 H 10.968143 8.909805 10.780425 6.957708 8.937258 39 H 9.388503 7.201526 9.357889 4.970944 8.063243 40 H 7.082243 6.331638 7.461535 2.719897 5.603257 41 H 3.370755 5.081270 3.987886 3.169894 4.529554 42 H 3.392128 7.823613 4.583121 6.932386 6.068621 43 H 2.137027 7.935716 3.984636 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046170 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012456 7.276037 5.403243 42 H 11.085200 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103598 13.066259 11.494735 9.198122 44 H 5.982635 7.017741 8.972895 8.257085 6.076035 45 H 4.760318 5.417559 7.242164 6.630688 4.570599 46 H 5.820741 6.868737 8.433144 6.315160 3.972589 47 H 5.435610 7.015763 8.903288 7.513981 5.114638 48 H 6.733549 8.114913 9.912822 8.025283 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921778785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378038958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 613. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000356 -0.000003036 -0.000002101 2 9 -0.000000314 -0.000001435 -0.000000997 3 9 0.000002422 0.000002882 0.000001476 4 8 0.000000707 0.000000876 0.000000346 5 7 -0.000001739 0.000000650 0.000001007 6 7 -0.000002314 0.000001204 0.000001620 7 7 -0.000002734 0.000002269 0.000002217 8 7 0.000000411 -0.000000999 -0.000000542 9 7 -0.000000263 0.000001529 0.000001277 10 6 -0.000002853 0.000002264 0.000002180 11 6 -0.000002177 0.000001345 0.000001413 12 6 -0.000001378 -0.000000316 0.000000169 13 6 0.000000225 -0.000000176 -0.000000108 14 6 0.000000868 -0.000001201 -0.000001093 15 6 0.000002414 -0.000001019 -0.000001312 16 6 0.000000370 -0.000001645 -0.000001202 17 6 -0.000000412 -0.000002771 -0.000001814 18 6 -0.000000133 -0.000001446 -0.000001049 19 6 -0.000000345 0.000001109 0.000000784 20 6 -0.000000220 -0.000000833 -0.000000536 21 6 -0.000001019 -0.000001278 -0.000000793 22 6 -0.000001109 -0.000000661 -0.000000215 23 6 -0.000000240 0.000000393 0.000000362 24 6 0.000000563 0.000000875 0.000000452 25 6 0.000000457 0.000000293 0.000000048 26 6 0.000000610 0.000000382 0.000000127 27 6 0.000001479 0.000001401 0.000000623 28 6 0.000001749 0.000001856 0.000000754 29 6 0.000001366 0.000001145 0.000000517 30 6 0.000000775 -0.000000001 -0.000000154 31 6 0.000000327 -0.000000255 -0.000000499 32 1 -0.000003011 0.000002926 0.000002843 33 1 -0.000002077 0.000000868 0.000001143 34 1 0.000000453 0.000000488 0.000000253 35 1 0.000000460 -0.000001864 -0.000001466 36 1 -0.000000901 -0.000003290 -0.000002171 37 1 -0.000001599 -0.000002161 -0.000001150 38 1 -0.000001664 -0.000001045 -0.000000312 39 1 0.000001144 0.000001739 0.000000961 40 1 0.000001202 0.000000613 0.000000168 41 1 0.000001655 0.000001941 0.000001036 42 1 0.000001745 0.000001448 0.000000639 43 1 0.000000520 -0.000000578 -0.000000495 44 1 -0.000001765 -0.000000984 -0.000000245 45 1 -0.000001711 -0.000000672 -0.000000029 46 1 0.000002811 -0.000000305 -0.000000899 47 1 0.000002828 -0.000001778 -0.000001972 48 1 0.000002773 -0.000000749 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000052 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= -2.73D-11 DEPred=-7.75D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.12167722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.452411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996301 7.972884 6.691884 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088615 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978890 7 7 0 2.756055 12.416620 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289771 11.927157 10 6 0 3.051727 11.639097 5.571727 11 6 0 1.512233 12.064738 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367154 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759746 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039615 5.337497 10.355805 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663284 6.073707 33 1 0 0.888003 12.447577 3.438019 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738617 7.099969 8.970159 37 1 0 -0.983358 6.870283 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172412 4.956750 8.560390 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892660 5.497196 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592661 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624359 13.066383 8.946687 10.038205 10 C 7.160622 5.850437 5.962832 3.965370 2.078518 11 C 6.566325 4.031927 4.998053 3.704683 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016570 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745291 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288842 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821468 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583104 1.357314 4.071554 3.680218 3.650589 32 H 7.942150 6.924680 6.600338 4.689059 3.120254 33 H 6.760054 3.424429 4.751314 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199918 10.607938 6.017340 6.769702 37 H 4.429220 8.663762 11.308067 6.518868 7.163510 38 H 6.780964 10.743012 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699571 5.747081 7.376928 40 H 4.908822 7.322817 7.945543 3.584579 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353755 2.558719 4.512692 5.761683 5.398400 44 H 4.128064 2.311030 6.100185 3.362675 2.074789 45 H 3.458545 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521811 4.385689 6.632689 3.925127 5.936079 48 H 4.644694 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019418 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746166 0.000000 11 C 2.204717 1.319584 5.592610 11.178431 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460159 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928017 17 C 5.933969 7.965185 2.304645 7.761420 7.254171 18 C 5.140750 7.267128 1.375900 6.858050 6.437799 19 C 8.085528 10.192697 6.473621 1.162818 8.901593 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380877 8.643402 3.723888 4.831690 7.550397 22 C 7.094437 9.343246 4.867315 3.508665 8.145977 23 C 7.033803 9.216206 5.076317 2.592560 7.976337 24 C 6.240060 8.360838 4.238350 3.511626 7.175080 25 C 5.423033 7.579016 2.857529 4.834713 6.499642 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149402 6.262756 9.416422 1.081321 33 H 3.232166 2.148167 6.087731 12.132053 3.144527 34 H 3.170846 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794655 8.857558 3.347899 7.720115 8.104388 37 H 6.739619 8.973706 4.064446 5.637740 7.944513 38 H 7.913291 10.150578 5.828675 3.485938 8.936272 39 H 6.520250 8.504361 4.881305 3.491963 7.321232 40 H 5.048269 7.074799 2.508213 5.652096 6.090922 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974880 43 H 6.678200 5.999550 7.427548 14.627645 6.913151 44 H 3.256401 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195759 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588519 6.541282 47 H 6.602706 7.828142 3.475386 10.541101 7.667526 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349269 19 C 10.220999 8.882952 8.861722 8.894292 9.233808 20 C 7.277391 5.294024 5.231029 4.918120 5.468140 21 C 8.253112 6.317513 6.466842 6.131351 6.768052 22 C 9.116552 7.394216 7.528692 7.325894 7.875918 23 C 9.111728 7.595087 7.563943 7.518567 7.907951 24 C 8.235272 6.768315 6.540715 6.572196 6.834927 25 C 7.275237 5.577273 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684351 5.842799 4.953398 5.700138 37 H 8.499242 6.460296 6.755595 6.299391 7.056413 38 H 9.950473 8.249552 8.489065 8.260851 8.862823 39 H 8.485673 7.238722 6.889354 7.048742 7.169148 40 H 6.736962 5.109256 4.582951 4.582316 4.738386 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196121 7.934671 12.657106 9.049311 31 C 4.511316 6.823773 6.573835 11.418089 7.715333 32 H 6.709689 7.846645 6.941184 8.667666 6.993581 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506572 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808009 6.071036 45 H 2.547183 3.860294 3.476799 8.050773 4.410011 46 H 2.756531 4.804555 4.176143 8.526387 5.058105 47 H 2.705173 4.535837 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742234 8.164425 7.888667 7.145748 6.668369 33 H 8.991491 9.939580 9.986752 9.087207 8.046025 34 H 5.048918 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385672 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366738 42 H 11.866053 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170910 8.492082 7.731304 6.503103 45 H 5.328546 6.429545 6.742470 6.043596 4.859885 46 H 6.422611 7.400994 7.263592 6.095649 4.868615 47 H 6.813667 7.961518 8.092943 7.108714 5.797762 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547445 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274264 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556226 11.941824 12.773664 12.313376 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888538 4.860068 0.000000 35 H 2.817956 7.099216 4.752646 3.499155 0.000000 36 H 7.822150 8.645567 8.506107 5.201006 5.216192 37 H 9.076261 8.204519 9.175980 5.577202 6.812325 38 H 10.968139 8.909825 10.780418 6.957713 8.937253 39 H 9.388498 7.201482 9.357868 4.970936 8.063245 40 H 7.082242 6.331608 7.461522 2.719887 5.603260 41 H 3.370755 5.081255 3.987906 3.169896 4.529554 42 H 3.392128 7.823583 4.583123 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273946 6.122479 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463383 43 H 9.702900 11.103595 13.066254 11.494732 9.198122 44 H 5.982646 7.017730 8.972874 8.257054 6.076011 45 H 4.760342 5.417556 7.242147 6.630648 4.570566 46 H 5.820734 6.868745 8.433161 6.315194 3.972620 47 H 5.435595 7.015762 8.903299 7.514015 5.114668 48 H 6.733541 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921282205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377542399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3603 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000298 -0.000003025 -0.000002128 2 9 -0.000000373 -0.000001434 -0.000000890 3 9 0.000002386 0.000002901 0.000001478 4 8 0.000000680 0.000000713 0.000000474 5 7 -0.000002266 0.000000729 0.000000970 6 7 -0.000002154 0.000001502 0.000001457 7 7 -0.000002631 0.000002138 0.000002360 8 7 0.000000294 -0.000000889 -0.000000844 9 7 -0.000000355 0.000001595 0.000001182 10 6 -0.000002490 0.000002294 0.000002320 11 6 -0.000002235 0.000001178 0.000001455 12 6 -0.000001401 -0.000000375 0.000000033 13 6 0.000000252 -0.000000015 -0.000000133 14 6 0.000000824 -0.000001225 -0.000001088 15 6 0.000002435 -0.000001007 -0.000001329 16 6 0.000000420 -0.000001630 -0.000001237 17 6 -0.000000551 -0.000002587 -0.000001720 18 6 -0.000000093 -0.000001531 -0.000001135 19 6 -0.000000414 0.000001096 0.000000742 20 6 -0.000000159 -0.000000868 -0.000000606 21 6 -0.000000972 -0.000001326 -0.000000614 22 6 -0.000000898 -0.000000744 -0.000000262 23 6 -0.000000246 0.000000409 0.000000399 24 6 0.000000482 0.000000899 0.000000595 25 6 0.000000642 0.000000223 0.000000056 26 6 0.000000804 0.000000218 -0.000000001 27 6 0.000001281 0.000001467 0.000000713 28 6 0.000001735 0.000001765 0.000001003 29 6 0.000001569 0.000001086 0.000000382 30 6 0.000000715 0.000000060 -0.000000239 31 6 0.000000450 -0.000000491 -0.000000191 32 1 -0.000003013 0.000002970 0.000002857 33 1 -0.000002085 0.000000895 0.000001137 34 1 0.000000601 0.000000497 0.000000153 35 1 0.000000427 -0.000001884 -0.000001467 36 1 -0.000000930 -0.000003313 -0.000002105 37 1 -0.000001652 -0.000002126 -0.000001118 38 1 -0.000001675 -0.000001032 -0.000000369 39 1 0.000001094 0.000001740 0.000000969 40 1 0.000001177 0.000000610 0.000000158 41 1 0.000001570 0.000002046 0.000000997 42 1 0.000001732 0.000001475 0.000000596 43 1 0.000000413 -0.000000517 -0.000000535 44 1 -0.000001772 -0.000000932 -0.000000268 45 1 -0.000001726 -0.000000685 -0.000000086 46 1 0.000002781 -0.000000297 -0.000000922 47 1 0.000002836 -0.000001793 -0.000001981 48 1 0.000002787 -0.000000780 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001411 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 0.000000054 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=-7.45D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.32197818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.612749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972919 6.691896 2 9 0 -2.042505 10.785542 2.824360 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047526 8.397433 4.476822 5 7 0 1.088602 11.135389 5.110542 6 7 0 2.078622 10.843472 5.978909 7 7 0 2.756048 12.416629 4.498239 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815697 4.289728 11.927138 10 6 0 3.051707 11.639119 5.571749 11 6 0 1.512230 12.064742 4.232920 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437488 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020127 4.760516 11.221750 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874085 10.893466 23 6 0 2.039614 5.337476 10.355796 24 6 0 2.257453 5.370813 8.971696 25 6 0 1.301092 5.929635 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782146 10.938166 0.849585 31 6 0 -0.919451 10.450132 2.139852 32 1 0 4.009139 11.663313 6.073741 33 1 0 0.888010 12.447572 3.438003 34 1 0 0.883797 7.976155 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100015 8.970176 37 1 0 -0.983338 6.870303 10.480071 38 1 0 0.701980 5.856558 11.966864 39 1 0 3.172394 4.956711 8.560375 40 1 0 1.461705 5.952108 7.064896 41 1 0 1.964095 8.734180 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640662 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892666 5.497203 2.810639 0.000000 6 N 5.873939 5.190204 6.102735 3.050006 1.348857 7 N 7.592633 5.337454 5.332953 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347557 12.624369 13.066375 8.946688 10.038232 10 C 7.160589 5.850447 5.962852 3.965368 2.078519 11 C 6.566303 4.031939 4.998051 3.704672 1.346617 12 C 4.052634 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877990 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508576 12.173119 7.912798 9.039726 20 C 3.981366 7.578753 9.445941 4.705142 5.949940 21 C 4.703011 8.659505 10.782490 6.017748 6.920560 22 C 6.077384 9.882379 11.564391 6.897500 7.821475 23 C 6.762400 10.152223 11.145252 6.701485 7.876097 24 C 6.290489 9.251954 9.856551 5.552318 7.035983 25 C 4.973134 7.936508 8.936842 4.422030 6.025534 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939727 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942113 6.924691 6.600366 4.689059 3.120255 33 H 6.760039 3.424445 4.751296 4.184283 2.135286 34 H 4.108079 4.774543 5.743734 0.976449 3.174342 35 H 2.853261 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607932 6.017332 6.769675 37 H 4.429222 8.663766 11.308059 6.518859 7.163500 38 H 6.780965 10.743019 12.603871 7.916829 8.661679 39 H 7.116277 9.699088 9.699569 5.747090 7.376964 40 H 4.908821 7.322821 7.945542 3.584590 5.552036 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398410 44 H 4.128045 2.311027 6.100181 3.362675 2.074790 45 H 3.458512 3.834243 6.737501 2.732535 2.040991 46 H 4.225580 4.648896 5.545413 2.588090 5.124800 47 H 3.521835 4.385687 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341139 0.000000 9 N 9.019447 11.061551 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746189 0.000000 11 C 2.204717 1.319584 5.592614 11.178452 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933937 7.965159 2.304646 7.761420 7.254138 18 C 5.140738 7.267117 1.375900 6.858049 6.437784 19 C 8.085553 10.192713 6.473620 1.162818 8.901612 20 C 5.499939 7.730937 2.454549 5.391183 6.706129 21 C 6.380867 8.643392 3.723888 4.831690 7.550382 22 C 7.094437 9.343243 4.867315 3.508665 8.145971 23 C 7.033822 9.216217 5.076317 2.592560 7.976349 24 C 6.240093 8.360857 4.238349 3.511625 7.175106 25 C 5.423058 7.579029 2.857528 4.834712 6.499659 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251178 5.169163 11.432371 4.625709 28 C 5.405814 4.795041 6.524592 12.744362 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873919 5.293141 6.667718 13.713281 6.122793 31 C 4.886872 4.789404 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262754 9.416445 1.081321 33 H 3.232165 2.148167 6.087736 12.132073 3.144527 34 H 3.170852 4.892411 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794615 8.857526 3.347899 7.720115 8.104348 37 H 6.739594 8.973686 4.064447 5.637740 7.944484 38 H 7.913285 10.150571 5.828676 3.485938 8.936260 39 H 6.520297 8.504391 4.881303 3.491962 7.321273 40 H 5.048306 7.074820 2.508211 5.652096 6.090951 41 H 4.104042 4.282640 4.916497 10.620898 4.393515 42 H 7.047734 6.010621 8.270984 14.835605 6.974904 43 H 6.678213 5.999572 7.427548 14.627651 6.913171 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736970 9.142540 3.746150 46 H 5.570236 6.812839 2.964502 9.588490 6.541281 47 H 6.602707 7.828140 3.475374 10.541073 7.667525 48 H 6.034205 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783748 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221018 8.882977 8.861728 8.894289 9.233787 20 C 7.277393 5.294035 5.231031 4.918118 5.468129 21 C 8.253111 6.317521 6.466842 6.131351 6.768044 22 C 9.116557 7.394229 7.528693 7.325893 7.875905 23 C 9.111742 7.595109 7.563948 7.518565 7.907932 24 C 8.235292 6.768341 6.540723 6.572193 6.834905 25 C 7.275252 5.577295 5.290909 5.211967 5.527395 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499232 6.460297 6.755593 6.299392 7.056410 38 H 9.950475 8.249563 8.489066 8.260850 8.862812 39 H 8.485701 7.238754 6.889363 7.048738 7.169122 40 H 6.736982 5.109282 4.582960 4.582311 4.738362 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330247 6.088012 5.429666 6.191296 6.119749 43 H 4.920565 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418094 7.715334 32 H 6.709678 7.846608 6.941165 8.667684 6.993572 33 H 5.682925 7.575807 7.146217 11.145558 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095145 4.964204 9.808039 6.071053 45 H 2.547178 3.860274 3.476802 8.050806 4.410028 46 H 2.756530 4.804560 4.176135 8.526359 5.058088 47 H 2.705174 4.535849 4.423699 9.433422 5.598723 48 H 3.435112 5.728540 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388507 10.305497 9.085038 31 C 8.911248 10.036677 10.119143 9.086600 7.831770 32 H 7.742212 8.164413 7.888678 7.145775 6.668387 33 H 8.991494 9.939588 9.986767 9.087224 8.046038 34 H 5.048912 5.935817 5.782127 4.674051 3.489231 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378625 43 H 10.999376 12.151555 12.255784 11.218368 9.964485 44 H 7.016478 8.170931 8.492109 7.731332 6.503128 45 H 5.328558 6.429565 6.742500 6.043631 4.859915 46 H 6.422597 7.400975 7.263567 6.095620 4.868589 47 H 6.813659 7.961505 8.092920 7.108686 5.797737 48 H 7.822454 8.914987 8.895383 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260305 7.057604 7.125591 33 H 3.000160 3.427919 3.797835 3.820747 3.430399 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082169 10.454836 11.099895 10.456302 38 H 9.984003 10.556221 11.941818 12.773662 12.313378 39 H 8.093606 8.125633 9.411449 10.547161 10.529600 40 H 5.852834 6.089158 7.434672 8.441328 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499665 5.265414 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888538 4.860061 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822143 8.645520 8.506093 5.200998 5.216192 37 H 9.076261 8.204481 9.175979 5.577193 6.812330 38 H 10.968142 8.909804 10.780424 6.957708 8.937257 39 H 9.388504 7.201528 9.357890 4.970945 8.063243 40 H 7.082244 6.331640 7.461537 2.719898 5.603257 41 H 3.370755 5.081271 3.987886 3.169894 4.529554 42 H 3.392128 7.823613 4.583121 6.932386 6.068621 43 H 2.137027 7.935716 3.984636 6.554315 4.568290 44 H 2.780793 5.160711 2.713978 3.632725 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046169 46 H 4.263642 7.273947 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745219 10.012456 7.276039 5.403244 42 H 11.085200 12.184458 13.844612 11.523563 9.463383 43 H 9.702894 11.103598 13.066258 11.494736 9.198123 44 H 5.982635 7.017740 8.972894 8.257086 6.076036 45 H 4.760318 5.417558 7.242163 6.630689 4.570600 46 H 5.820741 6.868737 8.433144 6.315161 3.972590 47 H 5.435610 7.015763 8.903288 7.513981 5.114638 48 H 6.733549 8.114913 9.912822 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921867880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378128060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3603 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000296 -0.000003059 -0.000002085 2 9 -0.000000252 -0.000001459 -0.000001022 3 9 0.000002463 0.000002867 0.000001457 4 8 0.000000721 0.000000891 0.000000324 5 7 -0.000001692 0.000000677 0.000001016 6 7 -0.000002338 0.000001190 0.000001620 7 7 -0.000002745 0.000002311 0.000002172 8 7 0.000000423 -0.000000976 -0.000000606 9 7 -0.000000280 0.000001540 0.000001263 10 6 -0.000002873 0.000002220 0.000002210 11 6 -0.000002219 0.000001326 0.000001397 12 6 -0.000001368 -0.000000301 0.000000163 13 6 0.000000189 -0.000000164 -0.000000084 14 6 0.000000856 -0.000001203 -0.000001091 15 6 0.000002396 -0.000001009 -0.000001303 16 6 0.000000328 -0.000001612 -0.000001268 17 6 -0.000000468 -0.000002762 -0.000001800 18 6 -0.000000175 -0.000001450 -0.000001001 19 6 -0.000000272 0.000001066 0.000000845 20 6 -0.000000247 -0.000000829 -0.000000494 21 6 -0.000001031 -0.000001275 -0.000000764 22 6 -0.000001160 -0.000000637 -0.000000212 23 6 -0.000000243 0.000000394 0.000000369 24 6 0.000000593 0.000000863 0.000000429 25 6 0.000000479 0.000000288 0.000000031 26 6 0.000000496 0.000000432 0.000000151 27 6 0.000001517 0.000001375 0.000000633 28 6 0.000001744 0.000001893 0.000000678 29 6 0.000001285 0.000001174 0.000000547 30 6 0.000000795 -0.000000037 -0.000000094 31 6 0.000000288 -0.000000198 -0.000000576 32 1 -0.000002980 0.000002928 0.000002856 33 1 -0.000002067 0.000000868 0.000001154 34 1 0.000000453 0.000000460 0.000000290 35 1 0.000000485 -0.000001875 -0.000001458 36 1 -0.000000892 -0.000003289 -0.000002185 37 1 -0.000001590 -0.000002165 -0.000001151 38 1 -0.000001664 -0.000001046 -0.000000305 39 1 0.000001159 0.000001734 0.000000954 40 1 0.000001210 0.000000615 0.000000126 41 1 0.000001692 0.000001912 0.000001059 42 1 0.000001753 0.000001441 0.000000647 43 1 0.000000552 -0.000000601 -0.000000478 44 1 -0.000001750 -0.000001000 -0.000000245 45 1 -0.000001711 -0.000000673 -0.000000032 46 1 0.000002826 -0.000000319 -0.000000899 47 1 0.000002836 -0.000001775 -0.000001974 48 1 0.000002774 -0.000000748 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 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 0.000000059 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= 3.18D-12 DEPred=-7.61D-12 R=-4.18D-01 Trust test=-4.18D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.84783053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.889510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972881 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437555 9.519138 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078648 10.843444 5.978889 7 7 0 2.756055 12.416619 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289774 11.927159 10 6 0 3.051728 11.639096 5.571726 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760551 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257463 5.370841 8.971708 25 6 0 1.301099 5.929651 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782142 10.938185 0.849597 31 6 0 -0.919447 10.450144 2.139860 32 1 0 4.009167 11.663281 6.073705 33 1 0 0.888003 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099964 8.970158 37 1 0 -0.983359 6.870282 10.480065 38 1 0 0.701964 5.856557 11.966867 39 1 0 3.172413 4.956753 8.560392 40 1 0 1.461719 5.952129 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556203 0.430763 44 1 0 -0.968703 11.062310 4.851992 45 1 0 -0.299188 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497196 2.810641 0.000000 6 N 5.873978 5.190198 6.102714 3.050001 1.348857 7 N 7.592664 5.337440 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624358 13.066384 8.946687 10.038203 10 C 7.160625 5.850437 5.962831 3.965370 2.078518 11 C 6.566328 4.031926 4.998054 3.704684 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782499 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035954 25 C 4.973135 7.936503 8.936846 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942153 6.924680 6.600337 4.689059 3.120254 33 H 6.760056 3.424428 4.751315 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769705 37 H 4.429220 8.663761 11.308068 6.518869 7.163511 38 H 6.780963 10.743011 12.603882 7.916835 8.661675 39 H 7.116278 9.699080 9.699572 5.747081 7.376926 40 H 4.908822 7.322818 7.945544 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128066 2.311030 6.100185 3.362675 2.074789 45 H 3.458548 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644692 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019416 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460159 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670925 6.373360 1.303110 8.881513 5.928017 17 C 5.933972 7.965187 2.304645 7.761420 7.254174 18 C 5.140750 7.267129 1.375900 6.858050 6.437800 19 C 8.085526 10.192696 6.473621 1.162818 8.901591 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380878 8.643402 3.723887 4.831690 7.550397 22 C 7.094437 9.343246 4.867315 3.508665 8.145977 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240058 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579015 2.857529 4.834713 6.499640 26 C 3.993677 4.247011 4.401534 11.272723 4.574374 27 C 4.330989 4.251174 5.169165 11.432374 4.625694 28 C 5.405795 4.795030 6.524595 12.744365 5.455648 29 C 6.107707 5.300735 7.194160 13.836081 6.161869 30 C 5.873903 5.293122 6.667718 13.713276 6.122772 31 C 4.886861 4.789390 5.334115 12.496521 5.381593 32 H 2.099530 2.149402 6.262756 9.416420 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794658 8.857561 3.347899 7.720114 8.104392 37 H 6.739621 8.973707 4.064446 5.637740 7.944514 38 H 7.913291 10.150578 5.828675 3.485938 8.936273 39 H 6.520246 8.504358 4.881305 3.491963 7.321229 40 H 5.048267 7.074797 2.508214 5.652096 6.090920 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047713 6.010601 8.270986 14.835606 6.974878 43 H 6.678199 5.999549 7.427548 14.627644 6.913150 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195759 2.736954 9.142502 3.746152 46 H 5.570233 6.812844 2.964518 9.588522 6.541282 47 H 6.602706 7.828142 3.475387 10.541103 7.667526 48 H 6.034199 6.809735 4.161731 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230884 3.663405 4.349270 19 C 10.220998 8.882950 8.861722 8.894292 9.233810 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253112 6.317512 6.466842 6.131351 6.768053 22 C 9.116552 7.394214 7.528692 7.325895 7.875919 23 C 9.111727 7.595085 7.563942 7.518568 7.907952 24 C 8.235270 6.768313 6.540715 6.572197 6.834929 25 C 7.275236 5.577271 5.290903 5.211971 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499242 6.460296 6.755595 6.299391 7.056413 38 H 9.950473 8.249551 8.489065 8.260851 8.862824 39 H 8.485671 7.238720 6.889353 7.048743 7.169150 40 H 6.736961 5.109254 4.582951 4.582317 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846648 6.941185 8.667664 6.993581 33 H 5.682926 7.575820 7.146218 11.145539 7.982343 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860296 3.476799 8.050770 4.410010 46 H 2.756531 4.804554 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598737 48 H 3.435112 5.728534 5.400643 10.196890 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864571 6.662477 27 C 8.640952 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742235 8.164425 7.888666 7.145746 6.668368 33 H 8.991490 9.939579 9.986751 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595521 7.334657 6.366739 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170908 8.492080 7.731302 6.503101 45 H 5.328545 6.429544 6.742468 6.043593 4.859883 46 H 6.422612 7.400995 7.263595 6.095652 4.868617 47 H 6.813667 7.961520 8.092945 7.108716 5.797764 48 H 7.822463 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460619 6.260278 7.057575 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430392 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274265 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547159 10.529596 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888538 4.860068 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822151 8.645571 8.506109 5.201007 5.216192 37 H 9.076261 8.204521 9.175980 5.577202 6.812324 38 H 10.968139 8.909826 10.780417 6.957713 8.937253 39 H 9.388498 7.201478 9.357867 4.970936 8.063245 40 H 7.082242 6.331605 7.461521 2.719886 5.603261 41 H 3.370755 5.081254 3.987908 3.169896 4.529554 42 H 3.392128 7.823582 4.583124 6.932386 6.068623 43 H 2.137027 7.935692 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584770 45 H 4.089258 4.593531 3.805503 2.543554 3.046175 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276038 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198122 44 H 5.982648 7.017729 8.972873 8.257052 6.076009 45 H 4.760344 5.417556 7.242145 6.630646 4.570564 46 H 5.820733 6.868746 8.433163 6.315197 3.972623 47 H 5.435593 7.015762 8.903300 7.514018 5.114671 48 H 6.733540 8.114916 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921061567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377321772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2987 2513. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2917 2801. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000237 -0.000003034 -0.000002133 2 9 -0.000000333 -0.000001450 -0.000000909 3 9 0.000002395 0.000002901 0.000001471 4 8 0.000000688 0.000000724 0.000000469 5 7 -0.000002234 0.000000770 0.000000956 6 7 -0.000002192 0.000001514 0.000001433 7 7 -0.000002663 0.000002163 0.000002302 8 7 0.000000322 -0.000000884 -0.000000923 9 7 -0.000000408 0.000001632 0.000001132 10 6 -0.000002480 0.000002262 0.000002369 11 6 -0.000002243 0.000001137 0.000001493 12 6 -0.000001361 -0.000000373 0.000000027 13 6 0.000000219 -0.000000036 -0.000000153 14 6 0.000000812 -0.000001224 -0.000001059 15 6 0.000002416 -0.000000994 -0.000001327 16 6 0.000000355 -0.000001615 -0.000001242 17 6 -0.000000601 -0.000002553 -0.000001755 18 6 -0.000000086 -0.000001556 -0.000001065 19 6 -0.000000094 0.000000900 0.000001031 20 6 -0.000000162 -0.000000859 -0.000000596 21 6 -0.000001004 -0.000001309 -0.000000669 22 6 -0.000001085 -0.000000654 -0.000000209 23 6 -0.000000344 0.000000466 0.000000294 24 6 0.000000501 0.000000909 0.000000398 25 6 0.000000612 0.000000244 0.000000035 26 6 0.000000814 0.000000233 -0.000000035 27 6 0.000001258 0.000001467 0.000000741 28 6 0.000001766 0.000001735 0.000001034 29 6 0.000001558 0.000001104 0.000000360 30 6 0.000000685 0.000000057 -0.000000198 31 6 0.000000431 -0.000000496 -0.000000151 32 1 -0.000002994 0.000002980 0.000002863 33 1 -0.000002071 0.000000894 0.000001146 34 1 0.000000602 0.000000492 0.000000163 35 1 0.000000445 -0.000001902 -0.000001462 36 1 -0.000000929 -0.000003314 -0.000002090 37 1 -0.000001646 -0.000002128 -0.000001109 38 1 -0.000001656 -0.000001045 -0.000000305 39 1 0.000001141 0.000001712 0.000000973 40 1 0.000001183 0.000000605 0.000000151 41 1 0.000001564 0.000002056 0.000000991 42 1 0.000001740 0.000001480 0.000000575 43 1 0.000000410 -0.000000514 -0.000000546 44 1 -0.000001781 -0.000000930 -0.000000272 45 1 -0.000001732 -0.000000688 -0.000000078 46 1 0.000002783 -0.000000301 -0.000000925 47 1 0.000002850 -0.000001790 -0.000001986 48 1 0.000002790 -0.000000789 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 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= -3.09D-11 DEPred=-8.89D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.37691648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.109897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972924 6.691898 2 9 0 -2.042505 10.785540 2.824358 3 9 0 2.437566 9.519137 0.032426 4 8 0 1.047526 8.397434 4.476823 5 7 0 1.088600 11.135391 5.110542 6 7 0 2.078619 10.843476 5.978910 7 7 0 2.756046 12.416631 4.498239 8 7 0 -0.525809 7.362371 6.471546 9 7 0 3.815696 4.289722 11.927136 10 6 0 3.051704 11.639123 5.571750 11 6 0 1.512228 12.064743 4.232919 12 6 0 -0.149037 10.399706 5.133791 13 6 0 -0.089734 9.166110 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367138 7.088602 3.437489 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201008 7.294511 8.052841 18 6 0 -0.885711 7.039724 7.759750 19 6 0 3.020127 4.760511 11.221748 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086643 6.433766 10.050955 22 6 0 0.860692 5.874086 10.893466 23 6 0 2.039613 5.337473 10.355795 24 6 0 2.257451 5.370808 8.971694 25 6 0 1.301091 5.929631 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014964 28 6 0 1.327455 9.829054 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782146 10.938164 0.849584 31 6 0 -0.919451 10.450131 2.139851 32 1 0 4.009135 11.663318 6.073744 33 1 0 0.888010 12.447572 3.438001 34 1 0 0.883797 7.976156 5.342369 35 1 0 -2.247596 8.940678 4.114299 36 1 0 -2.738600 7.100023 8.970178 37 1 0 -0.983334 6.870308 10.480072 38 1 0 0.701983 5.856559 11.966864 39 1 0 3.172391 4.956703 8.560373 40 1 0 1.461702 5.952104 7.064895 41 1 0 1.964097 8.734181 2.460256 42 1 0 0.507703 10.988506 -0.889987 43 1 0 -1.569456 11.556173 0.430743 44 1 0 -0.968718 11.062319 4.851973 45 1 0 -0.299212 10.072567 6.164121 46 1 0 -0.480887 6.483537 3.640664 47 1 0 -2.257130 6.472959 3.592366 48 1 0 -1.339854 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402610 3.892666 5.497203 2.810639 0.000000 6 N 5.873934 5.190204 6.102736 3.050006 1.348857 7 N 7.592629 5.337455 5.332952 4.367315 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323693 9 N 9.347558 12.624371 13.066375 8.946688 10.038237 10 C 7.160584 5.850448 5.962853 3.965368 2.078519 11 C 6.566299 4.031940 4.998050 3.704671 1.346617 12 C 4.052630 3.011240 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901581 2.439510 3.829681 15 C 3.745307 3.807807 5.654885 2.936641 5.020583 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288835 9.528504 4.955534 5.850727 18 C 2.542776 6.302968 8.769446 4.044551 5.262195 19 C 8.187576 11.508578 12.173119 7.912798 9.039731 20 C 3.981366 7.578754 9.445940 4.705141 5.949941 21 C 4.703011 8.659505 10.782489 6.017747 6.920560 22 C 6.077384 9.882380 11.564390 6.897499 7.821476 23 C 6.762400 10.152224 11.145251 6.701485 7.876100 24 C 6.290489 9.251955 9.856550 5.552319 7.035988 25 C 4.973134 7.936509 8.936842 4.422031 6.025538 26 C 5.250403 2.378007 3.626311 2.353176 2.973482 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841008 3.621155 2.353497 4.939727 5.067486 30 C 6.915758 2.347666 3.612191 4.791646 4.657720 31 C 5.583094 1.357314 4.071554 3.680218 3.650597 32 H 7.942108 6.924691 6.600368 4.689059 3.120255 33 H 6.760036 3.424445 4.751294 4.184281 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199909 10.607932 6.017330 6.769671 37 H 4.429222 8.663765 11.308057 6.518857 7.163497 38 H 6.780965 10.743020 12.603870 7.916827 8.661679 39 H 7.116277 9.699090 9.699569 5.747091 7.376971 40 H 4.908821 7.322822 7.945543 3.584592 5.552042 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353746 2.558719 4.512693 5.761683 5.398410 44 H 4.128041 2.311027 6.100181 3.362675 2.074790 45 H 3.458507 3.834243 6.737501 2.732535 2.040991 46 H 4.225582 4.648896 5.545414 2.588090 5.124800 47 H 3.521839 4.385687 6.632688 3.925128 5.936079 48 H 4.644709 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375366 6.341140 0.000000 9 N 9.019453 11.061556 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746195 0.000000 11 C 2.204717 1.319584 5.592615 11.178457 2.084132 12 C 2.423553 3.593246 3.340202 9.959948 3.460160 13 C 3.273621 4.331230 2.941166 9.944822 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160425 10.332938 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933932 7.965155 2.304646 7.761421 7.254134 18 C 5.140737 7.267116 1.375900 6.858050 6.437783 19 C 8.085558 10.192717 6.473620 1.162818 8.901617 20 C 5.499940 7.730937 2.454549 5.391183 6.706130 21 C 6.380866 8.643391 3.723888 4.831690 7.550380 22 C 7.094438 9.343243 4.867315 3.508666 8.145971 23 C 7.033826 9.216220 5.076317 2.592560 7.976353 24 C 6.240099 8.360862 4.238349 3.511626 7.175112 25 C 5.423063 7.579033 2.857527 4.834713 6.499664 26 C 3.993690 4.247017 4.401535 11.272727 4.574386 27 C 4.331007 4.251177 5.169163 11.432372 4.625710 28 C 5.405815 4.795040 6.524592 12.744362 5.455670 29 C 6.107727 5.300753 7.194159 13.836082 6.161893 30 C 5.873920 5.293142 6.667718 13.713282 6.122794 31 C 4.886873 4.789404 5.334116 12.496528 5.381609 32 H 2.099530 2.149402 6.262756 9.416451 1.081321 33 H 3.232165 2.148167 6.087737 12.132077 3.144527 34 H 3.170853 4.892412 1.907554 8.095986 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794610 8.857522 3.347899 7.720116 8.104342 37 H 6.739591 8.973683 4.064447 5.637740 7.944480 38 H 7.913284 10.150570 5.828676 3.485939 8.936259 39 H 6.520306 8.504399 4.881303 3.491962 7.321282 40 H 5.048314 7.074826 2.508210 5.652096 6.090959 41 H 4.104043 4.282639 4.916497 10.620898 4.393515 42 H 7.047735 6.010621 8.270984 14.835606 6.974905 43 H 6.678214 5.999573 7.427548 14.627653 6.913173 44 H 3.256400 3.979089 4.063102 10.900304 4.124873 45 H 2.506529 4.195760 2.736972 9.142544 3.746150 46 H 5.570237 6.812839 2.964500 9.588486 6.541281 47 H 6.602707 7.828140 3.475372 10.541070 7.667525 48 H 6.034205 6.809736 4.161719 11.278791 6.882264 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150877 4.730082 4.783746 3.914677 4.694594 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221022 8.882981 8.861730 8.894289 9.233785 20 C 7.277394 5.294037 5.231031 4.918118 5.468128 21 C 8.253110 6.317521 6.466841 6.131351 6.768043 22 C 9.116557 7.394231 7.528693 7.325893 7.875904 23 C 9.111745 7.595111 7.563949 7.518565 7.907930 24 C 8.235296 6.768345 6.540724 6.572192 6.834902 25 C 7.275256 5.577299 5.290911 5.211966 5.527392 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118658 3.631000 32 H 3.127990 4.446417 5.156201 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497050 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072150 5.684331 5.842789 4.953398 5.700148 37 H 8.499230 6.460296 6.755592 6.299392 7.056410 38 H 9.950475 8.249564 8.489066 8.260850 8.862811 39 H 8.485707 7.238759 6.889366 7.048737 7.169118 40 H 6.736987 5.109286 4.582962 4.582310 4.738358 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330246 6.088012 5.429666 6.191296 6.119750 43 H 4.920565 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219639 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132546 8.520999 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511313 6.823766 6.573833 11.418096 7.715334 32 H 6.709677 7.846603 6.941164 8.667689 6.993573 33 H 5.682925 7.575805 7.146217 11.145562 7.982349 34 H 2.442890 4.162610 3.138756 7.033589 3.729521 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120236 6.251178 9.678275 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506569 8.755398 8.635980 13.553268 9.826391 44 H 3.375474 5.095142 4.964205 9.808043 6.071055 45 H 2.547177 3.860271 3.476802 8.050810 4.410030 46 H 2.756530 4.804561 4.176134 8.526356 5.058086 47 H 2.705174 4.535851 4.423698 9.433419 5.598721 48 H 3.435112 5.728541 5.400637 10.196864 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082244 7.010790 28 C 10.027321 10.922801 10.652759 9.422822 8.377761 29 C 10.787114 11.783686 11.641017 10.465435 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036677 10.119144 9.086601 7.831771 32 H 7.742210 8.164412 7.888682 7.145782 6.668392 33 H 8.991494 9.939589 9.986770 9.087228 8.046041 34 H 5.048911 5.935816 5.782127 4.674052 3.489232 35 H 6.796927 8.063656 8.385674 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973109 8.595515 7.334655 6.366737 42 H 11.866049 12.850357 12.678665 11.483593 10.378626 43 H 10.999375 12.151555 12.255785 11.218369 9.964485 44 H 7.016479 8.170933 8.492113 7.731336 6.503131 45 H 5.328558 6.429567 6.742503 6.043636 4.859920 46 H 6.422596 7.400973 7.263564 6.095616 4.868585 47 H 6.813658 7.961503 8.092917 7.108682 5.797734 48 H 7.822453 8.914985 8.895380 7.770266 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460640 6.260306 7.057605 7.125592 33 H 3.000159 3.427917 3.797833 3.820746 3.430399 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016887 9.192557 37 H 8.274260 9.082168 10.454834 11.099894 10.456301 38 H 9.984003 10.556219 11.941817 12.773662 12.313378 39 H 8.093607 8.125634 9.411450 10.547162 10.529601 40 H 5.852835 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973681 4.293691 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421705 0.000000 33 H 2.990298 4.159762 0.000000 34 H 4.430393 4.888539 4.860061 0.000000 35 H 2.817954 7.099217 4.752653 3.499154 0.000000 36 H 7.822142 8.645515 8.506090 5.200997 5.216192 37 H 9.076260 8.204476 9.175977 5.577192 6.812331 38 H 10.968142 8.909802 10.780425 6.957707 8.937258 39 H 9.388505 7.201538 9.357895 4.970946 8.063243 40 H 7.082245 6.331648 7.461541 2.719900 5.603257 41 H 3.370755 5.081272 3.987884 3.169894 4.529554 42 H 3.392128 7.823615 4.583120 6.932385 6.068621 43 H 2.137027 7.935717 3.984637 6.554314 4.568290 44 H 2.780792 5.160712 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543566 3.046169 46 H 4.263643 7.273947 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522328 48 H 3.087821 7.768084 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745217 10.012455 7.276039 5.403246 42 H 11.085200 12.184457 13.844611 11.523564 9.463383 43 H 9.702892 11.103597 13.066259 11.494738 9.198124 44 H 5.982632 7.017740 8.972896 8.257091 6.076040 45 H 4.760314 5.417556 7.242164 6.630695 4.570605 46 H 5.820742 6.868736 8.433142 6.315156 3.972585 47 H 5.435613 7.015764 8.903288 7.513976 5.114633 48 H 6.733550 8.114913 9.912821 8.025280 5.639137 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443189 5.929196 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200212 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921736929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377997081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000029 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2793 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2246 849. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000349 -0.000003049 -0.000002082 2 9 -0.000000311 -0.000001435 -0.000000999 3 9 0.000002435 0.000002875 0.000001473 4 8 0.000000708 0.000000884 0.000000329 5 7 -0.000001730 0.000000603 0.000001043 6 7 -0.000002317 0.000001193 0.000001618 7 7 -0.000002702 0.000002287 0.000002223 8 7 0.000000415 -0.000000990 -0.000000527 9 7 -0.000000263 0.000001526 0.000001281 10 6 -0.000002877 0.000002256 0.000002176 11 6 -0.000002201 0.000001363 0.000001384 12 6 -0.000001382 -0.000000290 0.000000173 13 6 0.000000229 -0.000000174 -0.000000084 14 6 0.000000884 -0.000001194 -0.000001110 15 6 0.000002407 -0.000001025 -0.000001312 16 6 0.000000366 -0.000001633 -0.000001237 17 6 -0.000000412 -0.000002794 -0.000001796 18 6 -0.000000177 -0.000001431 -0.000001044 19 6 -0.000000414 0.000001158 0.000000715 20 6 -0.000000231 -0.000000836 -0.000000517 21 6 -0.000000993 -0.000001291 -0.000000764 22 6 -0.000001061 -0.000000686 -0.000000231 23 6 -0.000000243 0.000000392 0.000000389 24 6 0.000000576 0.000000863 0.000000521 25 6 0.000000465 0.000000287 0.000000060 26 6 0.000000544 0.000000401 0.000000162 27 6 0.000001515 0.000001386 0.000000612 28 6 0.000001729 0.000001900 0.000000681 29 6 0.000001328 0.000001150 0.000000552 30 6 0.000000812 -0.000000017 -0.000000156 31 6 0.000000319 -0.000000222 -0.000000567 32 1 -0.000003012 0.000002921 0.000002840 33 1 -0.000002084 0.000000871 0.000001135 34 1 0.000000448 0.000000475 0.000000272 35 1 0.000000463 -0.000001860 -0.000001462 36 1 -0.000000894 -0.000003286 -0.000002193 37 1 -0.000001597 -0.000002162 -0.000001150 38 1 -0.000001663 -0.000001045 -0.000000341 39 1 0.000001138 0.000001745 0.000000961 40 1 0.000001210 0.000000614 0.000000148 41 1 0.000001677 0.000001917 0.000001052 42 1 0.000001746 0.000001439 0.000000659 43 1 0.000000538 -0.000000591 -0.000000482 44 1 -0.000001755 -0.000000994 -0.000000240 45 1 -0.000001707 -0.000000668 -0.000000036 46 1 0.000002822 -0.000000310 -0.000000895 47 1 0.000002825 -0.000001777 -0.000001970 48 1 0.000002772 -0.000000742 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001412 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 0.000000062 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 2.32D-11 DEPred=-1.11D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.57418546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00003 0.00003 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.159259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972880 6.691882 2 9 0 -2.042498 10.785557 2.824374 3 9 0 2.437555 9.519139 0.032419 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078648 10.843443 5.978889 7 7 0 2.756056 12.416619 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289775 11.927159 10 6 0 3.051729 11.639095 5.571726 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149022 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311800 4.361174 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866021 5.789412 17 6 0 -2.201022 7.294468 8.052827 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020132 4.760552 11.221766 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039616 5.337499 10.355806 24 6 0 2.257463 5.370841 8.971708 25 6 0 1.301099 5.929651 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722527 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782142 10.938186 0.849597 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009167 11.663280 6.073704 33 1 0 0.888003 12.447578 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099963 8.970157 37 1 0 -0.983359 6.870283 10.480065 38 1 0 0.701964 5.856559 11.966867 39 1 0 3.172413 4.956753 8.560392 40 1 0 1.461719 5.952129 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507701 10.988530 -0.889978 43 1 0 -1.569449 11.556204 0.430763 44 1 0 -0.968703 11.062310 4.851992 45 1 0 -0.299188 10.072548 6.164128 46 1 0 -0.480908 6.483537 3.640646 47 1 0 -2.257152 6.472971 3.592357 48 1 0 -1.339876 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402645 3.892660 5.497196 2.810641 0.000000 6 N 5.873979 5.190199 6.102713 3.050001 1.348857 7 N 7.592665 5.337440 5.332945 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624358 13.066384 8.946687 10.038202 10 C 7.160626 5.850437 5.962830 3.965370 2.078518 11 C 6.566329 4.031926 4.998053 3.704684 1.346617 12 C 4.052660 3.011243 5.787040 2.423315 1.439971 13 C 4.016572 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288844 9.528510 4.955543 5.850755 18 C 2.542776 6.302969 8.769452 4.044556 5.262200 19 C 8.187575 11.508566 12.173128 7.912798 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782499 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145259 6.701486 7.876075 24 C 6.290490 9.251947 9.856556 5.552314 7.035953 25 C 4.973135 7.936503 8.936847 4.422026 6.025511 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584555 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915768 2.347666 3.612191 4.791647 4.657710 31 C 5.583106 1.357314 4.071554 3.680218 3.650589 32 H 7.942154 6.924680 6.600336 4.689059 3.120254 33 H 6.760057 3.424429 4.751315 4.184297 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240759 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769705 37 H 4.429220 8.663761 11.308068 6.518868 7.163510 38 H 6.780963 10.743011 12.603882 7.916835 8.661674 39 H 7.116278 9.699080 9.699573 5.747081 7.376925 40 H 4.908822 7.322818 7.945544 3.584579 5.552005 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398400 44 H 4.128067 2.311031 6.100185 3.362675 2.074789 45 H 3.458549 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385689 6.632689 3.925127 5.936079 48 H 4.644692 3.483509 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341138 0.000000 9 N 9.019415 11.061529 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746163 0.000000 11 C 2.204717 1.319584 5.592610 11.178428 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460159 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694832 6.820099 3.160439 10.332965 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933972 7.965188 2.304645 7.761420 7.254174 18 C 5.140750 7.267129 1.375900 6.858050 6.437800 19 C 8.085525 10.192695 6.473621 1.162818 8.901590 20 C 5.499938 7.730940 2.454549 5.391183 6.706134 21 C 6.380877 8.643402 3.723887 4.831690 7.550397 22 C 7.094436 9.343245 4.867314 3.508665 8.145977 23 C 7.033801 9.216204 5.076317 2.592560 7.976335 24 C 6.240057 8.360836 4.238350 3.511626 7.175077 25 C 5.423030 7.579014 2.857529 4.834713 6.499640 26 C 3.993677 4.247011 4.401534 11.272723 4.574374 27 C 4.330989 4.251174 5.169165 11.432374 4.625694 28 C 5.405795 4.795030 6.524595 12.744366 5.455648 29 C 6.107707 5.300735 7.194160 13.836081 6.161869 30 C 5.873903 5.293122 6.667718 13.713276 6.122772 31 C 4.886861 4.789390 5.334116 12.496521 5.381593 32 H 2.099530 2.149401 6.262755 9.416418 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794659 8.857562 3.347899 7.720114 8.104392 37 H 6.739620 8.973707 4.064445 5.637740 7.944513 38 H 7.913290 10.150577 5.828675 3.485938 8.936272 39 H 6.520245 8.504358 4.881305 3.491963 7.321228 40 H 5.048266 7.074797 2.508214 5.652096 6.090919 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047713 6.010601 8.270986 14.835606 6.974878 43 H 6.678199 5.999549 7.427548 14.627644 6.913150 44 H 3.256401 3.979086 4.063083 10.900265 4.124872 45 H 2.506531 4.195759 2.736953 9.142502 3.746152 46 H 5.570233 6.812844 2.964519 9.588523 6.541282 47 H 6.602706 7.828142 3.475387 10.541104 7.667526 48 H 6.034199 6.809735 4.161731 11.278820 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590868 4.327564 4.230884 3.663405 4.349270 19 C 10.220997 8.882950 8.861722 8.894292 9.233811 20 C 7.277390 5.294023 5.231029 4.918120 5.468142 21 C 8.253112 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394214 7.528691 7.325895 7.875919 23 C 9.111726 7.595084 7.563942 7.518568 7.907953 24 C 8.235270 6.768313 6.540715 6.572197 6.834930 25 C 7.275236 5.577271 5.290903 5.211971 5.527417 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505565 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426717 4.675320 31 C 3.591782 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282802 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700137 37 H 8.499241 6.460295 6.755595 6.299391 7.056413 38 H 9.950472 8.249550 8.489065 8.260851 8.862824 39 H 8.485671 7.238720 6.889353 7.048743 7.169151 40 H 6.736961 5.109254 4.582951 4.582317 4.738389 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330237 6.088012 5.429667 6.191298 6.119752 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092166 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709690 7.846649 6.941185 8.667663 6.993581 33 H 5.682926 7.575821 7.146218 11.145538 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678282 6.859643 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553261 9.826390 44 H 3.375471 5.095154 4.964196 9.808006 6.071035 45 H 2.547184 3.860296 3.476799 8.050770 4.410010 46 H 2.756531 4.804554 4.176144 8.526391 5.058107 47 H 2.705173 4.535835 4.423703 9.433451 5.598737 48 H 3.435112 5.728534 5.400643 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963623 7.864571 6.662477 27 C 8.640952 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922808 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742235 8.164424 7.888665 7.145745 6.668367 33 H 8.991490 9.939578 9.986751 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674047 3.489226 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016460 8.170908 8.492080 7.731301 6.503101 45 H 5.328544 6.429543 6.742467 6.043593 4.859883 46 H 6.422613 7.400996 7.263596 6.095653 4.868618 47 H 6.813668 7.961520 8.092945 7.108717 5.797765 48 H 7.822463 8.915001 8.895404 7.770295 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460619 6.260278 7.057575 7.125567 33 H 3.000166 3.427935 3.797849 3.820750 3.430392 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758780 4.045722 5.007427 5.058571 4.098279 36 H 7.272191 8.295809 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313375 39 H 8.093600 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817957 7.099215 4.752645 3.499155 0.000000 36 H 7.822152 8.645572 8.506110 5.201007 5.216192 37 H 9.076260 8.204520 9.175979 5.577202 6.812324 38 H 10.968139 8.909825 10.780416 6.957713 8.937252 39 H 9.388498 7.201477 9.357867 4.970936 8.063245 40 H 7.082242 6.331605 7.461521 2.719886 5.603261 41 H 3.370755 5.081254 3.987908 3.169896 4.529554 42 H 3.392128 7.823581 4.583123 6.932386 6.068623 43 H 2.137027 7.935692 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584770 45 H 4.089258 4.593531 3.805503 2.543554 3.046175 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012467 7.276038 5.403242 42 H 11.085207 12.184461 13.844614 11.523564 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982649 7.017728 8.972872 8.257052 6.076009 45 H 4.760345 5.417555 7.242145 6.630645 4.570564 46 H 5.820733 6.868746 8.433164 6.315198 3.972624 47 H 5.435593 7.015763 8.903301 7.514019 5.114672 48 H 6.733540 8.114916 9.912834 8.025314 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920868250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377128461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000031 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1390 607. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000254 -0.000003050 -0.000002121 2 9 -0.000000333 -0.000001449 -0.000000896 3 9 0.000002399 0.000002895 0.000001470 4 8 0.000000692 0.000000699 0.000000463 5 7 -0.000002275 0.000000760 0.000000968 6 7 -0.000002163 0.000001520 0.000001434 7 7 -0.000002618 0.000002163 0.000002336 8 7 0.000000338 -0.000000886 -0.000000900 9 7 -0.000000376 0.000001609 0.000001161 10 6 -0.000002467 0.000002262 0.000002350 11 6 -0.000002274 0.000001146 0.000001469 12 6 -0.000001424 -0.000000375 0.000000018 13 6 0.000000249 0.000000025 -0.000000116 14 6 0.000000818 -0.000001248 -0.000001078 15 6 0.000002445 -0.000000998 -0.000001321 16 6 0.000000352 -0.000001594 -0.000001252 17 6 -0.000000582 -0.000002551 -0.000001747 18 6 -0.000000121 -0.000001554 -0.000001071 19 6 -0.000000254 0.000000995 0.000000885 20 6 -0.000000155 -0.000000865 -0.000000594 21 6 -0.000000997 -0.000001317 -0.000000639 22 6 -0.000001006 -0.000000690 -0.000000233 23 6 -0.000000287 0.000000438 0.000000370 24 6 0.000000495 0.000000907 0.000000474 25 6 0.000000632 0.000000233 0.000000043 26 6 0.000000781 0.000000228 -0.000000015 27 6 0.000001282 0.000001458 0.000000725 28 6 0.000001733 0.000001765 0.000001001 29 6 0.000001548 0.000001096 0.000000383 30 6 0.000000722 0.000000046 -0.000000214 31 6 0.000000422 -0.000000481 -0.000000182 32 1 -0.000002994 0.000002976 0.000002860 33 1 -0.000002076 0.000000900 0.000001149 34 1 0.000000606 0.000000495 0.000000161 35 1 0.000000431 -0.000001888 -0.000001467 36 1 -0.000000924 -0.000003318 -0.000002109 37 1 -0.000001646 -0.000002134 -0.000001117 38 1 -0.000001668 -0.000001040 -0.000000341 39 1 0.000001123 0.000001729 0.000000969 40 1 0.000001181 0.000000609 0.000000148 41 1 0.000001573 0.000002043 0.000001001 42 1 0.000001738 0.000001476 0.000000592 43 1 0.000000416 -0.000000517 -0.000000535 44 1 -0.000001751 -0.000000949 -0.000000267 45 1 -0.000001727 -0.000000688 -0.000000094 46 1 0.000002777 -0.000000298 -0.000000925 47 1 0.000002831 -0.000001800 -0.000001982 48 1 0.000002789 -0.000000782 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000053 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= -4.18D-11 DEPred=-1.16D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.07607770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.437885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972911 6.691893 2 9 0 -2.042503 10.785545 2.824363 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088604 11.135386 5.110542 6 7 0 2.078627 10.843467 5.978906 7 7 0 2.756050 12.416627 4.498238 8 7 0 -0.525809 7.362373 6.471547 9 7 0 3.815698 4.289736 11.927142 10 6 0 3.051712 11.639114 5.571745 11 6 0 1.512231 12.064741 4.232921 12 6 0 -0.149033 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201012 7.294498 8.052837 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020128 4.760522 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433763 10.050955 22 6 0 0.860688 5.874086 10.893467 23 6 0 2.039614 5.337480 10.355798 24 6 0 2.257455 5.370819 8.971698 25 6 0 1.301094 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121473 30 6 0 -0.782145 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139853 32 1 0 4.009144 11.663306 6.073735 33 1 0 0.888010 12.447574 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738605 7.100005 8.970172 37 1 0 -0.983342 6.870299 10.480069 38 1 0 0.701977 5.856557 11.966865 39 1 0 3.172398 4.956719 8.560378 40 1 0 1.461708 5.952113 7.064898 41 1 0 1.964093 8.734177 2.460252 42 1 0 0.507701 10.988512 -0.889985 43 1 0 -1.569455 11.556181 0.430749 44 1 0 -0.968713 11.062317 4.851977 45 1 0 -0.299206 10.072563 6.164123 46 1 0 -0.480892 6.483537 3.640660 47 1 0 -2.257136 6.472963 3.592363 48 1 0 -1.339860 7.401344 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892664 5.497203 2.810640 0.000000 6 N 5.873947 5.190203 6.102732 3.050005 1.348857 7 N 7.592640 5.337452 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347558 12.624367 13.066378 8.946688 10.038227 10 C 7.160596 5.850445 5.962850 3.965368 2.078519 11 C 6.566308 4.031937 4.998053 3.704674 1.346617 12 C 4.052639 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745302 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528505 4.955537 5.850735 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508575 12.173122 7.912798 9.039722 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782492 6.017749 6.920560 22 C 6.077384 9.882377 11.564393 6.897501 7.821473 23 C 6.762400 10.152221 11.145253 6.701485 7.876093 24 C 6.290489 9.251952 9.856552 5.552317 7.035977 25 C 4.973134 7.936506 8.936843 4.422029 6.025529 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915760 2.347666 3.612191 4.791646 4.657718 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942121 6.924689 6.600363 4.689059 3.120255 33 H 6.760043 3.424442 4.751301 4.184285 2.135286 34 H 4.108080 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017333 6.769681 37 H 4.429222 8.663764 11.308060 6.518861 7.163502 38 H 6.780964 10.743017 12.603874 7.916830 8.661678 39 H 7.116277 9.699086 9.699570 5.747088 7.376957 40 H 4.908821 7.322820 7.945542 3.584587 5.552030 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353748 2.558719 4.512693 5.761683 5.398408 44 H 4.128050 2.311027 6.100182 3.362675 2.074790 45 H 3.458519 3.834243 6.737501 2.732535 2.040991 46 H 4.225577 4.648897 5.545413 2.588090 5.124800 47 H 3.521829 4.385688 6.632686 3.925127 5.936079 48 H 4.644704 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019441 11.061547 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746184 0.000000 11 C 2.204717 1.319584 5.592613 11.178448 2.084132 12 C 2.423553 3.593246 3.340197 9.959939 3.460160 13 C 3.273619 4.331230 2.941165 9.944820 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820098 3.160429 10.332945 6.692419 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933943 7.965164 2.304646 7.761420 7.254145 18 C 5.140740 7.267119 1.375900 6.858050 6.437787 19 C 8.085548 10.192709 6.473620 1.162818 8.901607 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643393 3.723888 4.831690 7.550384 22 C 7.094437 9.343243 4.867315 3.508666 8.145972 23 C 7.033818 9.216214 5.076317 2.592560 7.976346 24 C 6.240085 8.360852 4.238349 3.511626 7.175100 25 C 5.423052 7.579025 2.857528 4.834713 6.499655 26 C 3.993687 4.247017 4.401534 11.272726 4.574384 27 C 4.331004 4.251178 5.169163 11.432372 4.625708 28 C 5.405812 4.795040 6.524592 12.744363 5.455667 29 C 6.107723 5.300751 7.194159 13.836082 6.161889 30 C 5.873916 5.293139 6.667718 13.713280 6.122790 31 C 4.886870 4.789402 5.334116 12.496526 5.381606 32 H 2.099530 2.149402 6.262754 9.416439 1.081321 33 H 3.232165 2.148167 6.087735 12.132069 3.144527 34 H 3.170850 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318465 10.928647 6.122774 36 H 6.794623 8.857533 3.347899 7.720115 8.104356 37 H 6.739599 8.973690 4.064447 5.637740 7.944489 38 H 7.913285 10.150572 5.828676 3.485938 8.936262 39 H 6.520287 8.504384 4.881304 3.491962 7.321264 40 H 5.048298 7.074815 2.508211 5.652096 6.090944 41 H 4.104040 4.282641 4.916498 10.620900 4.393514 42 H 7.047731 6.010619 8.270984 14.835606 6.974901 43 H 6.678211 5.999569 7.427547 14.627650 6.913168 44 H 3.256401 3.979089 4.063097 10.900294 4.124873 45 H 2.506529 4.195760 2.736967 9.142534 3.746151 46 H 5.570235 6.812840 2.964505 9.588496 6.541281 47 H 6.602706 7.828141 3.475376 10.541079 7.667525 48 H 6.034204 6.809736 4.161722 11.278798 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150884 4.730088 4.783749 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663403 4.349265 19 C 10.221014 8.882972 8.861728 8.894290 9.233792 20 C 7.277393 5.294033 5.231030 4.918119 5.468131 21 C 8.253111 6.317520 6.466841 6.131351 6.768046 22 C 9.116555 7.394227 7.528693 7.325894 7.875908 23 C 9.111739 7.595104 7.563947 7.518566 7.907936 24 C 8.235287 6.768336 6.540721 6.572193 6.834909 25 C 7.275249 5.577291 5.290908 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497051 3.079454 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072159 5.684338 5.842792 4.953398 5.700144 37 H 8.499234 6.460297 6.755593 6.299392 7.056410 38 H 9.950474 8.249561 8.489066 8.260851 8.862814 39 H 8.485695 7.238747 6.889362 7.048739 7.169127 40 H 6.736978 5.109277 4.582958 4.582312 4.738367 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446380 7.324444 28 C 6.132547 8.521001 7.886758 11.780870 8.709599 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823768 6.573834 11.418094 7.715333 32 H 6.709680 7.846615 6.941168 8.667679 6.993573 33 H 5.682926 7.575810 7.146218 11.145555 7.982347 34 H 2.442891 4.162613 3.138758 7.033589 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859638 42 H 7.645709 10.047733 9.610018 13.848984 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095147 4.964203 9.808034 6.071050 45 H 2.547179 3.860278 3.476801 8.050800 4.410025 46 H 2.756530 4.804558 4.176136 8.526365 5.058091 47 H 2.705174 4.535846 4.423699 9.433428 5.598725 48 H 3.435112 5.728539 5.400638 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027323 10.922803 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641018 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086599 7.831769 32 H 7.742216 8.164414 7.888674 7.145768 6.668382 33 H 8.991493 9.939586 9.986764 9.087220 8.046035 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973112 8.595516 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016475 8.170927 8.492104 7.731327 6.503123 45 H 5.328556 6.429561 6.742494 6.043624 4.859910 46 H 6.422600 7.400979 7.263572 6.095626 4.868594 47 H 6.813660 7.961507 8.092925 7.108691 5.797742 48 H 7.822455 8.914989 8.895386 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260301 7.057600 7.125588 33 H 3.000162 3.427923 3.797839 3.820749 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556222 11.941819 12.773663 12.313377 39 H 8.093605 8.125632 9.411449 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421702 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888537 4.860063 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822144 8.645530 8.506097 5.201000 5.216192 37 H 9.076261 8.204488 9.175979 5.577195 6.812329 38 H 10.968141 8.909807 10.780423 6.957709 8.937257 39 H 9.388502 7.201517 9.357885 4.970943 8.063244 40 H 7.082244 6.331632 7.461533 2.719895 5.603258 41 H 3.370755 5.081269 3.987891 3.169894 4.529553 42 H 3.392128 7.823609 4.583123 6.932386 6.068621 43 H 2.137027 7.935712 3.984635 6.554315 4.568290 44 H 2.780793 5.160712 2.713977 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122474 2.643121 3.063190 47 H 4.440392 8.506653 6.753647 3.897121 2.522329 48 H 3.087821 7.768082 5.614740 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276039 5.403243 42 H 11.085201 12.184458 13.844612 11.523563 9.463383 43 H 9.702895 11.103597 13.066257 11.494735 9.198123 44 H 5.982639 7.017739 8.972891 8.257080 6.076031 45 H 4.760323 5.417558 7.242160 6.630682 4.570593 46 H 5.820739 6.868738 8.433147 6.315167 3.972595 47 H 5.435606 7.015762 8.903290 7.513988 5.114644 48 H 6.733547 8.114913 9.912824 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921412067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377672270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000279 -0.000003047 -0.000002108 2 9 -0.000000291 -0.000001444 -0.000001020 3 9 0.000002444 0.000002878 0.000001458 4 8 0.000000686 0.000000894 0.000000350 5 7 -0.000001710 0.000000710 0.000001009 6 7 -0.000002330 0.000001194 0.000001618 7 7 -0.000002768 0.000002289 0.000002176 8 7 0.000000379 -0.000000962 -0.000000674 9 7 -0.000000301 0.000001557 0.000001243 10 6 -0.000002876 0.000002229 0.000002208 11 6 -0.000002189 0.000001303 0.000001411 12 6 -0.000001324 -0.000000329 0.000000168 13 6 0.000000207 -0.000000166 -0.000000131 14 6 0.000000833 -0.000001201 -0.000001065 15 6 0.000002393 -0.000001006 -0.000001311 16 6 0.000000348 -0.000001631 -0.000001250 17 6 -0.000000509 -0.000002740 -0.000001793 18 6 -0.000000135 -0.000001455 -0.000001016 19 6 -0.000000357 0.000001110 0.000000773 20 6 -0.000000231 -0.000000831 -0.000000519 21 6 -0.000001011 -0.000001298 -0.000000702 22 6 -0.000001045 -0.000000693 -0.000000240 23 6 -0.000000238 0.000000390 0.000000359 24 6 0.000000572 0.000000859 0.000000543 25 6 0.000000548 0.000000261 0.000000038 26 6 0.000000612 0.000000400 0.000000109 27 6 0.000001446 0.000001404 0.000000651 28 6 0.000001770 0.000001840 0.000000769 29 6 0.000001349 0.000001159 0.000000501 30 6 0.000000740 -0.000000001 -0.000000115 31 6 0.000000347 -0.000000264 -0.000000484 32 1 -0.000002994 0.000002931 0.000002854 33 1 -0.000002069 0.000000873 0.000001151 34 1 0.000000462 0.000000479 0.000000264 35 1 0.000000491 -0.000001893 -0.000001456 36 1 -0.000000909 -0.000003295 -0.000002148 37 1 -0.000001613 -0.000002151 -0.000001144 38 1 -0.000001671 -0.000001038 -0.000000328 39 1 0.000001127 0.000001747 0.000000958 40 1 0.000001199 0.000000616 0.000000130 41 1 0.000001660 0.000001946 0.000001036 42 1 0.000001750 0.000001453 0.000000624 43 1 0.000000524 -0.000000580 -0.000000497 44 1 -0.000001757 -0.000000986 -0.000000245 45 1 -0.000001715 -0.000000667 -0.000000028 46 1 0.000002816 -0.000000314 -0.000000903 47 1 0.000002848 -0.000001769 -0.000001978 48 1 0.000002774 -0.000000758 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000047 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.36D-12 DEPred=-6.44D-12 R=-2.12D-01 Trust test=-2.12D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.50293090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00001 0.00001 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.218349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843446 5.978890 7 7 0 2.756055 12.416620 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927158 10 6 0 3.051727 11.639097 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367154 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760549 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663283 6.073706 33 1 0 0.888003 12.447578 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983358 6.870283 10.480065 38 1 0 0.701965 5.856558 11.966867 39 1 0 3.172412 4.956751 8.560391 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402642 3.892660 5.497197 2.810641 0.000000 6 N 5.873976 5.190199 6.102715 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624359 13.066383 8.946687 10.038205 10 C 7.160623 5.850437 5.962831 3.965370 2.078518 11 C 6.566326 4.031926 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025513 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924680 6.600338 4.689059 3.120254 33 H 6.760055 3.424429 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163510 38 H 6.780963 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699081 9.699572 5.747082 7.376928 40 H 4.908822 7.322818 7.945544 3.584580 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385690 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019418 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746166 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460159 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933970 7.965185 2.304645 7.761420 7.254172 18 C 5.140750 7.267128 1.375900 6.858050 6.437799 19 C 8.085528 10.192697 6.473621 1.162818 8.901592 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380877 8.643402 3.723888 4.831690 7.550397 22 C 7.094437 9.343245 4.867315 3.508665 8.145977 23 C 7.033803 9.216206 5.076317 2.592560 7.976336 24 C 6.240060 8.360838 4.238350 3.511626 7.175080 25 C 5.423033 7.579016 2.857529 4.834713 6.499642 26 C 3.993678 4.247011 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300735 7.194160 13.836081 6.161870 30 C 5.873904 5.293122 6.667718 13.713276 6.122773 31 C 4.886861 4.789390 5.334116 12.496521 5.381593 32 H 2.099530 2.149402 6.262756 9.416421 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170846 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857560 3.347899 7.720114 8.104389 37 H 6.739619 8.973706 4.064446 5.637740 7.944512 38 H 7.913291 10.150578 5.828675 3.485938 8.936272 39 H 6.520249 8.504361 4.881305 3.491963 7.321232 40 H 5.048269 7.074799 2.508213 5.652096 6.090922 41 H 4.104027 4.282643 4.916500 10.620904 4.393504 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678200 5.999550 7.427548 14.627645 6.913151 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195760 2.736955 9.142504 3.746152 46 H 5.570233 6.812843 2.964517 9.588520 6.541281 47 H 6.602706 7.828141 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803917 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730099 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349269 19 C 10.220999 8.882952 8.861722 8.894292 9.233809 20 C 7.277391 5.294024 5.231029 4.918120 5.468141 21 C 8.253112 6.317512 6.466842 6.131351 6.768052 22 C 9.116552 7.394215 7.528692 7.325894 7.875918 23 C 9.111728 7.595086 7.563943 7.518568 7.907951 24 C 8.235272 6.768315 6.540715 6.572196 6.834928 25 C 7.275237 5.577273 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499241 6.460296 6.755595 6.299391 7.056413 38 H 9.950473 8.249551 8.489065 8.260851 8.862823 39 H 8.485673 7.238722 6.889354 7.048743 7.169149 40 H 6.736963 5.109256 4.582952 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941184 8.667665 6.993581 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808008 6.071036 45 H 2.547184 3.860294 3.476799 8.050772 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742234 8.164425 7.888667 7.145748 6.668369 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048918 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385672 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366738 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492082 7.731303 6.503103 45 H 5.328546 6.429545 6.742469 6.043595 4.859885 46 H 6.422611 7.400994 7.263593 6.095650 4.868615 47 H 6.813667 7.961519 8.092943 7.108714 5.797762 48 H 7.822462 8.914999 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057577 7.125568 33 H 3.000166 3.427934 3.797848 3.820750 3.430392 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313376 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645568 8.506108 5.201006 5.216192 37 H 9.076260 8.204519 9.175980 5.577202 6.812324 38 H 10.968139 8.909824 10.780417 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970937 8.063245 40 H 7.082242 6.331608 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987907 3.169895 4.529554 42 H 3.392128 7.823583 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046175 46 H 4.263643 7.273945 6.122479 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702900 11.103595 13.066254 11.494732 9.198122 44 H 5.982647 7.017729 8.972874 8.257054 6.076011 45 H 4.760343 5.417556 7.242146 6.630648 4.570566 46 H 5.820733 6.868745 8.433162 6.315195 3.972620 47 H 5.435594 7.015763 8.903300 7.514015 5.114669 48 H 6.733541 8.114915 9.912833 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921143304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377403495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000021 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3418 1019. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000224 -0.000003048 -0.000002120 2 9 -0.000000322 -0.000001452 -0.000000910 3 9 0.000002402 0.000002896 0.000001472 4 8 0.000000706 0.000000726 0.000000448 5 7 -0.000002197 0.000000729 0.000000975 6 7 -0.000002199 0.000001503 0.000001436 7 7 -0.000002648 0.000002177 0.000002302 8 7 0.000000376 -0.000000893 -0.000000900 9 7 -0.000000349 0.000001592 0.000001189 10 6 -0.000002502 0.000002257 0.000002363 11 6 -0.000002253 0.000001165 0.000001481 12 6 -0.000001377 -0.000000348 0.000000032 13 6 0.000000216 -0.000000052 -0.000000129 14 6 0.000000822 -0.000001217 -0.000001071 15 6 0.000002415 -0.000000998 -0.000001325 16 6 0.000000311 -0.000001598 -0.000001254 17 6 -0.000000595 -0.000002565 -0.000001769 18 6 -0.000000145 -0.000001549 -0.000001021 19 6 -0.000000433 0.000001110 0.000000724 20 6 -0.000000156 -0.000000859 -0.000000584 21 6 -0.000000979 -0.000001328 -0.000000594 22 6 -0.000000897 -0.000000741 -0.000000285 23 6 -0.000000235 0.000000400 0.000000399 24 6 0.000000495 0.000000890 0.000000635 25 6 0.000000668 0.000000213 0.000000048 26 6 0.000000743 0.000000252 0.000000004 27 6 0.000001304 0.000001453 0.000000720 28 6 0.000001752 0.000001770 0.000000970 29 6 0.000001519 0.000001114 0.000000393 30 6 0.000000716 0.000000042 -0.000000197 31 6 0.000000402 -0.000000457 -0.000000220 32 1 -0.000002995 0.000002975 0.000002858 33 1 -0.000002074 0.000000891 0.000001143 34 1 0.000000593 0.000000483 0.000000181 35 1 0.000000442 -0.000001890 -0.000001465 36 1 -0.000000913 -0.000003308 -0.000002118 37 1 -0.000001647 -0.000002129 -0.000001129 38 1 -0.000001679 -0.000001031 -0.000000370 39 1 0.000001089 0.000001743 0.000000959 40 1 0.000001174 0.000000613 0.000000133 41 1 0.000001590 0.000002029 0.000001005 42 1 0.000001739 0.000001470 0.000000596 43 1 0.000000434 -0.000000531 -0.000000532 44 1 -0.000001786 -0.000000937 -0.000000272 45 1 -0.000001731 -0.000000687 -0.000000077 46 1 0.000002792 -0.000000304 -0.000000920 47 1 0.000002845 -0.000001790 -0.000001984 48 1 0.000002789 -0.000000780 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001411 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 0.000000051 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= 8.64D-12 DEPred=-5.22D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.03733834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.078788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972917 6.691895 2 9 0 -2.042504 10.785543 2.824361 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088602 11.135388 5.110542 6 7 0 2.078623 10.843471 5.978908 7 7 0 2.756048 12.416628 4.498238 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815698 4.289731 11.927139 10 6 0 3.051708 11.639118 5.571748 11 6 0 1.512230 12.064742 4.232920 12 6 0 -0.149034 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294504 8.052839 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760518 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874086 10.893466 23 6 0 2.039614 5.337477 10.355796 24 6 0 2.257453 5.370814 8.971696 25 6 0 1.301092 5.929635 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829054 0.722529 29 6 0 0.361942 10.624944 0.121472 30 6 0 -0.782145 10.938167 0.849586 31 6 0 -0.919450 10.450133 2.139852 32 1 0 4.009140 11.663311 6.073739 33 1 0 0.888010 12.447573 3.438004 34 1 0 0.883797 7.976154 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738603 7.100013 8.970175 37 1 0 -0.983339 6.870303 10.480070 38 1 0 0.701980 5.856558 11.966864 39 1 0 3.172395 4.956712 8.560376 40 1 0 1.461705 5.952109 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988509 -0.889986 43 1 0 -1.569455 11.556178 0.430746 44 1 0 -0.968715 11.062318 4.851975 45 1 0 -0.299209 10.072565 6.164122 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257134 6.472961 3.592364 48 1 0 -1.339858 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402615 3.892665 5.497203 2.810639 0.000000 6 N 5.873941 5.190204 6.102734 3.050005 1.348857 7 N 7.592635 5.337454 5.332953 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323691 9 N 9.347557 12.624368 13.066376 8.946687 10.038230 10 C 7.160590 5.850446 5.962851 3.965368 2.078519 11 C 6.566304 4.031938 4.998051 3.704673 1.346617 12 C 4.052635 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850731 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508576 12.173120 7.912797 9.039725 20 C 3.981366 7.578753 9.445941 4.705142 5.949939 21 C 4.703011 8.659504 10.782490 6.017748 6.920560 22 C 6.077384 9.882379 11.564391 6.897500 7.821474 23 C 6.762400 10.152223 11.145252 6.701485 7.876096 24 C 6.290489 9.251954 9.856551 5.552318 7.035981 25 C 4.973134 7.936507 8.936842 4.422030 6.025533 26 C 5.250405 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621155 2.353497 4.939728 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942115 6.924690 6.600365 4.689059 3.120255 33 H 6.760040 3.424444 4.751298 4.184284 2.135286 34 H 4.108079 4.774543 5.743734 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607933 6.017332 6.769676 37 H 4.429222 8.663765 11.308059 6.518859 7.163500 38 H 6.780965 10.743018 12.603872 7.916829 8.661678 39 H 7.116277 9.699088 9.699569 5.747089 7.376963 40 H 4.908821 7.322821 7.945543 3.584589 5.552035 41 H 6.564430 4.515916 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128046 2.311027 6.100181 3.362675 2.074790 45 H 3.458514 3.834243 6.737501 2.732535 2.040991 46 H 4.225579 4.648896 5.545413 2.588090 5.124800 47 H 3.521834 4.385688 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341139 0.000000 9 N 9.019445 11.061550 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746188 0.000000 11 C 2.204717 1.319584 5.592614 11.178451 2.084132 12 C 2.423553 3.593246 3.340199 9.959942 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160427 10.332942 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933938 7.965160 2.304646 7.761420 7.254140 18 C 5.140738 7.267117 1.375900 6.858049 6.437785 19 C 8.085552 10.192712 6.473620 1.162818 8.901611 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380867 8.643392 3.723888 4.831690 7.550382 22 C 7.094437 9.343242 4.867315 3.508665 8.145971 23 C 7.033821 9.216216 5.076317 2.592560 7.976348 24 C 6.240091 8.360856 4.238349 3.511625 7.175105 25 C 5.423057 7.579028 2.857528 4.834712 6.499659 26 C 3.993688 4.247017 4.401535 11.272726 4.574385 27 C 4.331005 4.251177 5.169163 11.432371 4.625708 28 C 5.405814 4.795040 6.524592 12.744362 5.455668 29 C 6.107725 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713280 6.122792 31 C 4.886871 4.789403 5.334116 12.496526 5.381607 32 H 2.099530 2.149402 6.262755 9.416443 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170852 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794617 8.857528 3.347899 7.720115 8.104350 37 H 6.739595 8.973687 4.064447 5.637740 7.944485 38 H 7.913284 10.150571 5.828676 3.485938 8.936260 39 H 6.520294 8.504390 4.881304 3.491962 7.321271 40 H 5.048305 7.074819 2.508211 5.652096 6.090950 41 H 4.104041 4.282640 4.916497 10.620898 4.393514 42 H 7.047733 6.010620 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427548 14.627651 6.913170 44 H 3.256401 3.979089 4.063099 10.900298 4.124873 45 H 2.506529 4.195760 2.736969 9.142537 3.746151 46 H 5.570236 6.812839 2.964503 9.588491 6.541281 47 H 6.602707 7.828140 3.475374 10.541075 7.667525 48 H 6.034204 6.809736 4.161721 11.278795 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730086 4.783748 3.914677 4.694592 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221017 8.882975 8.861728 8.894289 9.233788 20 C 7.277393 5.294035 5.231030 4.918119 5.468130 21 C 8.253110 6.317520 6.466841 6.131351 6.768045 22 C 9.116556 7.394228 7.528693 7.325893 7.875906 23 C 9.111741 7.595107 7.563947 7.518565 7.907933 24 C 8.235291 6.768340 6.540722 6.572193 6.834906 25 C 7.275251 5.577294 5.290909 5.211967 5.527396 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525725 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814143 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072155 5.684335 5.842791 4.953398 5.700146 37 H 8.499232 6.460297 6.755592 6.299392 7.056410 38 H 9.950474 8.249562 8.489066 8.260850 8.862813 39 H 8.485700 7.238752 6.889363 7.048738 7.169123 40 H 6.736981 5.109281 4.582960 4.582311 4.738363 41 H 3.799892 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934668 12.657110 9.049310 31 C 4.511314 6.823768 6.573833 11.418094 7.715334 32 H 6.709679 7.846610 6.941166 8.667683 6.993573 33 H 5.682925 7.575808 7.146217 11.145557 7.982348 34 H 2.442890 4.162612 3.138757 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859638 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553266 9.826390 44 H 3.375474 5.095145 4.964204 9.808037 6.071052 45 H 2.547178 3.860275 3.476802 8.050804 4.410027 46 H 2.756530 4.804559 4.176135 8.526361 5.058089 47 H 2.705174 4.535848 4.423699 9.433424 5.598724 48 H 3.435112 5.728540 5.400638 10.196868 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119143 9.086599 7.831770 32 H 7.742213 8.164413 7.888677 7.145774 6.668386 33 H 8.991494 9.939587 9.986766 9.087223 8.046038 34 H 5.048912 5.935816 5.782127 4.674051 3.489231 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378625 43 H 10.999375 12.151555 12.255783 11.218367 9.964484 44 H 7.016477 8.170930 8.492108 7.731331 6.503126 45 H 5.328557 6.429563 6.742498 6.043629 4.859914 46 H 6.422598 7.400976 7.263568 6.095622 4.868590 47 H 6.813659 7.961506 8.092921 7.108687 5.797739 48 H 7.822455 8.914987 8.895384 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260303 7.057602 7.125590 33 H 3.000161 3.427920 3.797836 3.820747 3.430399 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274261 9.082169 10.454836 11.099895 10.456301 38 H 9.984003 10.556221 11.941818 12.773662 12.313377 39 H 8.093605 8.125633 9.411449 10.547161 10.529600 40 H 5.852833 6.089158 7.434672 8.441328 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645523 8.506093 5.200998 5.216192 37 H 9.076261 8.204482 9.175978 5.577193 6.812330 38 H 10.968142 8.909804 10.780423 6.957707 8.937257 39 H 9.388503 7.201526 9.357889 4.970944 8.063243 40 H 7.082244 6.331639 7.461536 2.719897 5.603257 41 H 3.370755 5.081270 3.987887 3.169894 4.529554 42 H 3.392128 7.823611 4.583121 6.932386 6.068621 43 H 2.137027 7.935715 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046170 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745219 10.012456 7.276038 5.403244 42 H 11.085201 12.184458 13.844611 11.523563 9.463383 43 H 9.702894 11.103597 13.066258 11.494736 9.198123 44 H 5.982636 7.017739 8.972893 8.257085 6.076035 45 H 4.760319 5.417557 7.242162 6.630687 4.570598 46 H 5.820740 6.868738 8.433145 6.315162 3.972591 47 H 5.435610 7.015763 8.903289 7.513983 5.114639 48 H 6.733548 8.114913 9.912823 8.025285 5.639142 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921938933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378199108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3070 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3047 1649. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000342 -0.000003040 -0.000002103 2 9 -0.000000312 -0.000001437 -0.000000999 3 9 0.000002435 0.000002878 0.000001468 4 8 0.000000691 0.000000875 0.000000354 5 7 -0.000001769 0.000000642 0.000001019 6 7 -0.000002306 0.000001211 0.000001616 7 7 -0.000002710 0.000002279 0.000002222 8 7 0.000000364 -0.000000977 -0.000000581 9 7 -0.000000289 0.000001544 0.000001254 10 6 -0.000002852 0.000002254 0.000002185 11 6 -0.000002195 0.000001337 0.000001400 12 6 -0.000001379 -0.000000318 0.000000169 13 6 0.000000233 -0.000000152 -0.000000107 14 6 0.000000862 -0.000001207 -0.000001087 15 6 0.000002413 -0.000001021 -0.000001313 16 6 0.000000403 -0.000001643 -0.000001220 17 6 -0.000000435 -0.000002767 -0.000001789 18 6 -0.000000130 -0.000001442 -0.000001066 19 6 -0.000000249 0.000001053 0.000000869 20 6 -0.000000231 -0.000000833 -0.000000546 21 6 -0.000001028 -0.000001278 -0.000000764 22 6 -0.000001148 -0.000000642 -0.000000194 23 6 -0.000000257 0.000000401 0.000000364 24 6 0.000000568 0.000000878 0.000000400 25 6 0.000000469 0.000000294 0.000000025 26 6 0.000000600 0.000000385 0.000000128 27 6 0.000001470 0.000001402 0.000000634 28 6 0.000001737 0.000001867 0.000000747 29 6 0.000001361 0.000001145 0.000000519 30 6 0.000000783 -0.000000005 -0.000000154 31 6 0.000000345 -0.000000264 -0.000000498 32 1 -0.000003010 0.000002927 0.000002844 33 1 -0.000002080 0.000000871 0.000001141 34 1 0.000000463 0.000000488 0.000000247 35 1 0.000000466 -0.000001870 -0.000001461 36 1 -0.000000908 -0.000003292 -0.000002162 37 1 -0.000001604 -0.000002159 -0.000001144 38 1 -0.000001665 -0.000001045 -0.000000306 39 1 0.000001158 0.000001732 0.000000956 40 1 0.000001204 0.000000613 0.000000162 41 1 0.000001657 0.000001939 0.000001039 42 1 0.000001746 0.000001448 0.000000640 43 1 0.000000519 -0.000000578 -0.000000495 44 1 -0.000001748 -0.000000991 -0.000000240 45 1 -0.000001708 -0.000000663 -0.000000042 46 1 0.000002809 -0.000000306 -0.000000901 47 1 0.000002829 -0.000001779 -0.000001974 48 1 0.000002773 -0.000000751 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000051 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -8.64D-12 DEPred=-7.08D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.98088621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.036739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978891 7 7 0 2.756055 12.416620 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927158 10 6 0 3.051727 11.639097 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294471 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760549 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874090 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663283 6.073707 33 1 0 0.888004 12.447577 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983357 6.870284 10.480065 38 1 0 0.701966 5.856558 11.966867 39 1 0 3.172412 4.956750 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497196 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624359 13.066383 8.946687 10.038205 10 C 7.160623 5.850437 5.962832 3.965370 2.078518 11 C 6.566326 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701486 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924681 6.600338 4.689059 3.120254 33 H 6.760055 3.424430 4.751314 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699081 9.699572 5.747082 7.376928 40 H 4.908822 7.322818 7.945544 3.584580 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019418 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928016 17 C 5.933970 7.965185 2.304645 7.761420 7.254171 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085527 10.192696 6.473621 1.162818 8.901592 20 C 5.499939 7.730940 2.454549 5.391183 6.706134 21 C 6.380877 8.643401 3.723887 4.831690 7.550396 22 C 7.094436 9.343245 4.867315 3.508665 8.145977 23 C 7.033803 9.216206 5.076317 2.592560 7.976336 24 C 6.240060 8.360838 4.238350 3.511626 7.175080 25 C 5.423033 7.579016 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713277 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416421 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857559 3.347899 7.720114 8.104389 37 H 6.739618 8.973705 4.064445 5.637740 7.944512 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520249 8.504361 4.881305 3.491963 7.321232 40 H 5.048269 7.074799 2.508213 5.652096 6.090922 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010602 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256401 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195760 2.736955 9.142504 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730099 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220999 8.882952 8.861722 8.894292 9.233809 20 C 7.277391 5.294024 5.231029 4.918120 5.468141 21 C 8.253112 6.317512 6.466842 6.131351 6.768053 22 C 9.116552 7.394215 7.528691 7.325894 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907951 24 C 8.235272 6.768315 6.540715 6.572196 6.834928 25 C 7.275237 5.577273 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499241 6.460296 6.755595 6.299391 7.056413 38 H 9.950472 8.249551 8.489065 8.260851 8.862823 39 H 8.485673 7.238722 6.889354 7.048743 7.169149 40 H 6.736963 5.109256 4.582952 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667665 6.993581 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672937 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375471 5.095153 4.964196 9.808008 6.071036 45 H 2.547183 3.860294 3.476799 8.050772 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268328 11.367644 11.388505 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164424 7.888667 7.145748 6.668369 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385672 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170909 8.492082 7.731304 6.503103 45 H 5.328545 6.429545 6.742470 6.043596 4.859885 46 H 6.422612 7.400994 7.263593 6.095650 4.868615 47 H 6.813667 7.961519 8.092943 7.108714 5.797762 48 H 7.822462 8.915000 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082176 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645568 8.506108 5.201006 5.216192 37 H 9.076260 8.204518 9.175980 5.577201 6.812324 38 H 10.968139 8.909824 10.780417 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970937 8.063245 40 H 7.082242 6.331608 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987906 3.169895 4.529554 42 H 3.392128 7.823583 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122479 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982647 7.017729 8.972874 8.257054 6.076011 45 H 4.760343 5.417555 7.242146 6.630649 4.570566 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435594 7.015763 8.903300 7.514015 5.114669 48 H 6.733541 8.114915 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921142195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377402396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3590 3344. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000158 -0.000003057 -0.000002129 2 9 -0.000000304 -0.000001458 -0.000000925 3 9 0.000002422 0.000002892 0.000001456 4 8 0.000000688 0.000000733 0.000000454 5 7 -0.000002172 0.000000778 0.000000955 6 7 -0.000002227 0.000001497 0.000001428 7 7 -0.000002655 0.000002188 0.000002282 8 7 0.000000360 -0.000000857 -0.000001009 9 7 -0.000000413 0.000001632 0.000001130 10 6 -0.000002493 0.000002248 0.000002379 11 6 -0.000002295 0.000001124 0.000001492 12 6 -0.000001369 -0.000000348 0.000000032 13 6 0.000000202 -0.000000031 -0.000000160 14 6 0.000000804 -0.000001220 -0.000001040 15 6 0.000002409 -0.000000991 -0.000001325 16 6 0.000000278 -0.000001586 -0.000001290 17 6 -0.000000659 -0.000002544 -0.000001765 18 6 -0.000000153 -0.000001567 -0.000000957 19 6 -0.000000150 0.000000938 0.000000975 20 6 -0.000000159 -0.000000862 -0.000000576 21 6 -0.000000997 -0.000001319 -0.000000604 22 6 -0.000001033 -0.000000679 -0.000000236 23 6 -0.000000335 0.000000460 0.000000309 24 6 0.000000517 0.000000893 0.000000484 25 6 0.000000660 0.000000222 0.000000035 26 6 0.000000770 0.000000257 -0.000000028 27 6 0.000001258 0.000001463 0.000000751 28 6 0.000001762 0.000001747 0.000001012 29 6 0.000001526 0.000001118 0.000000367 30 6 0.000000679 0.000000048 -0.000000167 31 6 0.000000426 -0.000000482 -0.000000177 32 1 -0.000002978 0.000002978 0.000002869 33 1 -0.000002061 0.000000892 0.000001153 34 1 0.000000607 0.000000479 0.000000184 35 1 0.000000464 -0.000001910 -0.000001457 36 1 -0.000000915 -0.000003313 -0.000002102 37 1 -0.000001647 -0.000002127 -0.000001119 38 1 -0.000001662 -0.000001041 -0.000000327 39 1 0.000001130 0.000001721 0.000000968 40 1 0.000001183 0.000000610 0.000000113 41 1 0.000001586 0.000002039 0.000000996 42 1 0.000001742 0.000001478 0.000000577 43 1 0.000000428 -0.000000525 -0.000000538 44 1 -0.000001767 -0.000000946 -0.000000264 45 1 -0.000001729 -0.000000686 -0.000000081 46 1 0.000002790 -0.000000309 -0.000000925 47 1 0.000002853 -0.000001789 -0.000001987 48 1 0.000002789 -0.000000787 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001411 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 0.000000056 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= 3.55D-11 DEPred=-7.04D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.59903811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.627037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972921 6.691896 2 9 0 -2.042505 10.785541 2.824360 3 9 0 2.437565 9.519137 0.032426 4 8 0 1.047526 8.397433 4.476823 5 7 0 1.088601 11.135390 5.110542 6 7 0 2.078621 10.843474 5.978909 7 7 0 2.756047 12.416630 4.498239 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815697 4.289726 11.927137 10 6 0 3.051706 11.639121 5.571749 11 6 0 1.512229 12.064742 4.232920 12 6 0 -0.149036 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201009 7.294508 8.052840 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020127 4.760514 11.221749 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086644 6.433766 10.050955 22 6 0 0.860691 5.874086 10.893466 23 6 0 2.039614 5.337474 10.355795 24 6 0 2.257451 5.370810 8.971695 25 6 0 1.301091 5.929633 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938165 0.849585 31 6 0 -0.919451 10.450132 2.139851 32 1 0 4.009137 11.663315 6.073741 33 1 0 0.888009 12.447572 3.438003 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940678 4.114300 36 1 0 -2.738601 7.100018 8.970177 37 1 0 -0.983336 6.870306 10.480071 38 1 0 0.701982 5.856559 11.966864 39 1 0 3.172393 4.956707 8.560374 40 1 0 1.461703 5.952106 7.064896 41 1 0 1.964096 8.734180 2.460255 42 1 0 0.507703 10.988508 -0.889987 43 1 0 -1.569455 11.556175 0.430745 44 1 0 -0.968717 11.062318 4.851974 45 1 0 -0.299211 10.072566 6.164122 46 1 0 -0.480888 6.483537 3.640663 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339856 7.401341 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402612 3.892666 5.497203 2.810639 0.000000 6 N 5.873938 5.190204 6.102735 3.050006 1.348857 7 N 7.592632 5.337454 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323693 9 N 9.347558 12.624370 13.066375 8.946688 10.038234 10 C 7.160587 5.850447 5.962852 3.965368 2.078519 11 C 6.566301 4.031938 4.998050 3.704672 1.346617 12 C 4.052632 3.011240 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745306 3.807808 5.654885 2.936641 5.020583 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288835 9.528505 4.955535 5.850729 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508577 12.173119 7.912798 9.039728 20 C 3.981366 7.578753 9.445941 4.705141 5.949940 21 C 4.703011 8.659505 10.782489 6.017747 6.920560 22 C 6.077384 9.882379 11.564391 6.897500 7.821475 23 C 6.762400 10.152224 11.145251 6.701485 7.876098 24 C 6.290489 9.251955 9.856551 5.552319 7.035985 25 C 4.973134 7.936508 8.936842 4.422030 6.025536 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621155 2.353497 4.939727 5.067486 30 C 6.915758 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942111 6.924691 6.600366 4.689059 3.120255 33 H 6.760037 3.424444 4.751296 4.184283 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199909 10.607932 6.017331 6.769673 37 H 4.429222 8.663765 11.308058 6.518858 7.163498 38 H 6.780965 10.743019 12.603870 7.916828 8.661679 39 H 7.116277 9.699089 9.699569 5.747090 7.376968 40 H 4.908821 7.322822 7.945543 3.584591 5.552039 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353746 2.558719 4.512693 5.761683 5.398409 44 H 4.128043 2.311027 6.100181 3.362675 2.074790 45 H 3.458510 3.834243 6.737501 2.732535 2.040991 46 H 4.225581 4.648896 5.545414 2.588090 5.124800 47 H 3.521837 4.385687 6.632687 3.925127 5.936079 48 H 4.644708 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019450 11.061554 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746192 0.000000 11 C 2.204717 1.319584 5.592615 11.178454 2.084132 12 C 2.423553 3.593246 3.340201 9.959945 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678487 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670916 6.373352 1.303110 8.881513 5.928007 17 C 5.933935 7.965157 2.304646 7.761421 7.254137 18 C 5.140738 7.267117 1.375900 6.858050 6.437785 19 C 8.085556 10.192715 6.473620 1.162818 8.901614 20 C 5.499940 7.730938 2.454549 5.391183 6.706130 21 C 6.380867 8.643391 3.723888 4.831690 7.550381 22 C 7.094437 9.343243 4.867315 3.508665 8.145971 23 C 7.033824 9.216219 5.076317 2.592560 7.976351 24 C 6.240096 8.360860 4.238349 3.511626 7.175109 25 C 5.423061 7.579031 2.857528 4.834713 6.499662 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405814 4.795040 6.524592 12.744362 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873918 5.293140 6.667718 13.713281 6.122793 31 C 4.886872 4.789403 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262756 9.416448 1.081321 33 H 3.232165 2.148167 6.087737 12.132074 3.144527 34 H 3.170853 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794614 8.857525 3.347900 7.720116 8.104346 37 H 6.739593 8.973685 4.064447 5.637740 7.944482 38 H 7.913284 10.150570 5.828676 3.485938 8.936259 39 H 6.520301 8.504396 4.881304 3.491962 7.321278 40 H 5.048310 7.074824 2.508211 5.652096 6.090956 41 H 4.104042 4.282639 4.916497 10.620898 4.393515 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627652 6.913171 44 H 3.256400 3.979089 4.063100 10.900301 4.124873 45 H 2.506529 4.195760 2.736971 9.142541 3.746150 46 H 5.570236 6.812839 2.964501 9.588488 6.541281 47 H 6.602707 7.828140 3.475373 10.541072 7.667525 48 H 6.034205 6.809736 4.161720 11.278792 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150879 4.730084 4.783747 3.914677 4.694593 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221020 8.882978 8.861729 8.894289 9.233787 20 C 7.277394 5.294036 5.231031 4.918118 5.468128 21 C 8.253110 6.317521 6.466841 6.131351 6.768044 22 C 9.116557 7.394229 7.528693 7.325893 7.875905 23 C 9.111744 7.595109 7.563948 7.518565 7.907931 24 C 8.235294 6.768343 6.540723 6.572192 6.834904 25 C 7.275254 5.577297 5.290910 5.211966 5.527393 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446416 5.156200 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072152 5.684332 5.842790 4.953398 5.700147 37 H 8.499230 6.460296 6.755592 6.299392 7.056410 38 H 9.950474 8.249563 8.489066 8.260850 8.862812 39 H 8.485704 7.238756 6.889364 7.048738 7.169120 40 H 6.736985 5.109284 4.582961 4.582311 4.738360 41 H 3.799891 3.793032 2.719514 3.876426 3.841880 42 H 5.330246 6.088012 5.429666 6.191296 6.119750 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846607 6.941165 8.667687 6.993573 33 H 5.682925 7.575806 7.146217 11.145560 7.982348 34 H 2.442890 4.162611 3.138757 7.033589 3.729521 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635980 13.553267 9.826391 44 H 3.375474 5.095143 4.964204 9.808040 6.071053 45 H 2.547178 3.860273 3.476802 8.050807 4.410029 46 H 2.756530 4.804560 4.176134 8.526358 5.058087 47 H 2.705174 4.535850 4.423699 9.433421 5.598722 48 H 3.435112 5.728541 5.400637 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864574 6.662479 27 C 8.640945 9.537845 9.292104 8.082243 7.010790 28 C 10.027322 10.922802 10.652759 9.422821 8.377761 29 C 10.787114 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036676 10.119143 9.086600 7.831770 32 H 7.742212 8.164413 7.888680 7.145779 6.668390 33 H 8.991494 9.939588 9.986768 9.087226 8.046040 34 H 5.048911 5.935816 5.782127 4.674051 3.489231 35 H 6.796926 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378626 43 H 10.999375 12.151555 12.255784 11.218368 9.964485 44 H 7.016478 8.170931 8.492110 7.731334 6.503129 45 H 5.328558 6.429565 6.742501 6.043633 4.859917 46 H 6.422597 7.400974 7.263566 6.095618 4.868587 47 H 6.813659 7.961504 8.092919 7.108684 5.797736 48 H 7.822454 8.914986 8.895382 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260304 7.057603 7.125591 33 H 3.000160 3.427919 3.797835 3.820747 3.430399 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295801 9.591878 10.016888 9.192557 37 H 8.274261 9.082168 10.454835 11.099895 10.456301 38 H 9.984003 10.556220 11.941817 12.773662 12.313377 39 H 8.093606 8.125633 9.411449 10.547161 10.529601 40 H 5.852834 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822143 8.645519 8.506091 5.200997 5.216192 37 H 9.076260 8.204479 9.175978 5.577192 6.812331 38 H 10.968142 8.909803 10.780424 6.957707 8.937258 39 H 9.388504 7.201534 9.357893 4.970945 8.063243 40 H 7.082245 6.331645 7.461539 2.719899 5.603257 41 H 3.370755 5.081271 3.987886 3.169894 4.529554 42 H 3.392128 7.823613 4.583121 6.932386 6.068621 43 H 2.137027 7.935716 3.984636 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046170 46 H 4.263643 7.273947 6.122473 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522329 48 H 3.087821 7.768083 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012455 7.276039 5.403245 42 H 11.085200 12.184457 13.844611 11.523563 9.463383 43 H 9.702893 11.103597 13.066258 11.494737 9.198123 44 H 5.982634 7.017739 8.972894 8.257088 6.076038 45 H 4.760316 5.417557 7.242163 6.630692 4.570602 46 H 5.820741 6.868737 8.433143 6.315158 3.972587 47 H 5.435612 7.015764 8.903288 7.513979 5.114635 48 H 6.733550 8.114913 9.912822 8.025282 5.639139 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200212 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921703632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377963794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000390 -0.000003033 -0.000002098 2 9 -0.000000330 -0.000001428 -0.000000990 3 9 0.000002420 0.000002881 0.000001478 4 8 0.000000701 0.000000874 0.000000347 5 7 -0.000001763 0.000000615 0.000001027 6 7 -0.000002302 0.000001208 0.000001621 7 7 -0.000002705 0.000002267 0.000002235 8 7 0.000000388 -0.000001002 -0.000000507 9 7 -0.000000267 0.000001529 0.000001275 10 6 -0.000002858 0.000002270 0.000002169 11 6 -0.000002180 0.000001359 0.000001399 12 6 -0.000001384 -0.000000315 0.000000171 13 6 0.000000240 -0.000000168 -0.000000094 14 6 0.000000876 -0.000001201 -0.000001105 15 6 0.000002419 -0.000001025 -0.000001314 16 6 0.000000412 -0.000001652 -0.000001193 17 6 -0.000000387 -0.000002785 -0.000001799 18 6 -0.000000124 -0.000001434 -0.000001091 19 6 -0.000000349 0.000001114 0.000000779 20 6 -0.000000223 -0.000000833 -0.000000544 21 6 -0.000001008 -0.000001284 -0.000000799 22 6 -0.000001100 -0.000000666 -0.000000212 23 6 -0.000000252 0.000000399 0.000000364 24 6 0.000000559 0.000000877 0.000000454 25 6 0.000000444 0.000000299 0.000000055 26 6 0.000000602 0.000000378 0.000000144 27 6 0.000001489 0.000001399 0.000000615 28 6 0.000001735 0.000001875 0.000000730 29 6 0.000001365 0.000001139 0.000000530 30 6 0.000000795 -0.000000002 -0.000000174 31 6 0.000000336 -0.000000252 -0.000000519 32 1 -0.000003020 0.000002923 0.000002838 33 1 -0.000002086 0.000000872 0.000001135 34 1 0.000000450 0.000000492 0.000000248 35 1 0.000000453 -0.000001860 -0.000001466 36 1 -0.000000907 -0.000003289 -0.000002174 37 1 -0.000001601 -0.000002162 -0.000001145 38 1 -0.000001662 -0.000001047 -0.000000319 39 1 0.000001146 0.000001739 0.000000964 40 1 0.000001206 0.000000611 0.000000175 41 1 0.000001659 0.000001935 0.000001041 42 1 0.000001743 0.000001445 0.000000650 43 1 0.000000521 -0.000000579 -0.000000491 44 1 -0.000001759 -0.000000986 -0.000000243 45 1 -0.000001709 -0.000000669 -0.000000037 46 1 0.000002810 -0.000000303 -0.000000898 47 1 0.000002823 -0.000001780 -0.000001970 48 1 0.000002772 -0.000000746 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000056 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= -3.73D-11 DEPred=-8.63D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.66687957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.955289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843445 5.978890 7 7 0 2.756055 12.416620 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927158 10 6 0 3.051727 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039615 5.337497 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073706 33 1 0 0.888004 12.447577 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099966 8.970158 37 1 0 -0.983358 6.870284 10.480065 38 1 0 0.701965 5.856559 11.966867 39 1 0 3.172412 4.956750 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892660 5.497196 2.810641 0.000000 6 N 5.873976 5.190199 6.102714 3.050001 1.348857 7 N 7.592663 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066384 8.946687 10.038204 10 C 7.160624 5.850437 5.962831 3.965370 2.078518 11 C 6.566327 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912798 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856556 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924680 6.600338 4.689059 3.120254 33 H 6.760056 3.424429 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743011 12.603881 7.916835 8.661675 39 H 7.116278 9.699081 9.699572 5.747082 7.376928 40 H 4.908822 7.322818 7.945544 3.584580 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928017 17 C 5.933970 7.965186 2.304645 7.761420 7.254172 18 C 5.140750 7.267128 1.375900 6.858050 6.437799 19 C 8.085527 10.192696 6.473621 1.162818 8.901591 20 C 5.499938 7.730940 2.454549 5.391183 6.706134 21 C 6.380876 8.643401 3.723887 4.831690 7.550396 22 C 7.094436 9.343245 4.867314 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976336 24 C 6.240059 8.360837 4.238350 3.511626 7.175080 25 C 5.423032 7.579016 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300735 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713277 6.122773 31 C 4.886861 4.789390 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416420 1.081321 33 H 3.232166 2.148167 6.087730 12.132052 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857560 3.347899 7.720114 8.104390 37 H 6.739618 8.973705 4.064445 5.637740 7.944512 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520249 8.504361 4.881305 3.491963 7.321231 40 H 5.048269 7.074799 2.508214 5.652096 6.090922 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678200 5.999550 7.427548 14.627645 6.913151 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736954 9.142504 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602706 7.828142 3.475386 10.541102 7.667526 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277391 5.294023 5.231029 4.918120 5.468141 21 C 8.253112 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394215 7.528691 7.325894 7.875919 23 C 9.111727 7.595086 7.563943 7.518568 7.907952 24 C 8.235272 6.768315 6.540715 6.572197 6.834928 25 C 7.275237 5.577273 5.290903 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499240 6.460295 6.755595 6.299391 7.056413 38 H 9.950472 8.249551 8.489065 8.260851 8.862824 39 H 8.485673 7.238722 6.889354 7.048743 7.169149 40 H 6.736963 5.109256 4.582952 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219636 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846647 6.941184 8.667664 6.993581 33 H 5.682926 7.575820 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375471 5.095153 4.964196 9.808008 6.071036 45 H 2.547184 3.860295 3.476799 8.050772 4.410011 46 H 2.756531 4.804555 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465435 9.337210 30 C 10.268327 11.367644 11.388505 10.305494 9.085037 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742233 8.164424 7.888666 7.145748 6.668369 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492081 7.731303 6.503103 45 H 5.328545 6.429544 6.742469 6.043595 4.859884 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125631 9.411450 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645569 8.506109 5.201006 5.216192 37 H 9.076260 8.204518 9.175979 5.577201 6.812324 38 H 10.968139 8.909823 10.780416 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970937 8.063245 40 H 7.082242 6.331608 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823583 4.583123 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122479 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184460 13.844614 11.523564 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982648 7.017729 8.972873 8.257054 6.076011 45 H 4.760343 5.417555 7.242145 6.630648 4.570566 46 H 5.820733 6.868746 8.433162 6.315196 3.972621 47 H 5.435594 7.015763 8.903300 7.514016 5.114669 48 H 6.733540 8.114916 9.912834 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921007788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377267992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2987 2513. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1101 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000242 -0.000003052 -0.000002117 2 9 -0.000000325 -0.000001451 -0.000000904 3 9 0.000002409 0.000002891 0.000001467 4 8 0.000000697 0.000000705 0.000000455 5 7 -0.000002239 0.000000754 0.000000976 6 7 -0.000002176 0.000001500 0.000001438 7 7 -0.000002621 0.000002176 0.000002329 8 7 0.000000337 -0.000000879 -0.000000897 9 7 -0.000000371 0.000001605 0.000001167 10 6 -0.000002486 0.000002259 0.000002347 11 6 -0.000002282 0.000001150 0.000001458 12 6 -0.000001422 -0.000000359 0.000000027 13 6 0.000000241 0.000000015 -0.000000115 14 6 0.000000818 -0.000001241 -0.000001080 15 6 0.000002440 -0.000000998 -0.000001320 16 6 0.000000347 -0.000001595 -0.000001273 17 6 -0.000000583 -0.000002567 -0.000001738 18 6 -0.000000140 -0.000001549 -0.000001054 19 6 -0.000000294 0.000001023 0.000000846 20 6 -0.000000164 -0.000000866 -0.000000582 21 6 -0.000000987 -0.000001322 -0.000000626 22 6 -0.000000984 -0.000000702 -0.000000243 23 6 -0.000000283 0.000000433 0.000000379 24 6 0.000000503 0.000000898 0.000000515 25 6 0.000000635 0.000000232 0.000000048 26 6 0.000000745 0.000000244 0.000000001 27 6 0.000001299 0.000001450 0.000000722 28 6 0.000001730 0.000001781 0.000000969 29 6 0.000001523 0.000001103 0.000000397 30 6 0.000000729 0.000000038 -0.000000202 31 6 0.000000414 -0.000000460 -0.000000218 32 1 -0.000002991 0.000002973 0.000002861 33 1 -0.000002075 0.000000898 0.000001148 34 1 0.000000604 0.000000485 0.000000174 35 1 0.000000437 -0.000001887 -0.000001466 36 1 -0.000000919 -0.000003315 -0.000002120 37 1 -0.000001641 -0.000002135 -0.000001119 38 1 -0.000001667 -0.000001039 -0.000000351 39 1 0.000001120 0.000001732 0.000000969 40 1 0.000001184 0.000000610 0.000000137 41 1 0.000001587 0.000002030 0.000001007 42 1 0.000001739 0.000001472 0.000000599 43 1 0.000000429 -0.000000526 -0.000000528 44 1 -0.000001752 -0.000000952 -0.000000265 45 1 -0.000001725 -0.000000686 -0.000000091 46 1 0.000002784 -0.000000302 -0.000000923 47 1 0.000002832 -0.000001797 -0.000001981 48 1 0.000002788 -0.000000779 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000047 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= 2.23D-11 DEPred=-8.96D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.41817005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00001 -0.00001 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.953545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972909 6.691892 2 9 0 -2.042503 10.785546 2.824364 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088605 11.135385 5.110542 6 7 0 2.078628 10.843466 5.978905 7 7 0 2.756050 12.416626 4.498238 8 7 0 -0.525809 7.362373 6.471547 9 7 0 3.815699 4.289739 11.927143 10 6 0 3.051712 11.639113 5.571744 11 6 0 1.512231 12.064741 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201013 7.294497 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020128 4.760524 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086648 6.433763 10.050955 22 6 0 0.860688 5.874087 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257455 5.370820 8.971698 25 6 0 1.301094 5.929639 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121473 30 6 0 -0.782145 10.938170 0.849588 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009145 11.663305 6.073734 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100002 8.970171 37 1 0 -0.983343 6.870298 10.480069 38 1 0 0.701976 5.856557 11.966865 39 1 0 3.172399 4.956721 8.560379 40 1 0 1.461708 5.952114 7.064898 41 1 0 1.964093 8.734177 2.460251 42 1 0 0.507701 10.988512 -0.889985 43 1 0 -1.569454 11.556182 0.430750 44 1 0 -0.968713 11.062317 4.851978 45 1 0 -0.299206 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472963 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402621 3.892664 5.497203 2.810640 0.000000 6 N 5.873948 5.190202 6.102732 3.050004 1.348857 7 N 7.592641 5.337452 5.332953 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347558 12.624366 13.066378 8.946688 10.038226 10 C 7.160597 5.850445 5.962849 3.965368 2.078519 11 C 6.566309 4.031936 4.998053 3.704675 1.346617 12 C 4.052640 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745301 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955537 5.850736 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508574 12.173122 7.912798 9.039721 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782492 6.017749 6.920560 22 C 6.077384 9.882377 11.564393 6.897501 7.821473 23 C 6.762400 10.152221 11.145253 6.701485 7.876092 24 C 6.290489 9.251952 9.856552 5.552317 7.035976 25 C 4.973134 7.936506 8.936843 4.422029 6.025528 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942122 6.924688 6.600362 4.689059 3.120255 33 H 6.760044 3.424441 4.751302 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769682 37 H 4.429222 8.663764 11.308061 6.518861 7.163502 38 H 6.780964 10.743017 12.603874 7.916830 8.661678 39 H 7.116277 9.699086 9.699570 5.747088 7.376955 40 H 4.908821 7.322820 7.945542 3.584587 5.552028 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128051 2.311027 6.100182 3.362675 2.074790 45 H 3.458521 3.834243 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545413 2.588090 5.124800 47 H 3.521828 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019440 11.061546 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746183 0.000000 11 C 2.204717 1.319584 5.592613 11.178447 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820098 3.160429 10.332946 6.692419 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965165 2.304646 7.761420 7.254146 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085547 10.192708 6.473620 1.162818 8.901606 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643394 3.723888 4.831690 7.550384 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033817 9.216213 5.076317 2.592560 7.976345 24 C 6.240084 8.360851 4.238349 3.511626 7.175098 25 C 5.423051 7.579025 2.857528 4.834713 6.499654 26 C 3.993687 4.247017 4.401534 11.272726 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795040 6.524592 12.744363 5.455666 29 C 6.107723 5.300750 7.194159 13.836081 6.161888 30 C 5.873916 5.293138 6.667718 13.713280 6.122789 31 C 4.886869 4.789401 5.334116 12.496526 5.381605 32 H 2.099530 2.149402 6.262754 9.416438 1.081321 33 H 3.232165 2.148167 6.087735 12.132068 3.144527 34 H 3.170850 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318465 10.928647 6.122773 36 H 6.794625 8.857535 3.347899 7.720115 8.104358 37 H 6.739600 8.973691 4.064447 5.637740 7.944490 38 H 7.913286 10.150572 5.828676 3.485938 8.936262 39 H 6.520284 8.504383 4.881304 3.491962 7.321262 40 H 5.048296 7.074814 2.508211 5.652096 6.090943 41 H 4.104040 4.282642 4.916498 10.620900 4.393514 42 H 7.047730 6.010618 8.270984 14.835606 6.974900 43 H 6.678210 5.999568 7.427547 14.627650 6.913168 44 H 3.256401 3.979089 4.063096 10.900293 4.124873 45 H 2.506530 4.195760 2.736966 9.142532 3.746151 46 H 5.570235 6.812840 2.964506 9.588497 6.541281 47 H 6.602706 7.828141 3.475377 10.541080 7.667525 48 H 6.034203 6.809736 4.161723 11.278799 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150885 4.730089 4.783749 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221013 8.882971 8.861727 8.894290 9.233793 20 C 7.277392 5.294033 5.231030 4.918119 5.468132 21 C 8.253111 6.317519 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875908 23 C 9.111738 7.595103 7.563947 7.518566 7.907937 24 C 8.235286 6.768335 6.540721 6.572193 6.834910 25 C 7.275248 5.577290 5.290908 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165970 4.686673 3.803838 4.786863 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700144 37 H 8.499234 6.460297 6.755593 6.299392 7.056411 38 H 9.950474 8.249561 8.489066 8.260851 8.862815 39 H 8.485693 7.238746 6.889361 7.048739 7.169128 40 H 6.736977 5.109275 4.582958 4.582312 4.738368 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219638 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780870 8.709599 29 C 6.577331 8.975921 8.529580 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846617 6.941169 8.667678 6.993573 33 H 5.682926 7.575811 7.146218 11.145554 7.982347 34 H 2.442891 4.162613 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808032 6.071049 45 H 2.547179 3.860279 3.476801 8.050798 4.410024 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027324 10.922804 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086598 7.831769 32 H 7.742217 8.164414 7.888674 7.145767 6.668381 33 H 8.991493 9.939585 9.986763 9.087220 8.046035 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595517 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016474 8.170926 8.492103 7.731326 6.503122 45 H 5.328555 6.429560 6.742493 6.043623 4.859908 46 H 6.422600 7.400979 7.263573 6.095627 4.868595 47 H 6.813660 7.961508 8.092926 7.108693 5.797743 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260300 7.057599 7.125587 33 H 3.000162 3.427924 3.797840 3.820749 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556222 11.941820 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529599 40 H 5.852832 6.089157 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888537 4.860063 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822145 8.645532 8.506097 5.201000 5.216192 37 H 9.076261 8.204489 9.175979 5.577195 6.812329 38 H 10.968141 8.909808 10.780423 6.957709 8.937256 39 H 9.388502 7.201515 9.357884 4.970942 8.063244 40 H 7.082243 6.331631 7.461533 2.719895 5.603258 41 H 3.370755 5.081268 3.987892 3.169894 4.529553 42 H 3.392128 7.823608 4.583123 6.932386 6.068621 43 H 2.137027 7.935711 3.984634 6.554315 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122475 2.643121 3.063190 47 H 4.440392 8.506653 6.753647 3.897122 2.522329 48 H 3.087821 7.768082 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012459 7.276038 5.403243 42 H 11.085202 12.184459 13.844612 11.523563 9.463382 43 H 9.702895 11.103597 13.066257 11.494735 9.198122 44 H 5.982639 7.017738 8.972890 8.257079 6.076030 45 H 4.760325 5.417558 7.242159 6.630680 4.570592 46 H 5.820738 6.868739 8.433148 6.315169 3.972597 47 H 5.435606 7.015762 8.903291 7.513989 5.114645 48 H 6.733546 8.114914 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921401656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377661861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000021 0.000007 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2339 1310. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000337 -0.000003048 -0.000002104 2 9 -0.000000325 -0.000001432 -0.000000993 3 9 0.000002425 0.000002881 0.000001469 4 8 0.000000682 0.000000866 0.000000360 5 7 -0.000001790 0.000000666 0.000001025 6 7 -0.000002294 0.000001218 0.000001610 7 7 -0.000002705 0.000002271 0.000002228 8 7 0.000000378 -0.000000977 -0.000000618 9 7 -0.000000278 0.000001540 0.000001264 10 6 -0.000002850 0.000002252 0.000002180 11 6 -0.000002196 0.000001320 0.000001405 12 6 -0.000001373 -0.000000340 0.000000159 13 6 0.000000256 -0.000000120 -0.000000105 14 6 0.000000847 -0.000001219 -0.000001087 15 6 0.000002421 -0.000001018 -0.000001312 16 6 0.000000384 -0.000001631 -0.000001224 17 6 -0.000000467 -0.000002744 -0.000001786 18 6 -0.000000133 -0.000001447 -0.000001067 19 6 -0.000000487 0.000001187 0.000000657 20 6 -0.000000213 -0.000000836 -0.000000544 21 6 -0.000000998 -0.000001308 -0.000000691 22 6 -0.000000970 -0.000000727 -0.000000257 23 6 -0.000000201 0.000000372 0.000000413 24 6 0.000000547 0.000000868 0.000000597 25 6 0.000000551 0.000000257 0.000000052 26 6 0.000000643 0.000000368 0.000000113 27 6 0.000001447 0.000001408 0.000000636 28 6 0.000001743 0.000001850 0.000000777 29 6 0.000001385 0.000001137 0.000000505 30 6 0.000000767 0.000000007 -0.000000165 31 6 0.000000358 -0.000000283 -0.000000467 32 1 -0.000003012 0.000002927 0.000002843 33 1 -0.000002082 0.000000880 0.000001143 34 1 0.000000464 0.000000499 0.000000239 35 1 0.000000466 -0.000001877 -0.000001461 36 1 -0.000000913 -0.000003298 -0.000002156 37 1 -0.000001619 -0.000002153 -0.000001145 38 1 -0.000001679 -0.000001035 -0.000000356 39 1 0.000001110 0.000001759 0.000000958 40 1 0.000001196 0.000000616 0.000000150 41 1 0.000001645 0.000001952 0.000001033 42 1 0.000001745 0.000001453 0.000000635 43 1 0.000000509 -0.000000569 -0.000000497 44 1 -0.000001742 -0.000000992 -0.000000243 45 1 -0.000001712 -0.000000666 -0.000000042 46 1 0.000002804 -0.000000304 -0.000000903 47 1 0.000002829 -0.000001778 -0.000001974 48 1 0.000002773 -0.000000753 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001412 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 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= 1.64D-11 DEPred=-4.95D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.04038124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.619460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972874 6.691880 2 9 0 -2.042496 10.785560 2.824377 3 9 0 2.437552 9.519137 0.032417 4 8 0 1.047522 8.397414 4.476811 5 7 0 1.088619 11.135371 5.110540 6 7 0 2.078652 10.843439 5.978887 7 7 0 2.756058 12.416616 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815705 4.289783 11.927162 10 6 0 3.051732 11.639090 5.571723 11 6 0 1.512235 12.064736 4.232926 12 6 0 -0.149020 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367158 7.088610 3.437479 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201024 7.294462 8.052825 18 6 0 -0.885719 7.039707 7.759744 19 6 0 3.020133 4.760558 11.221768 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086659 6.433755 10.050953 22 6 0 0.860679 5.874090 10.893471 23 6 0 2.039616 5.337503 10.355808 24 6 0 2.257465 5.370848 8.971710 25 6 0 1.301101 5.929655 8.137435 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829059 0.722527 29 6 0 0.361939 10.624961 0.121479 30 6 0 -0.782143 10.938188 0.849598 31 6 0 -0.919447 10.450146 2.139862 32 1 0 4.009172 11.663274 6.073701 33 1 0 0.888004 12.447579 3.438024 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247597 8.940688 4.114307 36 1 0 -2.738621 7.099955 8.970154 37 1 0 -0.983363 6.870277 10.480063 38 1 0 0.701961 5.856556 11.966867 39 1 0 3.172417 4.956763 8.560395 40 1 0 1.461722 5.952135 7.064906 41 1 0 1.964085 8.734167 2.460242 42 1 0 0.507699 10.988532 -0.889977 43 1 0 -1.569448 11.556208 0.430766 44 1 0 -0.968701 11.062310 4.851994 45 1 0 -0.299186 10.072547 6.164129 46 1 0 -0.480910 6.483537 3.640644 47 1 0 -2.257154 6.472973 3.592356 48 1 0 -1.339878 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402650 3.892659 5.497197 2.810642 0.000000 6 N 5.873984 5.190197 6.102712 3.050000 1.348857 7 N 7.592669 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347557 12.624355 13.066385 8.946687 10.038197 10 C 7.160632 5.850435 5.962830 3.965370 2.078518 11 C 6.566333 4.031925 4.998056 3.704685 1.346617 12 C 4.052664 3.011242 5.787040 2.423315 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745286 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528511 4.955545 5.850758 18 C 2.542776 6.302968 8.769452 4.044556 5.262201 19 C 8.187575 11.508564 12.173128 7.912797 9.039695 20 C 3.981365 7.578749 9.445948 4.705145 5.949932 21 C 4.703010 8.659499 10.782500 6.017756 6.920560 22 C 6.077383 9.882370 11.564402 6.897506 7.821465 23 C 6.762399 10.152213 11.145260 6.701485 7.876071 24 C 6.290490 9.251945 9.856556 5.552313 7.035947 25 C 4.973135 7.936501 8.936846 4.422025 6.025506 26 C 5.250414 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915769 2.347666 3.612191 4.791647 4.657709 31 C 5.583107 1.357314 4.071554 3.680218 3.650588 32 H 7.942159 6.924678 6.600335 4.689058 3.120254 33 H 6.760061 3.424427 4.751319 4.184299 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017342 6.769710 37 H 4.429220 8.663760 11.308070 6.518871 7.163513 38 H 6.780963 10.743010 12.603884 7.916837 8.661674 39 H 7.116278 9.699078 9.699572 5.747079 7.376917 40 H 4.908823 7.322816 7.945543 3.584576 5.551998 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128071 2.311030 6.100186 3.362675 2.074789 45 H 3.458554 3.834249 6.737499 2.732532 2.040992 46 H 4.225562 4.648897 5.545412 2.588089 5.124800 47 H 3.521803 4.385690 6.632688 3.925126 5.936079 48 H 4.644690 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341136 0.000000 9 N 9.019409 11.061524 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746157 0.000000 11 C 2.204717 1.319584 5.592608 11.178423 2.084132 12 C 2.423553 3.593246 3.340185 9.959910 3.460160 13 C 3.273615 4.331232 2.941162 9.944812 4.230186 14 C 4.587164 5.834327 2.469415 10.024803 5.678486 15 C 5.694831 6.820099 3.160440 10.332968 6.692418 16 C 4.670926 6.373361 1.303110 8.881513 5.928018 17 C 5.933977 7.965191 2.304645 7.761419 7.254179 18 C 5.140751 7.267130 1.375900 6.858049 6.437801 19 C 8.085519 10.192690 6.473620 1.162818 8.901584 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380879 8.643403 3.723887 4.831690 7.550399 22 C 7.094436 9.343245 4.867315 3.508665 8.145977 23 C 7.033796 9.216201 5.076317 2.592560 7.976330 24 C 6.240049 8.360830 4.238350 3.511625 7.175070 25 C 5.423024 7.579009 2.857529 4.834713 6.499634 26 C 3.993676 4.247011 4.401534 11.272722 4.574373 27 C 4.330988 4.251175 5.169165 11.432374 4.625693 28 C 5.405794 4.795031 6.524594 12.744366 5.455647 29 C 6.107706 5.300735 7.194160 13.836081 6.161868 30 C 5.873902 5.293121 6.667718 13.713275 6.122771 31 C 4.886859 4.789389 5.334115 12.496519 5.381592 32 H 2.099530 2.149401 6.262754 9.416412 1.081321 33 H 3.232166 2.148167 6.087729 12.132046 3.144527 34 H 3.170843 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318464 10.928644 6.122772 36 H 6.794665 8.857567 3.347899 7.720114 8.104399 37 H 6.739625 8.973711 4.064445 5.637740 7.944519 38 H 7.913291 10.150579 5.828675 3.485938 8.936274 39 H 6.520235 8.504349 4.881305 3.491962 7.321217 40 H 5.048257 7.074790 2.508214 5.652096 6.090910 41 H 4.104025 4.282646 4.916500 10.620905 4.393504 42 H 7.047712 6.010601 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427547 14.627643 6.913149 44 H 3.256402 3.979086 4.063081 10.900260 4.124872 45 H 2.506532 4.195760 2.736951 9.142496 3.746152 46 H 5.570232 6.812844 2.964521 9.588526 6.541281 47 H 6.602706 7.828142 3.475389 10.541107 7.667525 48 H 6.034198 6.809735 4.161732 11.278822 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150905 4.730103 4.783757 3.914677 4.694584 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220993 8.882945 8.861721 8.894292 9.233813 20 C 7.277389 5.294021 5.231029 4.918121 5.468143 21 C 8.253112 6.317511 6.466842 6.131351 6.768054 22 C 9.116550 7.394212 7.528691 7.325895 7.875921 23 C 9.111722 7.595081 7.563941 7.518568 7.907955 24 C 8.235265 6.768308 6.540713 6.572197 6.834933 25 C 7.275232 5.577267 5.290901 5.211971 5.527420 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282801 2.642688 1.921560 2.497053 3.079460 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072185 5.684357 5.842802 4.953398 5.700135 37 H 8.499244 6.460297 6.755596 6.299391 7.056413 38 H 9.950472 8.249549 8.489065 8.260851 8.862825 39 H 8.485663 7.238714 6.889351 7.048743 7.169155 40 H 6.736955 5.109249 4.582949 4.582317 4.738393 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715332 32 H 6.709690 7.846654 6.941186 8.667657 6.993580 33 H 5.682927 7.575823 7.146219 11.145534 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670263 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375471 5.095156 4.964195 9.808001 6.071033 45 H 2.547185 3.860300 3.476798 8.050765 4.410008 46 H 2.756531 4.804553 4.176144 8.526394 5.058109 47 H 2.705172 4.535833 4.423703 9.433454 5.598739 48 H 3.435112 5.728533 5.400643 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662476 27 C 8.640953 9.537851 9.292108 8.082243 7.010790 28 C 10.027329 10.922809 10.652763 9.422823 8.377763 29 C 10.787118 11.783689 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388503 10.305493 9.085035 31 C 8.911246 10.036673 10.119137 9.086594 7.831766 32 H 7.742237 8.164425 7.888661 7.145737 6.668360 33 H 8.991490 9.939577 9.986748 9.087201 8.046021 34 H 5.048919 5.935822 5.782127 4.674045 3.489225 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973121 8.595522 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999372 12.151550 12.255778 11.218363 9.964482 44 H 7.016459 8.170905 8.492076 7.731296 6.503097 45 H 5.328544 6.429541 6.742463 6.043587 4.859877 46 H 6.422614 7.400998 7.263599 6.095657 4.868621 47 H 6.813668 7.961521 8.092948 7.108721 5.797768 48 H 7.822464 8.915002 8.895406 7.770298 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547442 5.460618 6.260276 7.057573 7.125566 33 H 3.000168 3.427939 3.797853 3.820753 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295810 9.591886 10.016896 9.192566 37 H 8.274265 9.082178 10.454844 11.099899 10.456302 38 H 9.984005 10.556228 11.941826 12.773665 12.313375 39 H 8.093598 8.125630 9.411448 10.547159 10.529595 40 H 5.852828 6.089155 7.434672 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888535 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822152 8.645579 8.506113 5.201009 5.216192 37 H 9.076261 8.204526 9.175981 5.577204 6.812323 38 H 10.968138 8.909827 10.780416 6.957715 8.937252 39 H 9.388496 7.201465 9.357861 4.970934 8.063245 40 H 7.082240 6.331595 7.461516 2.719883 5.603261 41 H 3.370755 5.081253 3.987912 3.169896 4.529553 42 H 3.392128 7.823580 4.583126 6.932386 6.068623 43 H 2.137027 7.935690 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543553 3.046175 46 H 4.263643 7.273944 6.122481 2.643128 3.063190 47 H 4.440395 8.506652 6.753648 3.897127 2.522329 48 H 3.087822 7.768076 5.614744 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745232 10.012469 7.276037 5.403240 42 H 11.085207 12.184462 13.844615 11.523563 9.463383 43 H 9.702902 11.103595 13.066253 11.494730 9.198121 44 H 5.982652 7.017729 8.972870 8.257046 6.076004 45 H 4.760349 5.417557 7.242143 6.630638 4.570557 46 H 5.820731 6.868747 8.433165 6.315203 3.972628 47 H 5.435590 7.015762 8.903301 7.514024 5.114677 48 H 6.733538 8.114916 9.912835 8.025318 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921225694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377485926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2770 365. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000198 -0.000003056 -0.000002117 2 9 -0.000000291 -0.000001463 -0.000000927 3 9 0.000002423 0.000002889 0.000001459 4 8 0.000000708 0.000000728 0.000000439 5 7 -0.000002168 0.000000796 0.000000972 6 7 -0.000002205 0.000001483 0.000001444 7 7 -0.000002675 0.000002197 0.000002275 8 7 0.000000366 -0.000000889 -0.000000929 9 7 -0.000000376 0.000001611 0.000001163 10 6 -0.000002517 0.000002229 0.000002374 11 6 -0.000002267 0.000001132 0.000001471 12 6 -0.000001367 -0.000000362 0.000000028 13 6 0.000000205 -0.000000023 -0.000000126 14 6 0.000000799 -0.000001232 -0.000001065 15 6 0.000002416 -0.000000983 -0.000001317 16 6 0.000000296 -0.000001586 -0.000001277 17 6 -0.000000609 -0.000002551 -0.000001764 18 6 -0.000000140 -0.000001562 -0.000000999 19 6 -0.000000199 0.000000966 0.000000931 20 6 -0.000000184 -0.000000850 -0.000000568 21 6 -0.000001012 -0.000001312 -0.000000639 22 6 -0.000001058 -0.000000665 -0.000000238 23 6 -0.000000286 0.000000432 0.000000352 24 6 0.000000518 0.000000896 0.000000464 25 6 0.000000639 0.000000239 0.000000025 26 6 0.000000709 0.000000274 0.000000009 27 6 0.000001308 0.000001442 0.000000729 28 6 0.000001755 0.000001775 0.000000953 29 6 0.000001483 0.000001128 0.000000399 30 6 0.000000712 0.000000028 -0.000000160 31 6 0.000000388 -0.000000433 -0.000000243 32 1 -0.000002976 0.000002977 0.000002869 33 1 -0.000002068 0.000000897 0.000001153 34 1 0.000000595 0.000000473 0.000000197 35 1 0.000000454 -0.000001900 -0.000001464 36 1 -0.000000913 -0.000003312 -0.000002118 37 1 -0.000001634 -0.000002139 -0.000001124 38 1 -0.000001669 -0.000001041 -0.000000322 39 1 0.000001134 0.000001723 0.000000960 40 1 0.000001182 0.000000609 0.000000125 41 1 0.000001606 0.000002021 0.000001014 42 1 0.000001743 0.000001471 0.000000593 43 1 0.000000446 -0.000000538 -0.000000525 44 1 -0.000001773 -0.000000945 -0.000000273 45 1 -0.000001734 -0.000000690 -0.000000074 46 1 0.000002794 -0.000000311 -0.000000922 47 1 0.000002848 -0.000001789 -0.000001986 48 1 0.000002790 -0.000000781 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000046 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= 2.32D-11 DEPred=-7.62D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.64075961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86597 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.619105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972907 6.691891 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397428 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078630 10.843464 5.978904 7 7 0 2.756052 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289742 11.927144 10 6 0 3.051714 11.639111 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149031 10.399702 5.133793 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387738 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885714 7.039718 7.759748 19 6 0 3.020129 4.760527 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433761 10.050954 22 6 0 0.860687 5.874086 10.893467 23 6 0 2.039614 5.337483 10.355799 24 6 0 2.257456 5.370824 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663302 6.073732 33 1 0 0.888010 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.099999 8.970170 37 1 0 -0.983346 6.870294 10.480069 38 1 0 0.701974 5.856555 11.966865 39 1 0 3.172402 4.956727 8.560380 40 1 0 1.461710 5.952118 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988513 -0.889985 43 1 0 -1.569454 11.556184 0.430751 44 1 0 -0.968712 11.062317 4.851979 45 1 0 -0.299204 10.072561 6.164124 46 1 0 -0.480894 6.483537 3.640658 47 1 0 -2.257138 6.472964 3.592362 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497203 2.810640 0.000000 6 N 5.873951 5.190202 6.102731 3.050004 1.348857 7 N 7.592643 5.337451 5.332953 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066378 8.946687 10.038223 10 C 7.160600 5.850444 5.962849 3.965368 2.078519 11 C 6.566311 4.031935 4.998054 3.704675 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039718 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876090 24 C 6.290489 9.251951 9.856551 5.552316 7.035972 25 C 4.973135 7.936505 8.936842 4.422028 6.025525 26 C 5.250407 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621154 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650594 32 H 7.942125 6.924687 6.600361 4.689058 3.120255 33 H 6.760046 3.424441 4.751304 4.184287 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429222 8.663765 11.308062 6.518863 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699084 9.699568 5.747086 7.376950 40 H 4.908822 7.322819 7.945541 3.584585 5.552024 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398407 44 H 4.128053 2.311027 6.100182 3.362675 2.074789 45 H 3.458523 3.834243 6.737501 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632686 3.925127 5.936079 48 H 4.644702 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019437 11.061543 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746180 0.000000 11 C 2.204717 1.319584 5.592612 11.178444 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273619 4.331230 2.941164 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692418 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933947 7.965167 2.304646 7.761420 7.254148 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085544 10.192706 6.473620 1.162818 8.901604 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380870 8.643395 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145973 23 C 7.033815 9.216212 5.076317 2.592560 7.976343 24 C 6.240080 8.360848 4.238349 3.511625 7.175094 25 C 5.423047 7.579022 2.857528 4.834713 6.499651 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331002 4.251178 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836081 6.161887 30 C 5.873915 5.293137 6.667717 13.713279 6.122788 31 C 4.886869 4.789401 5.334115 12.496525 5.381604 32 H 2.099530 2.149402 6.262753 9.416435 1.081321 33 H 3.232165 2.148167 6.087734 12.132065 3.144527 34 H 3.170849 4.892412 1.907554 8.095984 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794628 8.857537 3.347899 7.720115 8.104361 37 H 6.739603 8.973694 4.064447 5.637740 7.944494 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520278 8.504377 4.881304 3.491962 7.321255 40 H 5.048291 7.074809 2.508211 5.652096 6.090938 41 H 4.104039 4.282642 4.916498 10.620900 4.393513 42 H 7.047729 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063095 10.900290 4.124873 45 H 2.506530 4.195760 2.736965 9.142529 3.746151 46 H 5.570235 6.812840 2.964506 9.588498 6.541281 47 H 6.602706 7.828140 3.475377 10.541081 7.667525 48 H 6.034203 6.809736 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150887 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221011 8.882969 8.861726 8.894290 9.233794 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317519 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111737 7.595102 7.563946 7.518566 7.907938 24 C 8.235283 6.768332 6.540719 6.572193 6.834912 25 C 7.275245 5.577287 5.290906 5.211967 5.527401 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499236 6.460299 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489066 8.260851 8.862815 39 H 8.485689 7.238742 6.889359 7.048739 7.169130 40 H 6.736973 5.109272 4.582956 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920561 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418092 7.715333 32 H 6.709681 7.846619 6.941170 8.667676 6.993573 33 H 5.682926 7.575812 7.146218 11.145552 7.982346 34 H 2.442892 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808030 6.071048 45 H 2.547180 3.860281 3.476801 8.050796 4.410023 46 H 2.756530 4.804557 4.176137 8.526368 5.058093 47 H 2.705174 4.535844 4.423700 9.433430 5.598727 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010789 28 C 10.027324 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367645 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742219 8.164416 7.888672 7.145762 6.668377 33 H 8.991494 9.939585 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595517 7.334655 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016474 8.170926 8.492101 7.731323 6.503119 45 H 5.328555 6.429560 6.742491 6.043619 4.859905 46 H 6.422601 7.400980 7.263574 6.095629 4.868596 47 H 6.813660 7.961508 8.092927 7.108695 5.797745 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295804 9.591880 10.016890 9.192560 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941820 12.773664 12.313377 39 H 8.093603 8.125631 9.411447 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645535 8.506099 5.201001 5.216192 37 H 9.076261 8.204494 9.175981 5.577197 6.812329 38 H 10.968141 8.909810 10.780423 6.957710 8.937256 39 H 9.388500 7.201508 9.357881 4.970941 8.063243 40 H 7.082242 6.331625 7.461529 2.719892 5.603258 41 H 3.370755 5.081267 3.987894 3.169895 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935710 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046171 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403241 42 H 11.085202 12.184460 13.844613 11.523562 9.463381 43 H 9.702895 11.103597 13.066257 11.494734 9.198121 44 H 5.982641 7.017739 8.972890 8.257075 6.076027 45 H 4.760326 5.417559 7.242159 6.630675 4.570588 46 H 5.820738 6.868739 8.433149 6.315171 3.972599 47 H 5.435605 7.015762 8.903291 7.513992 5.114648 48 H 6.733546 8.114914 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921729956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377990155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2987 2513. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3116 1516. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000418 -0.000003033 -0.000002089 2 9 -0.000000344 -0.000001425 -0.000000979 3 9 0.000002403 0.000002887 0.000001486 4 8 0.000000696 0.000000864 0.000000353 5 7 -0.000001811 0.000000622 0.000001038 6 7 -0.000002277 0.000001220 0.000001618 7 7 -0.000002707 0.000002258 0.000002242 8 7 0.000000367 -0.000001018 -0.000000476 9 7 -0.000000285 0.000001543 0.000001257 10 6 -0.000002854 0.000002266 0.000002168 11 6 -0.000002153 0.000001359 0.000001398 12 6 -0.000001374 -0.000000336 0.000000159 13 6 0.000000263 -0.000000151 -0.000000087 14 6 0.000000872 -0.000001213 -0.000001124 15 6 0.000002425 -0.000001021 -0.000001312 16 6 0.000000443 -0.000001652 -0.000001193 17 6 -0.000000372 -0.000002777 -0.000001785 18 6 -0.000000102 -0.000001431 -0.000001140 19 6 -0.000000233 0.000001040 0.000000884 20 6 -0.000000237 -0.000000828 -0.000000553 21 6 -0.000001020 -0.000001282 -0.000000830 22 6 -0.000001173 -0.000000631 -0.000000185 23 6 -0.000000276 0.000000414 0.000000339 24 6 0.000000556 0.000000888 0.000000362 25 6 0.000000426 0.000000317 0.000000052 26 6 0.000000628 0.000000362 0.000000137 27 6 0.000001487 0.000001402 0.000000607 28 6 0.000001741 0.000001863 0.000000750 29 6 0.000001386 0.000001131 0.000000523 30 6 0.000000797 0.000000005 -0.000000192 31 6 0.000000338 -0.000000265 -0.000000494 32 1 -0.000003023 0.000002925 0.000002837 33 1 -0.000002093 0.000000877 0.000001134 34 1 0.000000451 0.000000499 0.000000241 35 1 0.000000442 -0.000001856 -0.000001467 36 1 -0.000000913 -0.000003288 -0.000002177 37 1 -0.000001596 -0.000002167 -0.000001134 38 1 -0.000001656 -0.000001052 -0.000000295 39 1 0.000001167 0.000001729 0.000000967 40 1 0.000001210 0.000000606 0.000000187 41 1 0.000001644 0.000001947 0.000001038 42 1 0.000001743 0.000001448 0.000000645 43 1 0.000000508 -0.000000570 -0.000000496 44 1 -0.000001763 -0.000000981 -0.000000249 45 1 -0.000001712 -0.000000667 -0.000000035 46 1 0.000002808 -0.000000301 -0.000000899 47 1 0.000002819 -0.000001781 -0.000001970 48 1 0.000002773 -0.000000746 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000056 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= -3.14D-11 DEPred=-6.62D-12 R= 4.74D+00 Trust test= 4.74D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.59309262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86597 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.411192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972870 6.691879 2 9 0 -2.042495 10.785562 2.824378 3 9 0 2.437551 9.519136 0.032415 4 8 0 1.047521 8.397413 4.476811 5 7 0 1.088621 11.135369 5.110540 6 7 0 2.078655 10.843436 5.978886 7 7 0 2.756060 12.416615 4.498230 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815707 4.289787 11.927164 10 6 0 3.051735 11.639087 5.571722 11 6 0 1.512237 12.064735 4.232926 12 6 0 -0.149019 10.399690 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367159 7.088611 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294459 8.052823 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020134 4.760562 11.221770 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086661 6.433753 10.050953 22 6 0 0.860677 5.874089 10.893471 23 6 0 2.039616 5.337505 10.355809 24 6 0 2.257467 5.370852 8.971711 25 6 0 1.301103 5.929658 8.137436 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187287 9.343376 2.014957 28 6 0 1.327446 9.829059 0.722526 29 6 0 0.361939 10.624962 0.121479 30 6 0 -0.782143 10.938190 0.849599 31 6 0 -0.919447 10.450147 2.139863 32 1 0 4.009175 11.663269 6.073698 33 1 0 0.888005 12.447580 3.438026 34 1 0 0.883795 7.976141 5.342360 35 1 0 -2.247597 8.940689 4.114307 36 1 0 -2.738623 7.099949 8.970152 37 1 0 -0.983367 6.870272 10.480062 38 1 0 0.701958 5.856554 11.966867 39 1 0 3.172421 4.956770 8.560397 40 1 0 1.461725 5.952139 7.064907 41 1 0 1.964084 8.734165 2.460240 42 1 0 0.507698 10.988533 -0.889977 43 1 0 -1.569448 11.556210 0.430768 44 1 0 -0.968699 11.062310 4.851995 45 1 0 -0.299184 10.072545 6.164129 46 1 0 -0.480912 6.483537 3.640643 47 1 0 -2.257156 6.472974 3.592355 48 1 0 -1.339880 7.401358 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402653 3.892659 5.497197 2.810642 0.000000 6 N 5.873988 5.190197 6.102711 3.049999 1.348857 7 N 7.592673 5.337438 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347557 12.624355 13.066386 8.946687 10.038194 10 C 7.160635 5.850435 5.962829 3.965369 2.078518 11 C 6.566336 4.031924 4.998057 3.704686 1.346617 12 C 4.052667 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745284 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288845 9.528511 4.955545 5.850760 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173130 7.912797 9.039692 20 C 3.981365 7.578748 9.445948 4.705145 5.949931 21 C 4.703009 8.659499 10.782501 6.017757 6.920561 22 C 6.077383 9.882370 11.564403 6.897507 7.821465 23 C 6.762400 10.152212 11.145261 6.701485 7.876069 24 C 6.290490 9.251943 9.856556 5.552312 7.035943 25 C 4.973135 7.936500 8.936846 4.422024 6.025502 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584556 29 C 7.841017 3.621154 2.353497 4.939728 5.067476 30 C 6.915769 2.347666 3.612191 4.791647 4.657709 31 C 5.583108 1.357314 4.071554 3.680218 3.650588 32 H 7.942163 6.924678 6.600334 4.689057 3.120254 33 H 6.760063 3.424426 4.751321 4.184301 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174337 35 H 2.853263 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199922 10.607939 6.017343 6.769713 37 H 4.429219 8.663761 11.308071 6.518872 7.163515 38 H 6.780963 10.743009 12.603886 7.916838 8.661675 39 H 7.116278 9.699076 9.699571 5.747077 7.376911 40 H 4.908823 7.322815 7.945542 3.584574 5.551993 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353758 2.558719 4.512692 5.761683 5.398399 44 H 4.128074 2.311030 6.100186 3.362675 2.074789 45 H 3.458558 3.834249 6.737499 2.732532 2.040992 46 H 4.225561 4.648898 5.545411 2.588089 5.124800 47 H 3.521800 4.385691 6.632687 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375356 6.341136 0.000000 9 N 9.019405 11.061521 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746153 0.000000 11 C 2.204717 1.319584 5.592608 11.178421 2.084132 12 C 2.423553 3.593246 3.340184 9.959908 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587163 5.834327 2.469416 10.024803 5.678486 15 C 5.694830 6.820099 3.160441 10.332971 6.692417 16 C 4.670926 6.373362 1.303110 8.881514 5.928018 17 C 5.933980 7.965194 2.304645 7.761420 7.254182 18 C 5.140752 7.267130 1.375899 6.858050 6.437802 19 C 8.085516 10.192687 6.473621 1.162818 8.901581 20 C 5.499936 7.730938 2.454549 5.391183 6.706133 21 C 6.380880 8.643404 3.723887 4.831690 7.550400 22 C 7.094436 9.343245 4.867314 3.508665 8.145977 23 C 7.033793 9.216198 5.076318 2.592560 7.976328 24 C 6.240044 8.360825 4.238350 3.511626 7.175065 25 C 5.423019 7.579006 2.857529 4.834713 6.499629 26 C 3.993675 4.247011 4.401534 11.272722 4.574372 27 C 4.330987 4.251175 5.169165 11.432375 4.625692 28 C 5.405793 4.795031 6.524595 12.744367 5.455646 29 C 6.107705 5.300734 7.194160 13.836081 6.161866 30 C 5.873901 5.293120 6.667718 13.713275 6.122770 31 C 4.886859 4.789388 5.334115 12.496519 5.381591 32 H 2.099530 2.149401 6.262753 9.416407 1.081321 33 H 3.232166 2.148167 6.087728 12.132044 3.144527 34 H 3.170841 4.892416 1.907554 8.095984 4.262598 35 H 5.080704 6.104592 3.318464 10.928645 6.122771 36 H 6.794669 8.857571 3.347899 7.720114 8.104402 37 H 6.739628 8.973714 4.064445 5.637740 7.944523 38 H 7.913293 10.150580 5.828675 3.485938 8.936276 39 H 6.520227 8.504342 4.881305 3.491963 7.321209 40 H 5.048250 7.074784 2.508214 5.652096 6.090903 41 H 4.104024 4.282646 4.916500 10.620906 4.393503 42 H 7.047711 6.010600 8.270986 14.835606 6.974876 43 H 6.678197 5.999547 7.427547 14.627642 6.913148 44 H 3.256402 3.979086 4.063080 10.900257 4.124872 45 H 2.506532 4.195760 2.736949 9.142493 3.746152 46 H 5.570231 6.812844 2.964522 9.588530 6.541280 47 H 6.602705 7.828142 3.475390 10.541110 7.667525 48 H 6.034198 6.809735 4.161733 11.278825 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506309 1.501619 2.481513 17 C 7.150907 4.730105 4.783758 3.914677 4.694584 18 C 6.590869 4.327564 4.230884 3.663405 4.349271 19 C 10.220990 8.882943 8.861720 8.894293 9.233816 20 C 7.277389 5.294020 5.231028 4.918121 5.468144 21 C 8.253113 6.317511 6.466842 6.131351 6.768055 22 C 9.116550 7.394212 7.528691 7.325895 7.875922 23 C 9.111720 7.595079 7.563941 7.518568 7.907958 24 C 8.235261 6.768305 6.540712 6.572197 6.834935 25 C 7.275228 5.577264 5.290900 5.211971 5.527422 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809978 5.814147 34 H 4.282801 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072188 5.684359 5.842802 4.953398 5.700134 37 H 8.499246 6.460298 6.755597 6.299391 7.056413 38 H 9.950473 8.249549 8.489066 8.260851 8.862826 39 H 8.485658 7.238709 6.889349 7.048744 7.169158 40 H 6.736950 5.109245 4.582947 4.582318 4.738396 41 H 3.799905 3.793033 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536005 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446383 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709603 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709691 7.846657 6.941187 8.667653 6.993580 33 H 5.682928 7.575825 7.146219 11.145532 7.982340 34 H 2.442894 4.162622 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553259 9.826389 44 H 3.375472 5.095157 4.964195 9.807999 6.071031 45 H 2.547185 3.860302 3.476798 8.050762 4.410006 46 H 2.756531 4.804552 4.176145 8.526397 5.058110 47 H 2.705172 4.535831 4.423704 9.433457 5.598740 48 H 3.435112 5.728532 5.400644 10.196896 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864568 6.662475 27 C 8.640954 9.537852 9.292108 8.082243 7.010789 28 C 10.027330 10.922810 10.652764 9.422823 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742239 8.164426 7.888658 7.145731 6.668355 33 H 8.991490 9.939577 9.986746 9.087198 8.046018 34 H 5.048920 5.935822 5.782127 4.674044 3.489224 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973122 8.595522 7.334657 6.366738 42 H 11.866054 12.850361 12.678667 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016459 8.170904 8.492074 7.731293 6.503094 45 H 5.328543 6.429540 6.742460 6.043583 4.859873 46 H 6.422616 7.401000 7.263601 6.095660 4.868624 47 H 6.813668 7.961523 8.092951 7.108724 5.797772 48 H 7.822465 8.915003 8.895408 7.770300 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260275 7.057572 7.125564 33 H 3.000169 3.427940 3.797855 3.820754 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192567 37 H 8.274266 9.082179 10.454845 11.099900 10.456302 38 H 9.984005 10.556230 11.941827 12.773666 12.313376 39 H 8.093597 8.125629 9.411447 10.547158 10.529594 40 H 5.852827 6.089154 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421685 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888534 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645583 8.506115 5.201009 5.216192 37 H 9.076261 8.204531 9.175983 5.577206 6.812323 38 H 10.968139 8.909830 10.780416 6.957716 8.937252 39 H 9.388495 7.201455 9.357856 4.970932 8.063245 40 H 7.082239 6.331587 7.461512 2.719881 5.603261 41 H 3.370755 5.081252 3.987914 3.169896 4.529553 42 H 3.392128 7.823578 4.583127 6.932386 6.068623 43 H 2.137027 7.935689 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046175 46 H 4.263643 7.273944 6.122482 2.643129 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745233 10.012470 7.276036 5.403238 42 H 11.085208 12.184463 13.844616 11.523562 9.463382 43 H 9.702903 11.103595 13.066253 11.494729 9.198120 44 H 5.982654 7.017730 8.972870 8.257041 6.076000 45 H 4.760352 5.417558 7.242143 6.630633 4.570552 46 H 5.820730 6.868747 8.433167 6.315207 3.972632 47 H 5.435588 7.015761 8.903302 7.514028 5.114681 48 H 6.733537 8.114916 9.912836 8.025321 5.639173 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761352 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921027297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377287535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2274 2074. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000142 -0.000003062 -0.000002126 2 9 -0.000000282 -0.000001468 -0.000000935 3 9 0.000002437 0.000002887 0.000001448 4 8 0.000000692 0.000000732 0.000000444 5 7 -0.000002179 0.000000802 0.000000966 6 7 -0.000002218 0.000001492 0.000001427 7 7 -0.000002665 0.000002202 0.000002269 8 7 0.000000341 -0.000000848 -0.000001035 9 7 -0.000000397 0.000001624 0.000001144 10 6 -0.000002501 0.000002227 0.000002394 11 6 -0.000002297 0.000001111 0.000001475 12 6 -0.000001362 -0.000000350 0.000000030 13 6 0.000000198 -0.000000014 -0.000000146 14 6 0.000000788 -0.000001229 -0.000001042 15 6 0.000002405 -0.000000986 -0.000001322 16 6 0.000000281 -0.000001578 -0.000001311 17 6 -0.000000676 -0.000002536 -0.000001752 18 6 -0.000000154 -0.000001571 -0.000000959 19 6 -0.000000277 0.000001010 0.000000862 20 6 -0.000000161 -0.000000864 -0.000000555 21 6 -0.000000978 -0.000001335 -0.000000577 22 6 -0.000000964 -0.000000711 -0.000000263 23 6 -0.000000300 0.000000440 0.000000348 24 6 0.000000519 0.000000883 0.000000572 25 6 0.000000692 0.000000212 0.000000045 26 6 0.000000724 0.000000276 -0.000000016 27 6 0.000001271 0.000001451 0.000000757 28 6 0.000001759 0.000001763 0.000000980 29 6 0.000001489 0.000001130 0.000000382 30 6 0.000000690 0.000000032 -0.000000145 31 6 0.000000415 -0.000000459 -0.000000209 32 1 -0.000002971 0.000002980 0.000002873 33 1 -0.000002060 0.000000894 0.000001158 34 1 0.000000611 0.000000468 0.000000195 35 1 0.000000471 -0.000001916 -0.000001455 36 1 -0.000000918 -0.000003314 -0.000002102 37 1 -0.000001647 -0.000002129 -0.000001118 38 1 -0.000001667 -0.000001037 -0.000000354 39 1 0.000001111 0.000001732 0.000000966 40 1 0.000001183 0.000000611 0.000000102 41 1 0.000001600 0.000002029 0.000001007 42 1 0.000001745 0.000001475 0.000000582 43 1 0.000000440 -0.000000534 -0.000000531 44 1 -0.000001760 -0.000000951 -0.000000265 45 1 -0.000001730 -0.000000683 -0.000000085 46 1 0.000002794 -0.000000313 -0.000000926 47 1 0.000002858 -0.000001786 -0.000001989 48 1 0.000002790 -0.000000787 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000056 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= 7.73D-12 DEPred=-8.41D-12 R=-9.19D-01 Trust test=-9.19D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.60010233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.800290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978904 7 7 0 2.756052 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815700 4.289741 11.927143 10 6 0 3.051714 11.639112 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437487 16 6 0 -1.515316 7.866029 5.789414 17 6 0 -2.201014 7.294496 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760526 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433760 10.050954 22 6 0 0.860687 5.874084 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257457 5.370824 8.971699 25 6 0 1.301095 5.929642 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663302 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.100001 8.970170 37 1 0 -0.983346 6.870293 10.480069 38 1 0 0.701974 5.856553 11.966864 39 1 0 3.172402 4.956727 8.560380 40 1 0 1.461711 5.952119 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480894 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497204 2.810640 0.000000 6 N 5.873950 5.190202 6.102732 3.050004 1.348857 7 N 7.592642 5.337451 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066377 8.946687 10.038224 10 C 7.160599 5.850444 5.962849 3.965367 2.078519 11 C 6.566310 4.031935 4.998054 3.704675 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173121 7.912797 9.039719 20 C 3.981366 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017750 6.920562 22 C 6.077384 9.882377 11.564394 6.897502 7.821474 23 C 6.762400 10.152220 11.145253 6.701485 7.876091 24 C 6.290490 9.251951 9.856550 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422027 6.025525 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600361 4.689058 3.120255 33 H 6.760045 3.424441 4.751304 4.184287 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017334 6.769683 37 H 4.429222 8.663765 11.308063 6.518863 7.163505 38 H 6.780964 10.743018 12.603875 7.916831 8.661680 39 H 7.116277 9.699084 9.699568 5.747085 7.376950 40 H 4.908822 7.322818 7.945540 3.584584 5.552024 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128052 2.311027 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340197 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304646 7.761421 7.254147 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085545 10.192707 6.473620 1.162818 8.901604 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380871 8.643396 3.723888 4.831690 7.550387 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033816 9.216212 5.076317 2.592560 7.976344 24 C 6.240080 8.360848 4.238349 3.511626 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331003 4.251178 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300750 7.194158 13.836081 6.161888 30 C 5.873916 5.293137 6.667717 13.713279 6.122789 31 C 4.886869 4.789401 5.334115 12.496525 5.381605 32 H 2.099530 2.149402 6.262753 9.416435 1.081321 33 H 3.232165 2.148167 6.087734 12.132066 3.144527 34 H 3.170849 4.892412 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794627 8.857536 3.347899 7.720116 8.104360 37 H 6.739604 8.973695 4.064447 5.637740 7.944495 38 H 7.913288 10.150575 5.828676 3.485938 8.936265 39 H 6.520278 8.504377 4.881304 3.491962 7.321255 40 H 5.048290 7.074808 2.508211 5.652096 6.090937 41 H 4.104039 4.282642 4.916498 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570234 6.812840 2.964506 9.588497 6.541280 47 H 6.602706 7.828140 3.475377 10.541081 7.667525 48 H 6.034203 6.809735 4.161723 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221012 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116556 7.394227 7.528693 7.325894 7.875908 23 C 9.111737 7.595102 7.563946 7.518566 7.907937 24 C 8.235283 6.768333 6.540719 6.572193 6.834911 25 C 7.275245 5.577287 5.290906 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499238 6.460300 6.755595 6.299393 7.056410 38 H 9.950476 8.249562 8.489067 8.260851 8.862815 39 H 8.485688 7.238742 6.889359 7.048739 7.169129 40 H 6.736972 5.109272 4.582955 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088013 5.429666 6.191295 6.119748 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846618 6.941169 8.667676 6.993573 33 H 5.682926 7.575811 7.146218 11.145552 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756530 4.804558 4.176136 8.526367 5.058092 47 H 2.705174 4.535845 4.423699 9.433430 5.598726 48 H 3.435112 5.728539 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027325 10.922804 10.652760 9.422820 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305495 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831768 32 H 7.742219 8.164416 7.888672 7.145762 6.668377 33 H 8.991495 9.939586 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674048 3.489228 35 H 6.796926 8.063655 8.385673 7.525537 6.151839 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016475 8.170927 8.492102 7.731323 6.503120 45 H 5.328556 6.429561 6.742492 6.043620 4.859906 46 H 6.422600 7.400979 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092926 7.108694 5.797745 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260300 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274264 9.082173 10.454839 11.099897 10.456303 38 H 9.984005 10.556223 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666548 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645534 8.506098 5.201001 5.216192 37 H 9.076262 8.204494 9.175982 5.577197 6.812330 38 H 10.968142 8.909811 10.780424 6.957710 8.937257 39 H 9.388500 7.201507 9.357880 4.970940 8.063243 40 H 7.082241 6.331624 7.461529 2.719892 5.603257 41 H 3.370755 5.081267 3.987893 3.169894 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046171 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276036 5.403241 42 H 11.085201 12.184460 13.844613 11.523561 9.463380 43 H 9.702895 11.103598 13.066258 11.494733 9.198121 44 H 5.982640 7.017741 8.972891 8.257075 6.076027 45 H 4.760326 5.417560 7.242161 6.630676 4.570588 46 H 5.820738 6.868738 8.433148 6.315170 3.972598 47 H 5.435605 7.015762 8.903290 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563344 5.200210 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921719407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377979599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000331 -0.000003038 -0.000002102 2 9 -0.000000318 -0.000001435 -0.000001001 3 9 0.000002419 0.000002886 0.000001476 4 8 0.000000692 0.000000894 0.000000354 5 7 -0.000001729 0.000000643 0.000001014 6 7 -0.000002325 0.000001216 0.000001614 7 7 -0.000002743 0.000002270 0.000002197 8 7 0.000000399 -0.000000996 -0.000000594 9 7 -0.000000284 0.000001543 0.000001259 10 6 -0.000002866 0.000002252 0.000002197 11 6 -0.000002168 0.000001343 0.000001426 12 6 -0.000001329 -0.000000325 0.000000167 13 6 0.000000219 -0.000000202 -0.000000127 14 6 0.000000859 -0.000001193 -0.000001081 15 6 0.000002396 -0.000001016 -0.000001316 16 6 0.000000371 -0.000001644 -0.000001204 17 6 -0.000000454 -0.000002755 -0.000001816 18 6 -0.000000128 -0.000001443 -0.000001044 19 6 -0.000000340 0.000001105 0.000000790 20 6 -0.000000222 -0.000000828 -0.000000544 21 6 -0.000001019 -0.000001288 -0.000000749 22 6 -0.000001083 -0.000000673 -0.000000219 23 6 -0.000000236 0.000000386 0.000000354 24 6 0.000000567 0.000000868 0.000000489 25 6 0.000000501 0.000000279 0.000000038 26 6 0.000000635 0.000000381 0.000000117 27 6 0.000001461 0.000001411 0.000000630 28 6 0.000001767 0.000001838 0.000000778 29 6 0.000001378 0.000001148 0.000000502 30 6 0.000000755 0.000000009 -0.000000155 31 6 0.000000340 -0.000000274 -0.000000470 32 1 -0.000003011 0.000002930 0.000002844 33 1 -0.000002079 0.000000869 0.000001139 34 1 0.000000452 0.000000492 0.000000250 35 1 0.000000470 -0.000001877 -0.000001461 36 1 -0.000000907 -0.000003287 -0.000002159 37 1 -0.000001610 -0.000002154 -0.000001146 38 1 -0.000001668 -0.000001042 -0.000000319 39 1 0.000001131 0.000001741 0.000000959 40 1 0.000001198 0.000000613 0.000000157 41 1 0.000001647 0.000001951 0.000001030 42 1 0.000001746 0.000001451 0.000000629 43 1 0.000000514 -0.000000574 -0.000000502 44 1 -0.000001779 -0.000000976 -0.000000250 45 1 -0.000001716 -0.000000668 -0.000000024 46 1 0.000002814 -0.000000307 -0.000000900 47 1 0.000002841 -0.000001772 -0.000001976 48 1 0.000002774 -0.000000754 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001412 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 0.000000047 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= 5.91D-12 DEPred=-8.80D-12 R=-6.72D-01 Trust test=-6.72D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.37397180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00001 0.00001 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00001 0.00001 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.871041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972882 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437555 9.519137 0.032418 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078648 10.843444 5.978890 7 7 0 2.756056 12.416618 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289775 11.927158 10 6 0 3.051729 11.639094 5.571726 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367155 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020133 4.760552 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086658 6.433755 10.050954 22 6 0 0.860680 5.874088 10.893470 23 6 0 2.039616 5.337499 10.355806 24 6 0 2.257463 5.370843 8.971707 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782143 10.938185 0.849596 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009167 11.663279 6.073705 33 1 0 0.888004 12.447578 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099965 8.970158 37 1 0 -0.983361 6.870279 10.480064 38 1 0 0.701963 5.856555 11.966867 39 1 0 3.172415 4.956757 8.560392 40 1 0 1.461720 5.952132 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507700 10.988528 -0.889978 43 1 0 -1.569449 11.556203 0.430763 44 1 0 -0.968703 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497197 2.810641 0.000000 6 N 5.873977 5.190199 6.102715 3.050001 1.348857 7 N 7.592663 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624358 13.066383 8.946687 10.038202 10 C 7.160625 5.850437 5.962831 3.965369 2.078518 11 C 6.566327 4.031926 4.998054 3.704683 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782499 6.017755 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145259 6.701485 7.876075 24 C 6.290490 9.251946 9.856554 5.552313 7.035952 25 C 4.973135 7.936502 8.936845 4.422025 6.025509 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578214 28 C 7.600883 4.085240 1.343368 4.027731 4.584557 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942152 6.924680 6.600338 4.689058 3.120254 33 H 6.760056 3.424429 4.751316 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663762 11.308069 6.518869 7.163512 38 H 6.780963 10.743012 12.603882 7.916836 8.661676 39 H 7.116278 9.699079 9.699570 5.747080 7.376923 40 H 4.908823 7.322816 7.945542 3.584577 5.552002 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128066 2.311030 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385690 6.632688 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019415 11.061528 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746162 0.000000 11 C 2.204717 1.319584 5.592610 11.178428 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460160 13 C 3.273616 4.331232 2.941162 9.944813 4.230186 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820098 3.160438 10.332964 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928017 17 C 5.933971 7.965186 2.304645 7.761420 7.254172 18 C 5.140750 7.267128 1.375900 6.858050 6.437799 19 C 8.085525 10.192694 6.473621 1.162818 8.901589 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643403 3.723888 4.831690 7.550398 22 C 7.094437 9.343246 4.867315 3.508665 8.145977 23 C 7.033800 9.216204 5.076317 2.592560 7.976334 24 C 6.240055 8.360833 4.238350 3.511626 7.175075 25 C 5.423028 7.579012 2.857529 4.834713 6.499637 26 C 3.993677 4.247011 4.401534 11.272722 4.574374 27 C 4.330990 4.251174 5.169165 11.432373 4.625694 28 C 5.405796 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122773 31 C 4.886861 4.789390 5.334115 12.496520 5.381593 32 H 2.099530 2.149401 6.262755 9.416417 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170844 4.892416 1.907554 8.095984 4.262599 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794657 8.857561 3.347899 7.720115 8.104391 37 H 6.739622 8.973709 4.064446 5.637740 7.944516 38 H 7.913292 10.150579 5.828675 3.485938 8.936274 39 H 6.520242 8.504354 4.881305 3.491963 7.321224 40 H 5.048263 7.074793 2.508213 5.652096 6.090915 41 H 4.104027 4.282644 4.916500 10.620904 4.393504 42 H 7.047714 6.010602 8.270986 14.835606 6.974880 43 H 6.678200 5.999550 7.427547 14.627644 6.913151 44 H 3.256402 3.979086 4.063084 10.900266 4.124872 45 H 2.506532 4.195760 2.736954 9.142502 3.746152 46 H 5.570232 6.812843 2.964518 9.588521 6.541281 47 H 6.602706 7.828141 3.475387 10.541103 7.667525 48 H 6.034199 6.809734 4.161730 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220997 8.882950 8.861722 8.894292 9.233810 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116552 7.394215 7.528692 7.325895 7.875919 23 C 9.111726 7.595085 7.563942 7.518568 7.907952 24 C 8.235268 6.768312 6.540714 6.572196 6.834929 25 C 7.275234 5.577270 5.290902 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499244 6.460298 6.755596 6.299392 7.056412 38 H 9.950474 8.249552 8.489066 8.260851 8.862823 39 H 8.485668 7.238718 6.889352 7.048742 7.169150 40 H 6.736958 5.109252 4.582949 4.582316 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846647 6.941183 8.667662 6.993580 33 H 5.682927 7.575820 7.146218 11.145538 7.982342 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578391 43 H 6.506573 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476799 8.050771 4.410010 46 H 2.756531 4.804554 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598736 48 H 3.435112 5.728534 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537851 9.292107 8.082243 7.010789 28 C 10.027328 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742235 8.164425 7.888664 7.145742 6.668364 33 H 8.991491 9.939579 9.986751 9.087204 8.046023 34 H 5.048918 5.935821 5.782127 4.674046 3.489225 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595521 7.334656 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964482 44 H 7.016462 8.170909 8.492081 7.731301 6.503101 45 H 5.328546 6.429545 6.742468 6.043593 4.859882 46 H 6.422612 7.400995 7.263594 6.095651 4.868617 47 H 6.813667 7.961519 8.092944 7.108716 5.797764 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057576 7.125568 33 H 3.000167 3.427936 3.797850 3.820752 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016894 9.192565 37 H 8.274266 9.082177 10.454843 11.099899 10.456302 38 H 9.984005 10.556228 11.941825 12.773665 12.313376 39 H 8.093599 8.125629 9.411447 10.547158 10.529595 40 H 5.852828 6.089154 7.434671 8.441326 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645570 8.506109 5.201006 5.216192 37 H 9.076262 8.204522 9.175982 5.577203 6.812325 38 H 10.968140 8.909826 10.780418 6.957714 8.937253 39 H 9.388496 7.201473 9.357864 4.970935 8.063245 40 H 7.082240 6.331600 7.461518 2.719884 5.603260 41 H 3.370755 5.081254 3.987908 3.169896 4.529554 42 H 3.392128 7.823583 4.583125 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554314 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593531 3.805503 2.543554 3.046175 46 H 4.263643 7.273944 6.122480 2.643127 3.063190 47 H 4.440394 8.506652 6.753647 3.897126 2.522329 48 H 3.087822 7.768076 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276036 5.403240 42 H 11.085206 12.184462 13.844615 11.523562 9.463382 43 H 9.702901 11.103596 13.066254 11.494731 9.198121 44 H 5.982648 7.017731 8.972874 8.257051 6.076007 45 H 4.760344 5.417558 7.242147 6.630644 4.570562 46 H 5.820733 6.868745 8.433162 6.315197 3.972623 47 H 5.435593 7.015762 8.903299 7.514018 5.114671 48 H 6.733540 8.114915 9.912833 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921458848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377719042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000021 -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2575 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000215 -0.000003043 -0.000002117 2 9 -0.000000293 -0.000001464 -0.000000926 3 9 0.000002421 0.000002890 0.000001466 4 8 0.000000718 0.000000736 0.000000435 5 7 -0.000002158 0.000000749 0.000000969 6 7 -0.000002208 0.000001483 0.000001447 7 7 -0.000002674 0.000002188 0.000002287 8 7 0.000000361 -0.000000880 -0.000000903 9 7 -0.000000348 0.000001590 0.000001190 10 6 -0.000002516 0.000002246 0.000002373 11 6 -0.000002259 0.000001166 0.000001461 12 6 -0.000001378 -0.000000331 0.000000040 13 6 0.000000183 -0.000000069 -0.000000125 14 6 0.000000823 -0.000001212 -0.000001073 15 6 0.000002406 -0.000000994 -0.000001321 16 6 0.000000322 -0.000001604 -0.000001274 17 6 -0.000000601 -0.000002576 -0.000001762 18 6 -0.000000147 -0.000001545 -0.000001023 19 6 -0.000000450 0.000001123 0.000000709 20 6 -0.000000169 -0.000000862 -0.000000563 21 6 -0.000000972 -0.000001328 -0.000000592 22 6 -0.000000891 -0.000000744 -0.000000291 23 6 -0.000000230 0.000000397 0.000000400 24 6 0.000000506 0.000000881 0.000000659 25 6 0.000000668 0.000000211 0.000000051 26 6 0.000000680 0.000000282 0.000000024 27 6 0.000001334 0.000001438 0.000000721 28 6 0.000001749 0.000001792 0.000000926 29 6 0.000001472 0.000001128 0.000000415 30 6 0.000000731 0.000000021 -0.000000165 31 6 0.000000379 -0.000000417 -0.000000272 32 1 -0.000002984 0.000002975 0.000002865 33 1 -0.000002068 0.000000885 0.000001147 34 1 0.000000594 0.000000464 0.000000201 35 1 0.000000451 -0.000001891 -0.000001462 36 1 -0.000000912 -0.000003307 -0.000002117 37 1 -0.000001643 -0.000002129 -0.000001130 38 1 -0.000001677 -0.000001031 -0.000000373 39 1 0.000001087 0.000001743 0.000000959 40 1 0.000001178 0.000000613 0.000000122 41 1 0.000001611 0.000002012 0.000001017 42 1 0.000001742 0.000001465 0.000000603 43 1 0.000000453 -0.000000546 -0.000000523 44 1 -0.000001783 -0.000000940 -0.000000269 45 1 -0.000001728 -0.000000689 -0.000000074 46 1 0.000002799 -0.000000311 -0.000000919 47 1 0.000002849 -0.000001789 -0.000001985 48 1 0.000002790 -0.000000778 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001411 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 0.000000049 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= -2.00D-11 DEPred=-4.87D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.01954761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.541353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972917 6.691895 2 9 0 -2.042504 10.785543 2.824361 3 9 0 2.437563 9.519136 0.032425 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088603 11.135388 5.110542 6 7 0 2.078624 10.843471 5.978907 7 7 0 2.756049 12.416628 4.498238 8 7 0 -0.525810 7.362372 6.471547 9 7 0 3.815698 4.289732 11.927139 10 6 0 3.051709 11.639117 5.571747 11 6 0 1.512230 12.064741 4.232920 12 6 0 -0.149034 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294504 8.052839 18 6 0 -0.885712 7.039721 7.759749 19 6 0 3.020128 4.760518 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433763 10.050955 22 6 0 0.860689 5.874084 10.893466 23 6 0 2.039614 5.337477 10.355796 24 6 0 2.257454 5.370816 8.971696 25 6 0 1.301093 5.929637 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361942 10.624944 0.121472 30 6 0 -0.782145 10.938167 0.849586 31 6 0 -0.919450 10.450133 2.139852 32 1 0 4.009141 11.663311 6.073738 33 1 0 0.888010 12.447572 3.438004 34 1 0 0.883796 7.976154 5.342368 35 1 0 -2.247597 8.940680 4.114300 36 1 0 -2.738603 7.100013 8.970175 37 1 0 -0.983340 6.870299 10.480070 38 1 0 0.701978 5.856555 11.966864 39 1 0 3.172397 4.956716 8.560376 40 1 0 1.461707 5.952112 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988509 -0.889986 43 1 0 -1.569455 11.556178 0.430746 44 1 0 -0.968715 11.062318 4.851975 45 1 0 -0.299209 10.072565 6.164122 46 1 0 -0.480891 6.483537 3.640662 47 1 0 -2.257134 6.472962 3.592364 48 1 0 -1.339858 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876310 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402616 3.892665 5.497203 2.810639 0.000000 6 N 5.873942 5.190203 6.102734 3.050005 1.348857 7 N 7.592635 5.337453 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323691 9 N 9.347558 12.624368 13.066375 8.946687 10.038230 10 C 7.160591 5.850446 5.962851 3.965368 2.078519 11 C 6.566304 4.031938 4.998051 3.704673 1.346617 12 C 4.052635 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850732 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508576 12.173119 7.912797 9.039725 20 C 3.981366 7.578753 9.445941 4.705142 5.949939 21 C 4.703011 8.659505 10.782491 6.017749 6.920561 22 C 6.077384 9.882379 11.564392 6.897501 7.821475 23 C 6.762400 10.152223 11.145252 6.701485 7.876096 24 C 6.290489 9.251953 9.856550 5.552317 7.035980 25 C 4.973135 7.936507 8.936842 4.422029 6.025532 26 C 5.250405 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621154 2.353497 4.939727 5.067485 30 C 6.915760 2.347666 3.612191 4.791646 4.657719 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942115 6.924690 6.600364 4.689059 3.120255 33 H 6.760040 3.424443 4.751298 4.184284 2.135286 34 H 4.108079 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017332 6.769677 37 H 4.429222 8.663766 11.308060 6.518860 7.163502 38 H 6.780965 10.743019 12.603872 7.916829 8.661680 39 H 7.116277 9.699087 9.699568 5.747088 7.376960 40 H 4.908821 7.322820 7.945541 3.584587 5.552032 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353748 2.558719 4.512693 5.761683 5.398409 44 H 4.128047 2.311027 6.100181 3.362675 2.074790 45 H 3.458514 3.834243 6.737501 2.732535 2.040991 46 H 4.225579 4.648896 5.545413 2.588090 5.124800 47 H 3.521833 4.385687 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341139 0.000000 9 N 9.019445 11.061549 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746187 0.000000 11 C 2.204717 1.319584 5.592614 11.178450 2.084132 12 C 2.423553 3.593246 3.340199 9.959942 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230188 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160427 10.332942 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933939 7.965161 2.304646 7.761420 7.254140 18 C 5.140739 7.267118 1.375900 6.858049 6.437786 19 C 8.085551 10.192712 6.473620 1.162818 8.901610 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643394 3.723888 4.831690 7.550384 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033821 9.216216 5.076317 2.592560 7.976348 24 C 6.240089 8.360855 4.238349 3.511625 7.175103 25 C 5.423055 7.579027 2.857528 4.834712 6.499657 26 C 3.993688 4.247016 4.401535 11.272725 4.574384 27 C 4.331005 4.251177 5.169163 11.432371 4.625708 28 C 5.405813 4.795040 6.524592 12.744361 5.455667 29 C 6.107725 5.300751 7.194159 13.836081 6.161890 30 C 5.873918 5.293139 6.667718 13.713280 6.122791 31 C 4.886871 4.789403 5.334116 12.496526 5.381607 32 H 2.099530 2.149402 6.262755 9.416443 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170852 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794618 8.857529 3.347899 7.720115 8.104351 37 H 6.739598 8.973690 4.064448 5.637740 7.944488 38 H 7.913286 10.150573 5.828676 3.485938 8.936262 39 H 6.520291 8.504387 4.881303 3.491962 7.321268 40 H 5.048302 7.074816 2.508211 5.652096 6.090947 41 H 4.104041 4.282639 4.916497 10.620898 4.393514 42 H 7.047732 6.010619 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427548 14.627650 6.913170 44 H 3.256401 3.979089 4.063099 10.900297 4.124873 45 H 2.506529 4.195760 2.736969 9.142537 3.746151 46 H 5.570236 6.812839 2.964503 9.588492 6.541281 47 H 6.602707 7.828140 3.475374 10.541075 7.667525 48 H 6.034204 6.809735 4.161721 11.278795 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730086 4.783748 3.914677 4.694592 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221016 8.882975 8.861728 8.894289 9.233789 20 C 7.277393 5.294035 5.231030 4.918119 5.468130 21 C 8.253112 6.317521 6.466842 6.131351 6.768045 22 C 9.116557 7.394229 7.528693 7.325894 7.875906 23 C 9.111741 7.595107 7.563947 7.518565 7.907934 24 C 8.235289 6.768339 6.540721 6.572193 6.834906 25 C 7.275250 5.577293 5.290908 5.211967 5.527396 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072156 5.684335 5.842791 4.953398 5.700146 37 H 8.499234 6.460299 6.755594 6.299393 7.056410 38 H 9.950476 8.249564 8.489066 8.260851 8.862813 39 H 8.485697 7.238750 6.889362 7.048738 7.169124 40 H 6.736979 5.109279 4.582958 4.582311 4.738364 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709679 7.846610 6.941167 8.667682 6.993573 33 H 5.682925 7.575808 7.146217 11.145557 7.982348 34 H 2.442890 4.162612 3.138757 7.033588 3.729521 35 H 2.120641 4.268976 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859638 42 H 7.645709 10.047732 9.610018 13.848982 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095145 4.964204 9.808037 6.071052 45 H 2.547178 3.860275 3.476802 8.050803 4.410027 46 H 2.756530 4.804559 4.176135 8.526361 5.058089 47 H 2.705174 4.535848 4.423699 9.433424 5.598724 48 H 3.435112 5.728540 5.400638 10.196868 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292104 8.082242 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742215 8.164415 7.888677 7.145772 6.668384 33 H 8.991495 9.939588 9.986766 9.087222 8.046036 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334654 6.366736 42 H 11.866050 12.850358 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255783 11.218367 9.964484 44 H 7.016478 8.170930 8.492107 7.731330 6.503125 45 H 5.328558 6.429564 6.742498 6.043628 4.859913 46 H 6.422598 7.400976 7.263569 6.095622 4.868591 47 H 6.813659 7.961506 8.092922 7.108688 5.797740 48 H 7.822455 8.914987 8.895384 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260303 7.057601 7.125589 33 H 3.000160 3.427920 3.797836 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272184 8.295802 9.591879 10.016889 9.192558 37 H 8.274263 9.082170 10.454837 11.099896 10.456303 38 H 9.984004 10.556221 11.941819 12.773663 12.313378 39 H 8.093604 8.125631 9.411447 10.547159 10.529599 40 H 5.852832 6.089157 7.434671 8.441326 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012121 5.443940 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822144 8.645524 8.506094 5.200998 5.216192 37 H 9.076262 8.204486 9.175981 5.577194 6.812330 38 H 10.968142 8.909807 10.780425 6.957708 8.937258 39 H 9.388502 7.201522 9.357887 4.970943 8.063243 40 H 7.082243 6.331635 7.461534 2.719895 5.603257 41 H 3.370755 5.081269 3.987888 3.169894 4.529554 42 H 3.392128 7.823611 4.583121 6.932386 6.068621 43 H 2.137027 7.935714 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046170 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012457 7.276037 5.403242 42 H 11.085201 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103598 13.066259 11.494735 9.198122 44 H 5.982636 7.017741 8.972894 8.257083 6.076033 45 H 4.760320 5.417559 7.242163 6.630685 4.570596 46 H 5.820740 6.868737 8.433145 6.315163 3.972592 47 H 5.435610 7.015763 8.903289 7.513984 5.114640 48 H 6.733548 8.114913 9.912823 8.025285 5.639142 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465203 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922032513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378292676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3500 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3365 637. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000346 -0.000003040 -0.000002110 2 9 -0.000000344 -0.000001425 -0.000000982 3 9 0.000002415 0.000002888 0.000001474 4 8 0.000000671 0.000000871 0.000000377 5 7 -0.000001801 0.000000611 0.000001009 6 7 -0.000002307 0.000001233 0.000001604 7 7 -0.000002688 0.000002258 0.000002247 8 7 0.000000353 -0.000000971 -0.000000596 9 7 -0.000000293 0.000001546 0.000001251 10 6 -0.000002827 0.000002281 0.000002172 11 6 -0.000002194 0.000001346 0.000001424 12 6 -0.000001387 -0.000000322 0.000000169 13 6 0.000000250 -0.000000156 -0.000000133 14 6 0.000000871 -0.000001203 -0.000001078 15 6 0.000002419 -0.000001029 -0.000001319 16 6 0.000000415 -0.000001646 -0.000001217 17 6 -0.000000438 -0.000002769 -0.000001786 18 6 -0.000000127 -0.000001442 -0.000001061 19 6 -0.000000235 0.000001045 0.000000882 20 6 -0.000000211 -0.000000839 -0.000000564 21 6 -0.000001030 -0.000001276 -0.000000760 22 6 -0.000001144 -0.000000645 -0.000000186 23 6 -0.000000264 0.000000404 0.000000359 24 6 0.000000558 0.000000884 0.000000386 25 6 0.000000464 0.000000292 0.000000025 26 6 0.000000682 0.000000352 0.000000093 27 6 0.000001426 0.000001426 0.000000640 28 6 0.000001743 0.000001834 0.000000813 29 6 0.000001425 0.000001126 0.000000487 30 6 0.000000759 0.000000023 -0.000000187 31 6 0.000000381 -0.000000321 -0.000000421 32 1 -0.000003021 0.000002926 0.000002838 33 1 -0.000002081 0.000000869 0.000001138 34 1 0.000000469 0.000000505 0.000000221 35 1 0.000000461 -0.000001870 -0.000001460 36 1 -0.000000910 -0.000003293 -0.000002157 37 1 -0.000001612 -0.000002153 -0.000001142 38 1 -0.000001665 -0.000001045 -0.000000305 39 1 0.000001157 0.000001731 0.000000958 40 1 0.000001202 0.000000613 0.000000170 41 1 0.000001626 0.000001964 0.000001018 42 1 0.000001741 0.000001456 0.000000627 43 1 0.000000492 -0.000000558 -0.000000509 44 1 -0.000001749 -0.000000988 -0.000000238 45 1 -0.000001705 -0.000000660 -0.000000046 46 1 0.000002800 -0.000000298 -0.000000903 47 1 0.000002827 -0.000001782 -0.000001973 48 1 0.000002772 -0.000000755 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001411 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 0.000000046 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= -2.68D-11 DEPred=-7.54D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.57181751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425124D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.556235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691884 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078646 10.843445 5.978891 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927157 10 6 0 3.051727 11.639096 5.571728 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462882 8.663408 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099968 8.970159 37 1 0 -0.983358 6.870282 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172413 4.956752 8.560391 40 1 0 1.461718 5.952129 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497197 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592661 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066383 8.946687 10.038204 10 C 7.160622 5.850438 5.962832 3.965370 2.078518 11 C 6.566326 4.031927 4.998053 3.704683 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942150 6.924681 6.600339 4.689059 3.120254 33 H 6.760055 3.424430 4.751314 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769702 37 H 4.429220 8.663762 11.308068 6.518868 7.163510 38 H 6.780963 10.743012 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699571 5.747081 7.376927 40 H 4.908822 7.322817 7.945543 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458545 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928016 17 C 5.933969 7.965184 2.304645 7.761420 7.254170 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085527 10.192696 6.473621 1.162818 8.901591 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380877 8.643401 3.723888 4.831690 7.550396 22 C 7.094437 9.343245 4.867315 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240059 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579014 2.857529 4.834713 6.499640 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455650 29 C 6.107709 5.300736 7.194160 13.836081 6.161871 30 C 5.873905 5.293124 6.667718 13.713276 6.122774 31 C 4.886862 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892416 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794655 8.857558 3.347899 7.720114 8.104388 37 H 6.739619 8.973706 4.064446 5.637740 7.944512 38 H 7.913291 10.150578 5.828675 3.485938 8.936272 39 H 6.520248 8.504359 4.881305 3.491963 7.321229 40 H 5.048267 7.074797 2.508213 5.652096 6.090920 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256402 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195760 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541281 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349269 19 C 10.220998 8.882952 8.861722 8.894292 9.233808 20 C 7.277390 5.294024 5.231029 4.918120 5.468141 21 C 8.253112 6.317513 6.466842 6.131351 6.768052 22 C 9.116552 7.394216 7.528692 7.325895 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907951 24 C 8.235271 6.768315 6.540715 6.572196 6.834927 25 C 7.275236 5.577272 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700138 37 H 8.499242 6.460297 6.755596 6.299391 7.056413 38 H 9.950473 8.249552 8.489066 8.260851 8.862823 39 H 8.485671 7.238722 6.889353 7.048742 7.169149 40 H 6.736961 5.109255 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920551 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709688 7.846645 6.941182 8.667664 6.993580 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375472 5.095153 4.964196 9.808009 6.071036 45 H 2.547183 3.860294 3.476799 8.050773 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535837 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963624 7.864570 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377762 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388505 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164424 7.888665 7.145746 6.668367 33 H 8.991491 9.939579 9.986752 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385672 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016462 8.170910 8.492082 7.731303 6.503103 45 H 5.328546 6.429545 6.742470 6.043596 4.859885 46 H 6.422611 7.400994 7.263593 6.095650 4.868615 47 H 6.813666 7.961518 8.092943 7.108714 5.797763 48 H 7.822462 8.914999 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260280 7.057578 7.125570 33 H 3.000166 3.427934 3.797848 3.820751 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089156 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822150 8.645567 8.506108 5.201006 5.216192 37 H 9.076261 8.204518 9.175981 5.577202 6.812325 38 H 10.968139 8.909824 10.780417 6.957713 8.937253 39 H 9.388498 7.201479 9.357867 4.970936 8.063245 40 H 7.082242 6.331605 7.461521 2.719886 5.603261 41 H 3.370755 5.081255 3.987906 3.169895 4.529554 42 H 3.392128 7.823584 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273945 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463383 43 H 9.702900 11.103596 13.066254 11.494732 9.198122 44 H 5.982647 7.017731 8.972875 8.257054 6.076010 45 H 4.760342 5.417557 7.242147 6.630648 4.570565 46 H 5.820733 6.868745 8.433161 6.315195 3.972621 47 H 5.435595 7.015762 8.903299 7.514015 5.114669 48 H 6.733541 8.114915 9.912833 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921328612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377588816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2339 1310. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000128 -0.000003061 -0.000002135 2 9 -0.000000283 -0.000001465 -0.000000939 3 9 0.000002447 0.000002883 0.000001443 4 8 0.000000694 0.000000737 0.000000441 5 7 -0.000002139 0.000000788 0.000000952 6 7 -0.000002242 0.000001480 0.000001433 7 7 -0.000002649 0.000002208 0.000002270 8 7 0.000000367 -0.000000834 -0.000001056 9 7 -0.000000421 0.000001635 0.000001124 10 6 -0.000002503 0.000002240 0.000002384 11 6 -0.000002325 0.000001112 0.000001480 12 6 -0.000001382 -0.000000332 0.000000041 13 6 0.000000187 -0.000000024 -0.000000153 14 6 0.000000796 -0.000001218 -0.000001023 15 6 0.000002406 -0.000000990 -0.000001325 16 6 0.000000256 -0.000001584 -0.000001298 17 6 -0.000000687 -0.000002542 -0.000001770 18 6 -0.000000174 -0.000001572 -0.000000924 19 6 -0.000000183 0.000000960 0.000000944 20 6 -0.000000158 -0.000000863 -0.000000571 21 6 -0.000000990 -0.000001324 -0.000000558 22 6 -0.000000988 -0.000000701 -0.000000252 23 6 -0.000000336 0.000000460 0.000000320 24 6 0.000000523 0.000000884 0.000000541 25 6 0.000000690 0.000000206 0.000000029 26 6 0.000000720 0.000000279 -0.000000009 27 6 0.000001268 0.000001453 0.000000761 28 6 0.000001747 0.000001772 0.000000971 29 6 0.000001485 0.000001130 0.000000384 30 6 0.000000689 0.000000032 -0.000000142 31 6 0.000000422 -0.000000457 -0.000000222 32 1 -0.000002971 0.000002977 0.000002873 33 1 -0.000002056 0.000000890 0.000001155 34 1 0.000000610 0.000000468 0.000000196 35 1 0.000000476 -0.000001916 -0.000001457 36 1 -0.000000914 -0.000003317 -0.000002096 37 1 -0.000001652 -0.000002124 -0.000001125 38 1 -0.000001666 -0.000001038 -0.000000342 39 1 0.000001123 0.000001726 0.000000964 40 1 0.000001181 0.000000615 0.000000096 41 1 0.000001610 0.000002020 0.000001006 42 1 0.000001743 0.000001473 0.000000587 43 1 0.000000447 -0.000000539 -0.000000529 44 1 -0.000001753 -0.000000956 -0.000000257 45 1 -0.000001726 -0.000000685 -0.000000086 46 1 0.000002794 -0.000000313 -0.000000924 47 1 0.000002856 -0.000001788 -0.000001988 48 1 0.000002789 -0.000000787 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000054 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= 8.00D-11 DEPred=-6.56D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.33168897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.791951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972920 6.691896 2 9 0 -2.042504 10.785542 2.824360 3 9 0 2.437565 9.519136 0.032425 4 8 0 1.047526 8.397433 4.476822 5 7 0 1.088601 11.135389 5.110542 6 7 0 2.078622 10.843473 5.978908 7 7 0 2.756047 12.416629 4.498238 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815698 4.289728 11.927138 10 6 0 3.051707 11.639120 5.571748 11 6 0 1.512229 12.064742 4.232920 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039722 7.759750 19 6 0 3.020128 4.760515 11.221749 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874085 10.893466 23 6 0 2.039614 5.337475 10.355796 24 6 0 2.257453 5.370813 8.971695 25 6 0 1.301092 5.929635 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938166 0.849585 31 6 0 -0.919450 10.450132 2.139852 32 1 0 4.009139 11.663314 6.073740 33 1 0 0.888010 12.447572 3.438003 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100016 8.970176 37 1 0 -0.983338 6.870302 10.480071 38 1 0 0.701980 5.856556 11.966864 39 1 0 3.172395 4.956711 8.560375 40 1 0 1.461705 5.952109 7.064896 41 1 0 1.964095 8.734180 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892665 5.497203 2.810639 0.000000 6 N 5.873939 5.190204 6.102734 3.050006 1.348857 7 N 7.592633 5.337454 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624369 13.066375 8.946687 10.038233 10 C 7.160589 5.850447 5.962851 3.965368 2.078519 11 C 6.566302 4.031938 4.998050 3.704672 1.346617 12 C 4.052633 3.011241 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955535 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508577 12.173119 7.912798 9.039727 20 C 3.981366 7.578754 9.445941 4.705141 5.949940 21 C 4.703011 8.659505 10.782490 6.017748 6.920561 22 C 6.077384 9.882380 11.564391 6.897500 7.821476 23 C 6.762400 10.152223 11.145251 6.701485 7.876098 24 C 6.290489 9.251954 9.856550 5.552318 7.035983 25 C 4.973135 7.936507 8.936842 4.422030 6.025534 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942113 6.924690 6.600365 4.689059 3.120255 33 H 6.760039 3.424444 4.751297 4.184283 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607933 6.017332 6.769675 37 H 4.429223 8.663766 11.308059 6.518859 7.163501 38 H 6.780965 10.743020 12.603871 7.916829 8.661680 39 H 7.116277 9.699088 9.699568 5.747089 7.376964 40 H 4.908821 7.322821 7.945542 3.584589 5.552036 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128045 2.311027 6.100181 3.362675 2.074790 45 H 3.458512 3.834243 6.737501 2.732535 2.040991 46 H 4.225580 4.648896 5.545414 2.588090 5.124800 47 H 3.521835 4.385687 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019448 11.061552 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746191 0.000000 11 C 2.204717 1.319584 5.592614 11.178453 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933937 7.965159 2.304646 7.761421 7.254139 18 C 5.140738 7.267117 1.375900 6.858050 6.437785 19 C 8.085554 10.192714 6.473620 1.162818 8.901613 20 C 5.499940 7.730938 2.454549 5.391183 6.706130 21 C 6.380868 8.643393 3.723889 4.831690 7.550383 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033823 9.216218 5.076317 2.592560 7.976351 24 C 6.240093 8.360858 4.238349 3.511625 7.175107 25 C 5.423058 7.579029 2.857528 4.834713 6.499660 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331005 4.251177 5.169163 11.432371 4.625709 28 C 5.405814 4.795040 6.524592 12.744361 5.455668 29 C 6.107725 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713281 6.122792 31 C 4.886871 4.789403 5.334116 12.496527 5.381607 32 H 2.099530 2.149402 6.262755 9.416446 1.081321 33 H 3.232165 2.148167 6.087736 12.132073 3.144527 34 H 3.170852 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794616 8.857527 3.347900 7.720116 8.104348 37 H 6.739596 8.973688 4.064448 5.637740 7.944485 38 H 7.913286 10.150572 5.828676 3.485938 8.936261 39 H 6.520297 8.504392 4.881304 3.491962 7.321273 40 H 5.048306 7.074820 2.508210 5.652096 6.090952 41 H 4.104042 4.282639 4.916497 10.620898 4.393514 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627651 6.913171 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736971 9.142540 3.746150 46 H 5.570236 6.812839 2.964502 9.588489 6.541281 47 H 6.602707 7.828140 3.475373 10.541073 7.667525 48 H 6.034204 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783747 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221019 8.882977 8.861728 8.894289 9.233787 20 C 7.277394 5.294036 5.231031 4.918118 5.468129 21 C 8.253112 6.317521 6.466842 6.131351 6.768044 22 C 9.116558 7.394230 7.528693 7.325894 7.875905 23 C 9.111743 7.595109 7.563948 7.518565 7.907932 24 C 8.235292 6.768341 6.540722 6.572192 6.834904 25 C 7.275252 5.577295 5.290909 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579650 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499233 6.460298 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489066 8.260851 8.862812 39 H 8.485701 7.238753 6.889363 7.048738 7.169121 40 H 6.736982 5.109281 4.582960 4.582310 4.738361 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693796 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934668 12.657110 9.049311 31 C 4.511314 6.823767 6.573834 11.418095 7.715334 32 H 6.709679 7.846608 6.941166 8.667686 6.993573 33 H 5.682925 7.575807 7.146217 11.145559 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268976 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095144 4.964204 9.808039 6.071053 45 H 2.547178 3.860274 3.476802 8.050806 4.410028 46 H 2.756530 4.804560 4.176135 8.526359 5.058088 47 H 2.705174 4.535849 4.423699 9.433422 5.598723 48 H 3.435112 5.728541 5.400638 10.196867 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082242 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377760 29 C 10.787115 11.783686 11.641017 10.465434 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742214 8.164414 7.888679 7.145776 6.668388 33 H 8.991495 9.939588 9.986767 9.087225 8.046038 34 H 5.048912 5.935816 5.782127 4.674051 3.489230 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261087 5.278053 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334655 6.366736 42 H 11.866050 12.850357 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255784 11.218367 9.964484 44 H 7.016478 8.170931 8.492109 7.731332 6.503127 45 H 5.328558 6.429565 6.742500 6.043631 4.859915 46 H 6.422597 7.400975 7.263567 6.095620 4.868588 47 H 6.813659 7.961505 8.092920 7.108685 5.797737 48 H 7.822454 8.914987 8.895382 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260304 7.057603 7.125590 33 H 3.000160 3.427919 3.797835 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454836 11.099896 10.456302 38 H 9.984004 10.556221 11.941818 12.773663 12.313378 39 H 8.093605 8.125632 9.411448 10.547160 10.529600 40 H 5.852833 6.089157 7.434672 8.441327 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793546 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645521 8.506092 5.200998 5.216192 37 H 9.076262 8.204483 9.175980 5.577194 6.812331 38 H 10.968142 8.909806 10.780425 6.957708 8.937258 39 H 9.388503 7.201529 9.357890 4.970944 8.063243 40 H 7.082244 6.331640 7.461536 2.719897 5.603257 41 H 3.370755 5.081270 3.987886 3.169894 4.529554 42 H 3.392128 7.823612 4.583121 6.932386 6.068621 43 H 2.137027 7.935715 3.984635 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046170 46 H 4.263642 7.273947 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745219 10.012456 7.276038 5.403243 42 H 11.085200 12.184459 13.844612 11.523562 9.463382 43 H 9.702894 11.103598 13.066259 11.494736 9.198122 44 H 5.982635 7.017741 8.972895 8.257086 6.076035 45 H 4.760318 5.417559 7.242164 6.630689 4.570599 46 H 5.820741 6.868737 8.433144 6.315160 3.972589 47 H 5.435611 7.015763 8.903288 7.513981 5.114637 48 H 6.733549 8.114913 9.912822 8.025283 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921690121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377950284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3144 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3014 2535. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000382 -0.000003035 -0.000002100 2 9 -0.000000334 -0.000001427 -0.000000985 3 9 0.000002408 0.000002887 0.000001483 4 8 0.000000697 0.000000875 0.000000361 5 7 -0.000001762 0.000000622 0.000001012 6 7 -0.000002304 0.000001221 0.000001617 7 7 -0.000002715 0.000002257 0.000002233 8 7 0.000000401 -0.000001011 -0.000000515 9 7 -0.000000266 0.000001530 0.000001275 10 6 -0.000002845 0.000002271 0.000002173 11 6 -0.000002176 0.000001358 0.000001418 12 6 -0.000001379 -0.000000327 0.000000165 13 6 0.000000239 -0.000000173 -0.000000109 14 6 0.000000878 -0.000001201 -0.000001099 15 6 0.000002420 -0.000001023 -0.000001314 16 6 0.000000396 -0.000001647 -0.000001191 17 6 -0.000000390 -0.000002777 -0.000001809 18 6 -0.000000125 -0.000001439 -0.000001073 19 6 -0.000000333 0.000001102 0.000000795 20 6 -0.000000218 -0.000000833 -0.000000546 21 6 -0.000001017 -0.000001278 -0.000000807 22 6 -0.000001112 -0.000000659 -0.000000210 23 6 -0.000000249 0.000000398 0.000000357 24 6 0.000000556 0.000000880 0.000000439 25 6 0.000000443 0.000000299 0.000000053 26 6 0.000000640 0.000000365 0.000000121 27 6 0.000001473 0.000001409 0.000000615 28 6 0.000001747 0.000001850 0.000000770 29 6 0.000001393 0.000001134 0.000000511 30 6 0.000000777 0.000000010 -0.000000179 31 6 0.000000338 -0.000000273 -0.000000478 32 1 -0.000003018 0.000002925 0.000002838 33 1 -0.000002083 0.000000871 0.000001136 34 1 0.000000449 0.000000500 0.000000240 35 1 0.000000452 -0.000001860 -0.000001468 36 1 -0.000000903 -0.000003289 -0.000002173 37 1 -0.000001600 -0.000002161 -0.000001147 38 1 -0.000001663 -0.000001046 -0.000000311 39 1 0.000001146 0.000001737 0.000000963 40 1 0.000001202 0.000000611 0.000000178 41 1 0.000001643 0.000001950 0.000001029 42 1 0.000001743 0.000001450 0.000000638 43 1 0.000000509 -0.000000570 -0.000000499 44 1 -0.000001767 -0.000000982 -0.000000247 45 1 -0.000001710 -0.000000671 -0.000000032 46 1 0.000002806 -0.000000301 -0.000000899 47 1 0.000002823 -0.000001781 -0.000001971 48 1 0.000002772 -0.000000749 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000052 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= -5.55D-11 DEPred=-7.79D-12 R= 7.12D+00 Trust test= 7.12D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.17302354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.629389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691884 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088615 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978891 7 7 0 2.756055 12.416620 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289771 11.927157 10 6 0 3.051727 11.639097 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367154 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759746 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860682 5.874090 10.893470 23 6 0 2.039615 5.337497 10.355805 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663283 6.073707 33 1 0 0.888004 12.447577 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738617 7.099969 8.970159 37 1 0 -0.983357 6.870284 10.480065 38 1 0 0.701966 5.856558 11.966867 39 1 0 3.172412 4.956750 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497196 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592661 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624359 13.066383 8.946687 10.038205 10 C 7.160622 5.850437 5.962832 3.965370 2.078518 11 C 6.566325 4.031927 4.998053 3.704683 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016570 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288842 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583104 1.357314 4.071554 3.680218 3.650589 32 H 7.942150 6.924681 6.600339 4.689059 3.120254 33 H 6.760055 3.424430 4.751313 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199918 10.607938 6.017340 6.769702 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699572 5.747082 7.376928 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128064 2.311030 6.100185 3.362675 2.074789 45 H 3.458545 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521811 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019418 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928016 17 C 5.933969 7.965184 2.304645 7.761420 7.254170 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085528 10.192696 6.473621 1.162818 8.901592 20 C 5.499938 7.730939 2.454549 5.391183 6.706134 21 C 6.380876 8.643401 3.723888 4.831690 7.550396 22 C 7.094436 9.343245 4.867315 3.508665 8.145976 23 C 7.033803 9.216206 5.076317 2.592560 7.976336 24 C 6.240060 8.360838 4.238350 3.511626 7.175080 25 C 5.423032 7.579015 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455650 29 C 6.107708 5.300736 7.194160 13.836081 6.161871 30 C 5.873905 5.293123 6.667718 13.713277 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416421 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794655 8.857558 3.347899 7.720114 8.104388 37 H 6.739618 8.973705 4.064446 5.637740 7.944511 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520249 8.504361 4.881305 3.491963 7.321231 40 H 5.048269 7.074799 2.508213 5.652096 6.090922 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256401 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195759 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588519 6.541282 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349269 19 C 10.220999 8.882952 8.861723 8.894292 9.233808 20 C 7.277391 5.294024 5.231029 4.918120 5.468140 21 C 8.253112 6.317513 6.466842 6.131351 6.768052 22 C 9.116552 7.394215 7.528692 7.325894 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907951 24 C 8.235272 6.768315 6.540715 6.572196 6.834927 25 C 7.275237 5.577273 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684351 5.842799 4.953398 5.700138 37 H 8.499241 6.460296 6.755595 6.299391 7.056413 38 H 9.950472 8.249552 8.489065 8.260851 8.862823 39 H 8.485673 7.238722 6.889354 7.048743 7.169148 40 H 6.736962 5.109256 4.582952 4.582316 4.738386 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196121 7.934671 12.657107 9.049311 31 C 4.511316 6.823773 6.573835 11.418089 7.715333 32 H 6.709689 7.846645 6.941183 8.667665 6.993580 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808009 6.071036 45 H 2.547183 3.860294 3.476799 8.050773 4.410011 46 H 2.756531 4.804555 4.176143 8.526387 5.058105 47 H 2.705173 4.535837 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388505 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164424 7.888666 7.145748 6.668368 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385672 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334657 6.366739 42 H 11.866053 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170910 8.492082 7.731304 6.503103 45 H 5.328546 6.429545 6.742470 6.043596 4.859885 46 H 6.422611 7.400994 7.263593 6.095649 4.868615 47 H 6.813667 7.961519 8.092943 7.108714 5.797762 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260280 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313376 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099216 4.752646 3.499155 0.000000 36 H 7.822150 8.645567 8.506108 5.201006 5.216192 37 H 9.076260 8.204517 9.175980 5.577201 6.812324 38 H 10.968139 8.909823 10.780417 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970937 8.063245 40 H 7.082242 6.331608 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987906 3.169896 4.529554 42 H 3.392128 7.823584 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702900 11.103595 13.066254 11.494732 9.198122 44 H 5.982647 7.017730 8.972874 8.257054 6.076011 45 H 4.760342 5.417556 7.242146 6.630649 4.570566 46 H 5.820734 6.868745 8.433161 6.315194 3.972620 47 H 5.435595 7.015763 8.903299 7.514015 5.114668 48 H 6.733541 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921233750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377493952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3109 1493. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000238 -0.000003034 -0.000002118 2 9 -0.000000307 -0.000001461 -0.000000921 3 9 0.000002419 0.000002890 0.000001466 4 8 0.000000711 0.000000727 0.000000442 5 7 -0.000002193 0.000000775 0.000000968 6 7 -0.000002182 0.000001483 0.000001456 7 7 -0.000002673 0.000002176 0.000002301 8 7 0.000000338 -0.000000880 -0.000000897 9 7 -0.000000346 0.000001592 0.000001190 10 6 -0.000002515 0.000002250 0.000002363 11 6 -0.000002252 0.000001153 0.000001449 12 6 -0.000001376 -0.000000353 0.000000034 13 6 0.000000201 -0.000000038 -0.000000117 14 6 0.000000813 -0.000001222 -0.000001082 15 6 0.000002410 -0.000000994 -0.000001322 16 6 0.000000349 -0.000001613 -0.000001269 17 6 -0.000000600 -0.000002570 -0.000001740 18 6 -0.000000125 -0.000001541 -0.000001075 19 6 -0.000000499 0.000001145 0.000000667 20 6 -0.000000169 -0.000000865 -0.000000567 21 6 -0.000000965 -0.000001333 -0.000000582 22 6 -0.000000857 -0.000000762 -0.000000294 23 6 -0.000000216 0.000000391 0.000000415 24 6 0.000000498 0.000000881 0.000000681 25 6 0.000000684 0.000000204 0.000000058 26 6 0.000000700 0.000000269 0.000000022 27 6 0.000001326 0.000001438 0.000000722 28 6 0.000001744 0.000001790 0.000000937 29 6 0.000001485 0.000001120 0.000000409 30 6 0.000000728 0.000000024 -0.000000174 31 6 0.000000391 -0.000000422 -0.000000264 32 1 -0.000002988 0.000002976 0.000002868 33 1 -0.000002072 0.000000891 0.000001146 34 1 0.000000597 0.000000467 0.000000192 35 1 0.000000447 -0.000001893 -0.000001463 36 1 -0.000000920 -0.000003311 -0.000002110 37 1 -0.000001646 -0.000002126 -0.000001125 38 1 -0.000001678 -0.000001028 -0.000000383 39 1 0.000001077 0.000001748 0.000000964 40 1 0.000001177 0.000000613 0.000000127 41 1 0.000001605 0.000002020 0.000001018 42 1 0.000001741 0.000001467 0.000000602 43 1 0.000000446 -0.000000542 -0.000000522 44 1 -0.000001777 -0.000000935 -0.000000271 45 1 -0.000001730 -0.000000692 -0.000000075 46 1 0.000002797 -0.000000310 -0.000000920 47 1 0.000002850 -0.000001787 -0.000001984 48 1 0.000002789 -0.000000780 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001411 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 0.000000054 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -3.50D-11 DEPred=-7.63D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.54998149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.986369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972923 6.691897 2 9 0 -2.042505 10.785540 2.824359 3 9 0 2.437566 9.519137 0.032426 4 8 0 1.047526 8.397434 4.476823 5 7 0 1.088600 11.135390 5.110542 6 7 0 2.078620 10.843475 5.978910 7 7 0 2.756046 12.416630 4.498238 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815696 4.289724 11.927136 10 6 0 3.051705 11.639122 5.571749 11 6 0 1.512229 12.064742 4.232919 12 6 0 -0.149036 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201009 7.294509 8.052841 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020127 4.760512 11.221748 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086643 6.433766 10.050955 22 6 0 0.860692 5.874086 10.893466 23 6 0 2.039614 5.337474 10.355795 24 6 0 2.257451 5.370809 8.971695 25 6 0 1.301091 5.929632 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014964 28 6 0 1.327455 9.829054 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782145 10.938165 0.849584 31 6 0 -0.919451 10.450131 2.139851 32 1 0 4.009136 11.663317 6.073742 33 1 0 0.888010 12.447571 3.438001 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940678 4.114300 36 1 0 -2.738600 7.100020 8.970178 37 1 0 -0.983335 6.870306 10.480072 38 1 0 0.701982 5.856559 11.966864 39 1 0 3.172392 4.956705 8.560374 40 1 0 1.461703 5.952105 7.064896 41 1 0 1.964096 8.734181 2.460255 42 1 0 0.507703 10.988507 -0.889987 43 1 0 -1.569455 11.556174 0.430744 44 1 0 -0.968717 11.062318 4.851973 45 1 0 -0.299211 10.072567 6.164122 46 1 0 -0.480888 6.483537 3.640664 47 1 0 -2.257131 6.472960 3.592365 48 1 0 -1.339855 7.401341 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402611 3.892666 5.497203 2.810639 0.000000 6 N 5.873936 5.190204 6.102735 3.050006 1.348857 7 N 7.592630 5.337455 5.332952 4.367315 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323693 9 N 9.347557 12.624370 13.066374 8.946687 10.038235 10 C 7.160585 5.850448 5.962852 3.965368 2.078519 11 C 6.566300 4.031939 4.998049 3.704671 1.346617 12 C 4.052631 3.011241 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745307 3.807807 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288835 9.528504 4.955535 5.850728 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508577 12.173118 7.912797 9.039729 20 C 3.981366 7.578754 9.445940 4.705141 5.949941 21 C 4.703011 8.659506 10.782489 6.017747 6.920560 22 C 6.077384 9.882380 11.564390 6.897499 7.821476 23 C 6.762400 10.152224 11.145251 6.701485 7.876099 24 C 6.290489 9.251955 9.856550 5.552319 7.035986 25 C 4.973134 7.936509 8.936842 4.422031 6.025537 26 C 5.250403 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067486 30 C 6.915758 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942110 6.924691 6.600367 4.689060 3.120255 33 H 6.760037 3.424445 4.751294 4.184282 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199909 10.607932 6.017331 6.769672 37 H 4.429222 8.663766 11.308057 6.518858 7.163498 38 H 6.780965 10.743020 12.603870 7.916828 8.661679 39 H 7.116277 9.699089 9.699569 5.747091 7.376969 40 H 4.908821 7.322822 7.945543 3.584591 5.552040 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353746 2.558719 4.512693 5.761683 5.398410 44 H 4.128042 2.311027 6.100181 3.362675 2.074790 45 H 3.458509 3.834243 6.737501 2.732535 2.040991 46 H 4.225581 4.648896 5.545414 2.588090 5.124800 47 H 3.521838 4.385687 6.632688 3.925127 5.936079 48 H 4.644708 3.483509 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375366 6.341140 0.000000 9 N 9.019451 11.061555 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746193 0.000000 11 C 2.204717 1.319584 5.592615 11.178455 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273621 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160425 10.332938 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933934 7.965156 2.304646 7.761420 7.254136 18 C 5.140737 7.267117 1.375900 6.858049 6.437784 19 C 8.085557 10.192716 6.473620 1.162818 8.901615 20 C 5.499940 7.730938 2.454549 5.391183 6.706130 21 C 6.380867 8.643392 3.723888 4.831690 7.550381 22 C 7.094438 9.343243 4.867315 3.508665 8.145972 23 C 7.033825 9.216220 5.076317 2.592559 7.976352 24 C 6.240097 8.360861 4.238349 3.511625 7.175111 25 C 5.423062 7.579032 2.857528 4.834712 6.499663 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405815 4.795040 6.524592 12.744361 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873919 5.293141 6.667718 13.713281 6.122793 31 C 4.886872 4.789404 5.334117 12.496527 5.381608 32 H 2.099530 2.149402 6.262756 9.416449 1.081321 33 H 3.232165 2.148167 6.087737 12.132075 3.144527 34 H 3.170853 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794612 8.857524 3.347899 7.720115 8.104344 37 H 6.739592 8.973685 4.064447 5.637739 7.944482 38 H 7.913284 10.150571 5.828676 3.485938 8.936259 39 H 6.520303 8.504397 4.881303 3.491962 7.321280 40 H 5.048312 7.074824 2.508210 5.652095 6.090957 41 H 4.104043 4.282638 4.916497 10.620897 4.393515 42 H 7.047734 6.010620 8.270984 14.835605 6.974904 43 H 6.678214 5.999572 7.427548 14.627652 6.913172 44 H 3.256400 3.979089 4.063101 10.900302 4.124873 45 H 2.506529 4.195760 2.736972 9.142542 3.746150 46 H 5.570237 6.812839 2.964501 9.588487 6.541282 47 H 6.602707 7.828140 3.475372 10.541071 7.667525 48 H 6.034205 6.809736 4.161719 11.278791 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952299 2.506307 1.501619 2.481513 17 C 7.150878 4.730083 4.783747 3.914677 4.694594 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221021 8.882979 8.861729 8.894289 9.233785 20 C 7.277394 5.294036 5.231031 4.918118 5.468128 21 C 8.253111 6.317521 6.466841 6.131351 6.768044 22 C 9.116557 7.394230 7.528693 7.325893 7.875904 23 C 9.111744 7.595110 7.563948 7.518565 7.907931 24 C 8.235295 6.768344 6.540724 6.572192 6.834903 25 C 7.275255 5.577298 5.290910 5.211966 5.527393 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156201 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814141 34 H 4.282797 2.642696 1.921562 2.497050 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072151 5.684332 5.842790 4.953398 5.700147 37 H 8.499231 6.460296 6.755592 6.299393 7.056410 38 H 9.950475 8.249564 8.489066 8.260850 8.862812 39 H 8.485705 7.238757 6.889365 7.048738 7.169119 40 H 6.736986 5.109285 4.582962 4.582311 4.738359 41 H 3.799889 3.793032 2.719514 3.876426 3.841880 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955932 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719538 1.402237 26 C 3.850713 6.218075 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846605 6.941165 8.667688 6.993573 33 H 5.682925 7.575806 7.146217 11.145560 7.982349 34 H 2.442890 4.162610 3.138757 7.033588 3.729521 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251178 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095143 4.964205 9.808041 6.071054 45 H 2.547178 3.860272 3.476802 8.050808 4.410029 46 H 2.756530 4.804560 4.176134 8.526357 5.058087 47 H 2.705174 4.535850 4.423699 9.433420 5.598722 48 H 3.435112 5.728541 5.400637 10.196865 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082243 7.010790 28 C 10.027322 10.922801 10.652759 9.422821 8.377761 29 C 10.787114 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911248 10.036677 10.119143 9.086600 7.831770 32 H 7.742212 8.164413 7.888681 7.145781 6.668391 33 H 8.991494 9.939588 9.986769 9.087227 8.046040 34 H 5.048911 5.935816 5.782127 4.674052 3.489232 35 H 6.796927 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973109 8.595514 7.334655 6.366737 42 H 11.866049 12.850357 12.678665 11.483593 10.378626 43 H 10.999376 12.151555 12.255784 11.218368 9.964485 44 H 7.016478 8.170932 8.492111 7.731335 6.503130 45 H 5.328558 6.429566 6.742502 6.043634 4.859918 46 H 6.422596 7.400973 7.263565 6.095618 4.868586 47 H 6.813658 7.961504 8.092918 7.108683 5.797735 48 H 7.822453 8.914986 8.895381 7.770267 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260305 7.057604 7.125591 33 H 3.000159 3.427917 3.797833 3.820745 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016888 9.192557 37 H 8.274261 9.082168 10.454835 11.099895 10.456301 38 H 9.984003 10.556220 11.941817 12.773662 12.313378 39 H 8.093606 8.125633 9.411449 10.547161 10.529601 40 H 5.852834 6.089159 7.434673 8.441328 8.278028 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973681 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421705 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860061 0.000000 35 H 2.817955 7.099217 4.752652 3.499154 0.000000 36 H 7.822142 8.645517 8.506091 5.200997 5.216192 37 H 9.076261 8.204478 9.175978 5.577192 6.812331 38 H 10.968142 8.909803 10.780425 6.957707 8.937258 39 H 9.388504 7.201536 9.357894 4.970946 8.063243 40 H 7.082245 6.331646 7.461539 2.719899 5.603257 41 H 3.370755 5.081271 3.987884 3.169894 4.529554 42 H 3.392128 7.823613 4.583119 6.932385 6.068621 43 H 2.137027 7.935716 3.984636 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543566 3.046169 46 H 4.263642 7.273947 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753645 3.897119 2.522328 48 H 3.087821 7.768084 5.614738 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012455 7.276039 5.403245 42 H 11.085200 12.184457 13.844611 11.523563 9.463383 43 H 9.702893 11.103598 13.066258 11.494737 9.198123 44 H 5.982633 7.017740 8.972895 8.257090 6.076039 45 H 4.760315 5.417557 7.242164 6.630693 4.570604 46 H 5.820742 6.868737 8.433143 6.315157 3.972586 47 H 5.435612 7.015764 8.903288 7.513977 5.114634 48 H 6.733550 8.114913 9.912821 8.025281 5.639138 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922034017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378294165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000358 -0.000003048 -0.000002096 2 9 -0.000000327 -0.000001429 -0.000000985 3 9 0.000002417 0.000002884 0.000001476 4 8 0.000000687 0.000000878 0.000000361 5 7 -0.000001770 0.000000613 0.000001022 6 7 -0.000002312 0.000001219 0.000001610 7 7 -0.000002704 0.000002269 0.000002234 8 7 0.000000379 -0.000000988 -0.000000548 9 7 -0.000000283 0.000001539 0.000001261 10 6 -0.000002845 0.000002269 0.000002169 11 6 -0.000002187 0.000001356 0.000001415 12 6 -0.000001383 -0.000000317 0.000000165 13 6 0.000000237 -0.000000164 -0.000000114 14 6 0.000000878 -0.000001202 -0.000001096 15 6 0.000002417 -0.000001025 -0.000001313 16 6 0.000000402 -0.000001635 -0.000001226 17 6 -0.000000416 -0.000002781 -0.000001788 18 6 -0.000000139 -0.000001436 -0.000001065 19 6 -0.000000199 0.000001026 0.000000911 20 6 -0.000000232 -0.000000832 -0.000000543 21 6 -0.000001041 -0.000001266 -0.000000797 22 6 -0.000001199 -0.000000620 -0.000000176 23 6 -0.000000261 0.000000404 0.000000360 24 6 0.000000573 0.000000883 0.000000341 25 6 0.000000434 0.000000306 0.000000023 26 6 0.000000631 0.000000371 0.000000113 27 6 0.000001463 0.000001410 0.000000625 28 6 0.000001745 0.000001852 0.000000768 29 6 0.000001392 0.000001135 0.000000510 30 6 0.000000776 0.000000009 -0.000000173 31 6 0.000000350 -0.000000284 -0.000000472 32 1 -0.000003013 0.000002924 0.000002840 33 1 -0.000002082 0.000000869 0.000001141 34 1 0.000000457 0.000000494 0.000000243 35 1 0.000000461 -0.000001864 -0.000001461 36 1 -0.000000903 -0.000003290 -0.000002176 37 1 -0.000001599 -0.000002162 -0.000001145 38 1 -0.000001662 -0.000001049 -0.000000292 39 1 0.000001171 0.000001727 0.000000957 40 1 0.000001207 0.000000612 0.000000166 41 1 0.000001640 0.000001948 0.000001030 42 1 0.000001744 0.000001451 0.000000635 43 1 0.000000507 -0.000000568 -0.000000500 44 1 -0.000001755 -0.000000990 -0.000000243 45 1 -0.000001706 -0.000000664 -0.000000039 46 1 0.000002807 -0.000000303 -0.000000900 47 1 0.000002825 -0.000001781 -0.000001972 48 1 0.000002772 -0.000000750 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000055 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= 3.55D-11 DEPred=-8.99D-12 R=-3.95D+00 Trust test=-3.95D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.69907787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.601883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078647 10.843445 5.978890 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927158 10 6 0 3.051727 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361173 15 6 0 -1.367155 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874091 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782143 10.938185 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099966 8.970158 37 1 0 -0.983358 6.870284 10.480065 38 1 0 0.701966 5.856559 11.966867 39 1 0 3.172412 4.956751 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062310 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892661 5.497196 2.810641 0.000000 6 N 5.873976 5.190199 6.102714 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066384 8.946687 10.038204 10 C 7.160624 5.850437 5.962831 3.965370 2.078518 11 C 6.566327 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787039 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920559 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856556 5.552314 7.035955 25 C 4.973135 7.936503 8.936847 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924681 6.600338 4.689059 3.120254 33 H 6.760056 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743011 12.603881 7.916835 8.661674 39 H 7.116278 9.699081 9.699573 5.747082 7.376927 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521809 4.385689 6.632690 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019416 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692419 16 C 4.670924 6.373360 1.303110 8.881513 5.928017 17 C 5.933970 7.965185 2.304645 7.761420 7.254172 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085526 10.192695 6.473621 1.162818 8.901591 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723887 4.831690 7.550395 22 C 7.094436 9.343244 4.867314 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240059 8.360837 4.238350 3.511626 7.175079 25 C 5.423032 7.579015 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857560 3.347899 7.720114 8.104389 37 H 6.739618 8.973705 4.064445 5.637740 7.944511 38 H 7.913289 10.150576 5.828675 3.485938 8.936270 39 H 6.520248 8.504360 4.881305 3.491963 7.321231 40 H 5.048269 7.074799 2.508214 5.652096 6.090921 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678200 5.999551 7.427548 14.627645 6.913151 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602706 7.828142 3.475386 10.541102 7.667526 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253111 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394214 7.528691 7.325894 7.875919 23 C 9.111727 7.595086 7.563943 7.518568 7.907952 24 C 8.235271 6.768315 6.540715 6.572197 6.834928 25 C 7.275237 5.577272 5.290903 5.211971 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499240 6.460295 6.755595 6.299391 7.056413 38 H 9.950471 8.249551 8.489065 8.260851 8.862824 39 H 8.485672 7.238722 6.889354 7.048743 7.169150 40 H 6.736963 5.109256 4.582952 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667664 6.993580 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375471 5.095153 4.964196 9.808008 6.071036 45 H 2.547183 3.860295 3.476799 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400643 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465435 9.337210 30 C 10.268327 11.367644 11.388505 10.305494 9.085037 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888666 7.145747 6.668368 33 H 8.991489 9.939578 9.986751 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492081 7.731303 6.503103 45 H 5.328545 6.429544 6.742469 6.043595 4.859884 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125632 9.411450 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441329 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687584 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645568 8.506108 5.201006 5.216192 37 H 9.076260 8.204517 9.175979 5.577201 6.812324 38 H 10.968139 8.909823 10.780416 6.957713 8.937252 39 H 9.388498 7.201480 9.357868 4.970937 8.063245 40 H 7.082242 6.331607 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823583 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184460 13.844614 11.523564 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982647 7.017729 8.972873 8.257054 6.076011 45 H 4.760343 5.417555 7.242145 6.630648 4.570566 46 H 5.820733 6.868746 8.433162 6.315196 3.972622 47 H 5.435594 7.015763 8.903300 7.514016 5.114669 48 H 6.733540 8.114916 9.912834 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200215 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921092749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377352962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000029 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000121 -0.000003055 -0.000002150 2 9 -0.000000292 -0.000001464 -0.000000935 3 9 0.000002442 0.000002887 0.000001442 4 8 0.000000681 0.000000726 0.000000456 5 7 -0.000002189 0.000000810 0.000000945 6 7 -0.000002229 0.000001498 0.000001422 7 7 -0.000002650 0.000002198 0.000002274 8 7 0.000000332 -0.000000819 -0.000001102 9 7 -0.000000440 0.000001649 0.000001105 10 6 -0.000002479 0.000002242 0.000002394 11 6 -0.000002318 0.000001089 0.000001490 12 6 -0.000001375 -0.000000348 0.000000034 13 6 0.000000198 -0.000000005 -0.000000166 14 6 0.000000781 -0.000001225 -0.000001010 15 6 0.000002408 -0.000000988 -0.000001327 16 6 0.000000274 -0.000001589 -0.000001291 17 6 -0.000000716 -0.000002519 -0.000001759 18 6 -0.000000139 -0.000001581 -0.000000949 19 6 -0.000000171 0.000000946 0.000000959 20 6 -0.000000146 -0.000000868 -0.000000584 21 6 -0.000000985 -0.000001332 -0.000000537 22 6 -0.000000965 -0.000000711 -0.000000251 23 6 -0.000000346 0.000000468 0.000000307 24 6 0.000000509 0.000000890 0.000000547 25 6 0.000000718 0.000000196 0.000000030 26 6 0.000000770 0.000000261 -0.000000036 27 6 0.000001228 0.000001465 0.000000779 28 6 0.000001755 0.000001748 0.000001018 29 6 0.000001514 0.000001124 0.000000360 30 6 0.000000668 0.000000044 -0.000000147 31 6 0.000000447 -0.000000493 -0.000000168 32 1 -0.000002974 0.000002981 0.000002873 33 1 -0.000002055 0.000000893 0.000001158 34 1 0.000000622 0.000000476 0.000000179 35 1 0.000000478 -0.000001926 -0.000001454 36 1 -0.000000926 -0.000003323 -0.000002073 37 1 -0.000001664 -0.000002117 -0.000001117 38 1 -0.000001666 -0.000001036 -0.000000344 39 1 0.000001116 0.000001727 0.000000968 40 1 0.000001177 0.000000613 0.000000101 41 1 0.000001592 0.000002039 0.000000997 42 1 0.000001743 0.000001479 0.000000575 43 1 0.000000430 -0.000000527 -0.000000539 44 1 -0.000001748 -0.000000951 -0.000000256 45 1 -0.000001728 -0.000000681 -0.000000093 46 1 0.000002786 -0.000000310 -0.000000929 47 1 0.000002860 -0.000001788 -0.000001991 48 1 0.000002790 -0.000000793 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001412 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 0.000000064 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= 3.55D-11 DEPred=-9.60D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.61925567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.101124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996288 7.972925 6.691898 2 9 0 -2.042505 10.785539 2.824358 3 9 0 2.437567 9.519137 0.032427 4 8 0 1.047526 8.397435 4.476824 5 7 0 1.088599 11.135391 5.110542 6 7 0 2.078619 10.843477 5.978910 7 7 0 2.756045 12.416632 4.498239 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815696 4.289720 11.927135 10 6 0 3.051704 11.639124 5.571750 11 6 0 1.512228 12.064743 4.232919 12 6 0 -0.149037 10.399706 5.133791 13 6 0 -0.089734 9.166110 4.189699 14 6 0 -1.387736 8.311799 4.361174 15 6 0 -1.367138 7.088602 3.437490 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201008 7.294512 8.052842 18 6 0 -0.885711 7.039724 7.759750 19 6 0 3.020127 4.760510 11.221747 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086642 6.433767 10.050955 22 6 0 0.860692 5.874086 10.893466 23 6 0 2.039613 5.337472 10.355794 24 6 0 2.257450 5.370807 8.971694 25 6 0 1.301090 5.929630 8.137426 26 6 0 0.045829 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014964 28 6 0 1.327455 9.829053 0.722530 29 6 0 0.361943 10.624941 0.121471 30 6 0 -0.782145 10.938163 0.849583 31 6 0 -0.919451 10.450130 2.139850 32 1 0 4.009134 11.663320 6.073744 33 1 0 0.888009 12.447572 3.438000 34 1 0 0.883797 7.976156 5.342369 35 1 0 -2.247596 8.940678 4.114299 36 1 0 -2.738600 7.100024 8.970179 37 1 0 -0.983333 6.870308 10.480072 38 1 0 0.701984 5.856559 11.966864 39 1 0 3.172390 4.956701 8.560372 40 1 0 1.461701 5.952103 7.064895 41 1 0 1.964097 8.734182 2.460256 42 1 0 0.507703 10.988506 -0.889987 43 1 0 -1.569456 11.556172 0.430743 44 1 0 -0.968718 11.062319 4.851972 45 1 0 -0.299212 10.072568 6.164121 46 1 0 -0.480886 6.483537 3.640665 47 1 0 -2.257130 6.472959 3.592366 48 1 0 -1.339854 7.401340 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876306 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402609 3.892666 5.497203 2.810639 0.000000 6 N 5.873934 5.190204 6.102736 3.050007 1.348857 7 N 7.592628 5.337455 5.332952 4.367315 2.190175 8 N 2.554329 5.226895 7.409149 2.743293 4.323694 9 N 9.347558 12.624371 13.066374 8.946688 10.038238 10 C 7.160583 5.850448 5.962853 3.965368 2.078519 11 C 6.566298 4.031939 4.998049 3.704671 1.346617 12 C 4.052629 3.011241 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901581 2.439510 3.829681 15 C 3.745308 3.807807 5.654885 2.936641 5.020583 16 C 1.737580 4.194404 7.176416 2.928043 4.234377 17 C 1.716066 6.288835 9.528504 4.955534 5.850727 18 C 2.542776 6.302968 8.769446 4.044551 5.262195 19 C 8.187576 11.508578 12.173118 7.912798 9.039732 20 C 3.981366 7.578754 9.445940 4.705141 5.949942 21 C 4.703011 8.659506 10.782488 6.017747 6.920560 22 C 6.077384 9.882380 11.564389 6.897499 7.821476 23 C 6.762400 10.152225 11.145250 6.701485 7.876101 24 C 6.290489 9.251956 9.856550 5.552319 7.035989 25 C 4.973134 7.936509 8.936842 4.422031 6.025539 26 C 5.250403 2.378007 3.626311 2.353176 2.973482 27 C 6.422945 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841008 3.621154 2.353497 4.939727 5.067486 30 C 6.915758 2.347666 3.612191 4.791646 4.657719 31 C 5.583094 1.357314 4.071554 3.680218 3.650596 32 H 7.942108 6.924691 6.600368 4.689060 3.120255 33 H 6.760035 3.424445 4.751294 4.184281 2.135286 34 H 4.108077 4.774543 5.743734 0.976449 3.174344 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453350 7.199909 10.607932 6.017330 6.769671 37 H 4.429223 8.663766 11.308057 6.518857 7.163497 38 H 6.780965 10.743020 12.603869 7.916827 8.661680 39 H 7.116277 9.699090 9.699569 5.747092 7.376973 40 H 4.908821 7.322822 7.945543 3.584592 5.552043 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353745 2.558719 4.512693 5.761683 5.398410 44 H 4.128041 2.311027 6.100181 3.362675 2.074790 45 H 3.458506 3.834243 6.737501 2.732535 2.040991 46 H 4.225582 4.648896 5.545414 2.588090 5.124800 47 H 3.521839 4.385687 6.632688 3.925127 5.936079 48 H 4.644709 3.483510 4.930926 3.323392 5.219164 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375367 6.341140 0.000000 9 N 9.019454 11.061557 7.619272 0.000000 10 C 1.321260 1.358072 5.647907 9.746196 0.000000 11 C 2.204717 1.319584 5.592615 11.178457 2.084132 12 C 2.423553 3.593246 3.340202 9.959948 3.460160 13 C 3.273621 4.331230 2.941166 9.944822 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678487 15 C 5.694835 6.820097 3.160424 10.332937 6.692420 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933932 7.965155 2.304646 7.761421 7.254134 18 C 5.140737 7.267116 1.375900 6.858050 6.437784 19 C 8.085560 10.192719 6.473620 1.162818 8.901618 20 C 5.499941 7.730938 2.454549 5.391183 6.706131 21 C 6.380866 8.643391 3.723888 4.831690 7.550380 22 C 7.094438 9.343244 4.867315 3.508665 8.145972 23 C 7.033828 9.216221 5.076317 2.592560 7.976354 24 C 6.240101 8.360864 4.238349 3.511625 7.175114 25 C 5.423065 7.579034 2.857528 4.834713 6.499666 26 C 3.993690 4.247017 4.401535 11.272727 4.574386 27 C 4.331007 4.251177 5.169163 11.432371 4.625710 28 C 5.405815 4.795040 6.524592 12.744361 5.455670 29 C 6.107727 5.300752 7.194159 13.836081 6.161893 30 C 5.873919 5.293141 6.667718 13.713282 6.122794 31 C 4.886872 4.789404 5.334116 12.496528 5.381609 32 H 2.099530 2.149402 6.262756 9.416453 1.081321 33 H 3.232165 2.148167 6.087737 12.132077 3.144527 34 H 3.170854 4.892412 1.907554 8.095986 4.262602 35 H 5.080705 6.104596 3.318466 10.928647 6.122774 36 H 6.794610 8.857522 3.347900 7.720116 8.104342 37 H 6.739591 8.973683 4.064448 5.637740 7.944480 38 H 7.913284 10.150570 5.828676 3.485938 8.936259 39 H 6.520308 8.504401 4.881304 3.491962 7.321284 40 H 5.048316 7.074828 2.508210 5.652096 6.090961 41 H 4.104043 4.282639 4.916497 10.620897 4.393515 42 H 7.047735 6.010621 8.270984 14.835605 6.974905 43 H 6.678214 5.999572 7.427548 14.627653 6.913172 44 H 3.256400 3.979089 4.063102 10.900304 4.124873 45 H 2.506528 4.195760 2.736973 9.142545 3.746150 46 H 5.570237 6.812839 2.964499 9.588485 6.541282 47 H 6.602707 7.828140 3.475371 10.541069 7.667525 48 H 6.034205 6.809736 4.161718 11.278790 6.882264 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952298 2.506307 1.501619 2.481513 17 C 7.150877 4.730082 4.783746 3.914677 4.694594 18 C 6.590862 4.327566 4.230882 3.663403 4.349264 19 C 10.221023 8.882981 8.861730 8.894289 9.233784 20 C 7.277395 5.294037 5.231031 4.918118 5.468127 21 C 8.253111 6.317522 6.466841 6.131351 6.768043 22 C 9.116558 7.394231 7.528693 7.325893 7.875904 23 C 9.111746 7.595112 7.563949 7.518565 7.907929 24 C 8.235298 6.768346 6.540724 6.572192 6.834901 25 C 7.275257 5.577299 5.290911 5.211966 5.527391 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692253 28 C 4.165967 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118658 3.631000 32 H 3.127990 4.446416 5.156201 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642697 1.921562 2.497051 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072150 5.684330 5.842789 4.953398 5.700148 37 H 8.499230 6.460296 6.755591 6.299393 7.056410 38 H 9.950475 8.249564 8.489066 8.260850 8.862811 39 H 8.485709 7.238760 6.889366 7.048737 7.169117 40 H 6.736988 5.109287 4.582962 4.582310 4.738357 41 H 3.799889 3.793032 2.719514 3.876426 3.841880 42 H 5.330246 6.088012 5.429666 6.191296 6.119750 43 H 4.920565 5.047144 4.693796 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745142 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536007 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219639 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324443 28 C 6.132546 8.520999 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511313 6.823766 6.573833 11.418096 7.715334 32 H 6.709678 7.846603 6.941165 8.667691 6.993574 33 H 5.682924 7.575805 7.146217 11.145563 7.982349 34 H 2.442890 4.162610 3.138756 7.033589 3.729521 35 H 2.120641 4.268976 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120236 6.251178 9.678274 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506569 8.755398 8.635980 13.553268 9.826391 44 H 3.375474 5.095142 4.964205 9.808043 6.071055 45 H 2.547177 3.860271 3.476802 8.050811 4.410031 46 H 2.756530 4.804561 4.176133 8.526355 5.058086 47 H 2.705174 4.535851 4.423698 9.433418 5.598721 48 H 3.435112 5.728542 5.400637 10.196863 6.507670 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662480 27 C 8.640945 9.537844 9.292104 8.082243 7.010790 28 C 10.027321 10.922801 10.652758 9.422821 8.377761 29 C 10.787114 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036677 10.119144 9.086601 7.831771 32 H 7.742211 8.164413 7.888683 7.145784 6.668394 33 H 8.991494 9.939589 9.986770 9.087229 8.046042 34 H 5.048911 5.935816 5.782127 4.674052 3.489232 35 H 6.796927 8.063656 8.385674 7.525537 6.151840 36 H 2.940214 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192445 8.973108 8.595514 7.334655 6.366737 42 H 11.866049 12.850357 12.678665 11.483593 10.378625 43 H 10.999376 12.151555 12.255785 11.218369 9.964485 44 H 7.016479 8.170933 8.492113 7.731337 6.503132 45 H 5.328559 6.429567 6.742504 6.043637 4.859921 46 H 6.422595 7.400972 7.263563 6.095615 4.868584 47 H 6.813658 7.961503 8.092916 7.108681 5.797733 48 H 7.822453 8.914985 8.895379 7.770265 6.493748 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547459 5.460640 6.260306 7.057605 7.125592 33 H 3.000159 3.427917 3.797833 3.820745 3.430398 34 H 3.193588 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016887 9.192557 37 H 8.274260 9.082168 10.454834 11.099894 10.456301 38 H 9.984003 10.556219 11.941816 12.773661 12.313378 39 H 8.093607 8.125633 9.411449 10.547161 10.529601 40 H 5.852835 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012442 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973681 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421705 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888540 4.860062 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822142 8.645514 8.506089 5.200997 5.216192 37 H 9.076261 8.204476 9.175978 5.577191 6.812331 38 H 10.968142 8.909802 10.780425 6.957706 8.937258 39 H 9.388505 7.201541 9.357897 4.970946 8.063243 40 H 7.082245 6.331650 7.461542 2.719901 5.603257 41 H 3.370755 5.081272 3.987884 3.169894 4.529554 42 H 3.392128 7.823615 4.583120 6.932385 6.068621 43 H 2.137027 7.935717 3.984636 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543566 3.046169 46 H 4.263642 7.273947 6.122472 2.643117 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522328 48 H 3.087821 7.768084 5.614738 3.740204 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745217 10.012454 7.276039 5.403245 42 H 11.085200 12.184457 13.844611 11.523563 9.463383 43 H 9.702892 11.103598 13.066259 11.494737 9.198124 44 H 5.982632 7.017740 8.972896 8.257092 6.076041 45 H 4.760314 5.417557 7.242164 6.630696 4.570606 46 H 5.820742 6.868736 8.433141 6.315154 3.972583 47 H 5.435614 7.015764 8.903287 7.513975 5.114631 48 H 6.733551 8.114913 9.912821 8.025279 5.639136 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929196 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200212 4.599524 4.427169 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921718460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377978609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000030 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2949 2743. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000377 -0.000003043 -0.000002092 2 9 -0.000000327 -0.000001427 -0.000000991 3 9 0.000002414 0.000002883 0.000001482 4 8 0.000000702 0.000000884 0.000000349 5 7 -0.000001721 0.000000604 0.000001028 6 7 -0.000002319 0.000001203 0.000001622 7 7 -0.000002712 0.000002272 0.000002223 8 7 0.000000424 -0.000001019 -0.000000489 9 7 -0.000000254 0.000001522 0.000001287 10 6 -0.000002871 0.000002264 0.000002167 11 6 -0.000002183 0.000001371 0.000001410 12 6 -0.000001375 -0.000000314 0.000000172 13 6 0.000000237 -0.000000183 -0.000000099 14 6 0.000000885 -0.000001196 -0.000001105 15 6 0.000002417 -0.000001025 -0.000001313 16 6 0.000000376 -0.000001641 -0.000001197 17 6 -0.000000377 -0.000002793 -0.000001814 18 6 -0.000000149 -0.000001433 -0.000001049 19 6 -0.000000338 0.000001110 0.000000787 20 6 -0.000000228 -0.000000828 -0.000000534 21 6 -0.000001019 -0.000001275 -0.000000818 22 6 -0.000001130 -0.000000652 -0.000000211 23 6 -0.000000247 0.000000395 0.000000363 24 6 0.000000568 0.000000875 0.000000435 25 6 0.000000427 0.000000306 0.000000052 26 6 0.000000604 0.000000381 0.000000140 27 6 0.000001497 0.000001400 0.000000605 28 6 0.000001744 0.000001868 0.000000732 29 6 0.000001367 0.000001141 0.000000529 30 6 0.000000789 0.000000001 -0.000000172 31 6 0.000000323 -0.000000248 -0.000000519 32 1 -0.000003016 0.000002921 0.000002837 33 1 -0.000002085 0.000000871 0.000001134 34 1 0.000000438 0.000000495 0.000000253 35 1 0.000000454 -0.000001856 -0.000001469 36 1 -0.000000894 -0.000003285 -0.000002190 37 1 -0.000001592 -0.000002167 -0.000001153 38 1 -0.000001662 -0.000001048 -0.000000311 39 1 0.000001152 0.000001737 0.000000961 40 1 0.000001206 0.000000612 0.000000172 41 1 0.000001658 0.000001935 0.000001037 42 1 0.000001744 0.000001445 0.000000647 43 1 0.000000523 -0.000000579 -0.000000492 44 1 -0.000001767 -0.000000988 -0.000000247 45 1 -0.000001710 -0.000000671 -0.000000030 46 1 0.000002813 -0.000000303 -0.000000896 47 1 0.000002821 -0.000001779 -0.000001969 48 1 0.000002771 -0.000000744 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001412 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 0.000000061 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= -6.82D-11 DEPred=-1.10D-11 R= 6.19D+00 Trust test= 6.19D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.42696883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425127D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.098374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078647 10.843445 5.978890 7 7 0 2.756055 12.416620 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927158 10 6 0 3.051727 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361173 15 6 0 -1.367155 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020132 4.760551 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874091 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782142 10.938185 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009166 11.663282 6.073706 33 1 0 0.888003 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099966 8.970158 37 1 0 -0.983357 6.870285 10.480065 38 1 0 0.701966 5.856560 11.966867 39 1 0 3.172412 4.956750 8.560391 40 1 0 1.461717 5.952126 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988530 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062310 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892660 5.497196 2.810641 0.000000 6 N 5.873976 5.190199 6.102714 3.050001 1.348857 7 N 7.592663 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624358 13.066384 8.946687 10.038204 10 C 7.160624 5.850437 5.962831 3.965370 2.078518 11 C 6.566327 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787039 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920559 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856556 5.552314 7.035955 25 C 4.973135 7.936503 8.936847 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924680 6.600338 4.689059 3.120254 33 H 6.760056 3.424429 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663760 11.308067 6.518868 7.163508 38 H 6.780963 10.743011 12.603881 7.916835 8.661674 39 H 7.116278 9.699081 9.699573 5.747082 7.376928 40 H 4.908822 7.322818 7.945545 3.584580 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311031 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521809 4.385689 6.632690 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460159 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692419 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933970 7.965186 2.304645 7.761420 7.254172 18 C 5.140750 7.267128 1.375900 6.858050 6.437799 19 C 8.085526 10.192696 6.473621 1.162818 8.901591 20 C 5.499938 7.730940 2.454549 5.391183 6.706134 21 C 6.380876 8.643400 3.723887 4.831690 7.550395 22 C 7.094436 9.343244 4.867314 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240059 8.360838 4.238350 3.511626 7.175080 25 C 5.423032 7.579016 2.857529 4.834713 6.499641 26 C 3.993677 4.247012 4.401534 11.272723 4.574374 27 C 4.330989 4.251174 5.169165 11.432374 4.625695 28 C 5.405795 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300735 7.194160 13.836081 6.161870 30 C 5.873904 5.293122 6.667718 13.713276 6.122773 31 C 4.886861 4.789390 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262756 9.416420 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262601 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857560 3.347899 7.720114 8.104390 37 H 6.739618 8.973705 4.064445 5.637740 7.944511 38 H 7.913289 10.150576 5.828675 3.485938 8.936270 39 H 6.520249 8.504361 4.881305 3.491963 7.321231 40 H 5.048269 7.074800 2.508214 5.652096 6.090922 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678199 5.999550 7.427548 14.627645 6.913151 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195759 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602706 7.828142 3.475386 10.541102 7.667526 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253111 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394214 7.528691 7.325894 7.875919 23 C 9.111727 7.595085 7.563943 7.518568 7.907952 24 C 8.235272 6.768314 6.540715 6.572197 6.834928 25 C 7.275237 5.577272 5.290903 5.211971 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004010 27 C 3.525728 3.553686 2.528182 3.633133 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426717 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499240 6.460295 6.755594 6.299391 7.056413 38 H 9.950471 8.249550 8.489065 8.260851 8.862824 39 H 8.485673 7.238722 6.889354 7.048743 7.169150 40 H 6.736963 5.109256 4.582952 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429667 6.191298 6.119752 43 H 4.920549 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846647 6.941184 8.667664 6.993581 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476798 8.050771 4.410010 46 H 2.756531 4.804555 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400643 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008737 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010791 28 C 10.027328 10.922807 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465435 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085037 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888666 7.145748 6.668369 33 H 8.991489 9.939578 9.986751 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378628 43 H 10.999372 12.151551 12.255779 11.218364 9.964483 44 H 7.016460 8.170908 8.492081 7.731303 6.503103 45 H 5.328544 6.429543 6.742468 6.043595 4.859884 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057576 7.125568 33 H 3.000166 3.427934 3.797848 3.820750 3.430392 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082175 10.454841 11.099897 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125632 9.411450 10.547160 10.529597 40 H 5.852831 6.089157 7.434674 8.441329 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687584 6.012125 5.443944 48 H 2.666550 3.209201 3.973684 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990291 4.159761 0.000000 34 H 4.430393 4.888538 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645569 8.506108 5.201006 5.216192 37 H 9.076260 8.204517 9.175978 5.577201 6.812324 38 H 10.968139 8.909823 10.780415 6.957713 8.937252 39 H 9.388499 7.201481 9.357869 4.970937 8.063245 40 H 7.082243 6.331608 7.461523 2.719888 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823583 4.583123 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584770 45 H 4.089258 4.593531 3.805503 2.543554 3.046175 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276039 5.403243 42 H 11.085206 12.184460 13.844614 11.523564 9.463385 43 H 9.702901 11.103594 13.066253 11.494733 9.198123 44 H 5.982647 7.017728 8.972872 8.257054 6.076011 45 H 4.760343 5.417554 7.242145 6.630648 4.570566 46 H 5.820733 6.868746 8.433163 6.315196 3.972621 47 H 5.435594 7.015763 8.903300 7.514016 5.114669 48 H 6.733540 8.114916 9.912834 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465205 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025601 4.930397 4.837829 48 H 3.563348 5.200215 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921068440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377328648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000030 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1642 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2552 445. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000301 -0.000003040 -0.000002106 2 9 -0.000000342 -0.000001447 -0.000000892 3 9 0.000002401 0.000002891 0.000001475 4 8 0.000000710 0.000000690 0.000000445 5 7 -0.000002288 0.000000750 0.000000982 6 7 -0.000002141 0.000001504 0.000001447 7 7 -0.000002617 0.000002165 0.000002349 8 7 0.000000336 -0.000000900 -0.000000817 9 7 -0.000000362 0.000001600 0.000001174 10 6 -0.000002482 0.000002265 0.000002340 11 6 -0.000002258 0.000001158 0.000001438 12 6 -0.000001435 -0.000000364 0.000000022 13 6 0.000000257 0.000000027 -0.000000087 14 6 0.000000827 -0.000001248 -0.000001112 15 6 0.000002448 -0.000001000 -0.000001320 16 6 0.000000383 -0.000001608 -0.000001250 17 6 -0.000000532 -0.000002574 -0.000001732 18 6 -0.000000123 -0.000001540 -0.000001122 19 6 -0.000000292 0.000001020 0.000000849 20 6 -0.000000170 -0.000000864 -0.000000592 21 6 -0.000000984 -0.000001319 -0.000000663 22 6 -0.000001000 -0.000000694 -0.000000235 23 6 -0.000000285 0.000000436 0.000000385 24 6 0.000000494 0.000000907 0.000000483 25 6 0.000000603 0.000000246 0.000000054 26 6 0.000000727 0.000000236 0.000000027 27 6 0.000001324 0.000001441 0.000000709 28 6 0.000001713 0.000001803 0.000000941 29 6 0.000001517 0.000001097 0.000000416 30 6 0.000000760 0.000000030 -0.000000223 31 6 0.000000409 -0.000000443 -0.000000250 32 1 -0.000003000 0.000002973 0.000002858 33 1 -0.000002083 0.000000901 0.000001143 34 1 0.000000602 0.000000483 0.000000172 35 1 0.000000417 -0.000001875 -0.000001470 36 1 -0.000000922 -0.000003314 -0.000002126 37 1 -0.000001636 -0.000002139 -0.000001115 38 1 -0.000001664 -0.000001042 -0.000000347 39 1 0.000001127 0.000001728 0.000000971 40 1 0.000001186 0.000000606 0.000000157 41 1 0.000001593 0.000002024 0.000001018 42 1 0.000001737 0.000001467 0.000000613 43 1 0.000000431 -0.000000529 -0.000000523 44 1 -0.000001755 -0.000000944 -0.000000267 45 1 -0.000001727 -0.000000691 -0.000000091 46 1 0.000002785 -0.000000301 -0.000000921 47 1 0.000002824 -0.000001800 -0.000001978 48 1 0.000002788 -0.000000774 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 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 0.000000047 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= 5.28D-11 DEPred=-1.10D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.56531203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.467864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972911 6.691893 2 9 0 -2.042503 10.785545 2.824363 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397430 4.476820 5 7 0 1.088605 11.135386 5.110542 6 7 0 2.078627 10.843467 5.978905 7 7 0 2.756050 12.416627 4.498238 8 7 0 -0.525809 7.362373 6.471547 9 7 0 3.815698 4.289737 11.927142 10 6 0 3.051712 11.639115 5.571745 11 6 0 1.512231 12.064741 4.232921 12 6 0 -0.149033 10.399703 5.133792 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201012 7.294498 8.052837 18 6 0 -0.885713 7.039720 7.759748 19 6 0 3.020128 4.760522 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433763 10.050955 22 6 0 0.860688 5.874087 10.893467 23 6 0 2.039614 5.337480 10.355798 24 6 0 2.257455 5.370819 8.971698 25 6 0 1.301094 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121473 30 6 0 -0.782145 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139853 32 1 0 4.009144 11.663307 6.073735 33 1 0 0.888010 12.447574 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738605 7.100004 8.970172 37 1 0 -0.983342 6.870299 10.480069 38 1 0 0.701977 5.856558 11.966865 39 1 0 3.172398 4.956719 8.560378 40 1 0 1.461708 5.952113 7.064898 41 1 0 1.964093 8.734177 2.460252 42 1 0 0.507701 10.988512 -0.889985 43 1 0 -1.569454 11.556181 0.430749 44 1 0 -0.968713 11.062317 4.851977 45 1 0 -0.299206 10.072563 6.164123 46 1 0 -0.480892 6.483537 3.640659 47 1 0 -2.257136 6.472963 3.592363 48 1 0 -1.339860 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876311 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402620 3.892664 5.497203 2.810640 0.000000 6 N 5.873947 5.190203 6.102732 3.050005 1.348857 7 N 7.592640 5.337452 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347558 12.624367 13.066378 8.946688 10.038227 10 C 7.160596 5.850445 5.962850 3.965368 2.078519 11 C 6.566308 4.031936 4.998052 3.704674 1.346617 12 C 4.052639 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745302 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955537 5.850735 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187575 11.508575 12.173121 7.912798 9.039722 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782492 6.017749 6.920560 22 C 6.077384 9.882377 11.564393 6.897501 7.821473 23 C 6.762400 10.152221 11.145253 6.701485 7.876093 24 C 6.290489 9.251952 9.856552 5.552317 7.035977 25 C 4.973134 7.936506 8.936843 4.422029 6.025529 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942121 6.924689 6.600363 4.689059 3.120255 33 H 6.760044 3.424442 4.751301 4.184285 2.135286 34 H 4.108081 4.774543 5.743734 0.976449 3.174341 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017334 6.769681 37 H 4.429222 8.663764 11.308060 6.518861 7.163502 38 H 6.780964 10.743017 12.603874 7.916830 8.661678 39 H 7.116277 9.699087 9.699570 5.747088 7.376957 40 H 4.908821 7.322820 7.945542 3.584588 5.552030 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128050 2.311027 6.100182 3.362675 2.074790 45 H 3.458519 3.834243 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545413 2.588090 5.124800 47 H 3.521829 4.385688 6.632686 3.925127 5.936079 48 H 4.644704 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019442 11.061547 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746185 0.000000 11 C 2.204717 1.319584 5.592613 11.178448 2.084132 12 C 2.423553 3.593246 3.340197 9.959939 3.460160 13 C 3.273619 4.331230 2.941165 9.944820 4.230189 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694834 6.820098 3.160429 10.332945 6.692419 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933944 7.965165 2.304646 7.761420 7.254145 18 C 5.140740 7.267119 1.375900 6.858050 6.437787 19 C 8.085548 10.192710 6.473620 1.162818 8.901608 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643393 3.723888 4.831690 7.550384 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033818 9.216214 5.076317 2.592560 7.976346 24 C 6.240086 8.360853 4.238349 3.511626 7.175100 25 C 5.423052 7.579026 2.857528 4.834713 6.499655 26 C 3.993687 4.247017 4.401534 11.272726 4.574384 27 C 4.331004 4.251178 5.169163 11.432372 4.625707 28 C 5.405812 4.795040 6.524592 12.744363 5.455666 29 C 6.107723 5.300750 7.194159 13.836082 6.161889 30 C 5.873916 5.293138 6.667718 13.713280 6.122790 31 C 4.886870 4.789402 5.334116 12.496526 5.381606 32 H 2.099530 2.149402 6.262754 9.416440 1.081321 33 H 3.232165 2.148167 6.087735 12.132069 3.144527 34 H 3.170850 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318465 10.928647 6.122774 36 H 6.794624 8.857534 3.347899 7.720115 8.104357 37 H 6.739599 8.973690 4.064447 5.637740 7.944489 38 H 7.913286 10.150572 5.828676 3.485938 8.936262 39 H 6.520287 8.504384 4.881304 3.491962 7.321264 40 H 5.048298 7.074815 2.508211 5.652096 6.090945 41 H 4.104040 4.282641 4.916498 10.620900 4.393514 42 H 7.047731 6.010618 8.270984 14.835606 6.974900 43 H 6.678211 5.999568 7.427547 14.627650 6.913168 44 H 3.256401 3.979089 4.063097 10.900294 4.124873 45 H 2.506529 4.195760 2.736967 9.142533 3.746151 46 H 5.570235 6.812840 2.964505 9.588496 6.541281 47 H 6.602707 7.828141 3.475376 10.541079 7.667525 48 H 6.034204 6.809736 4.161722 11.278798 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952299 2.506308 1.501619 2.481513 17 C 7.150885 4.730089 4.783749 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663403 4.349265 19 C 10.221014 8.882972 8.861727 8.894290 9.233792 20 C 7.277393 5.294033 5.231030 4.918119 5.468131 21 C 8.253111 6.317519 6.466841 6.131351 6.768046 22 C 9.116555 7.394227 7.528693 7.325894 7.875908 23 C 9.111739 7.595104 7.563947 7.518566 7.907936 24 C 8.235288 6.768336 6.540721 6.572193 6.834909 25 C 7.275249 5.577291 5.290908 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809978 5.814143 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072160 5.684338 5.842793 4.953398 5.700144 37 H 8.499234 6.460297 6.755593 6.299392 7.056410 38 H 9.950474 8.249561 8.489066 8.260850 8.862815 39 H 8.485695 7.238747 6.889362 7.048739 7.169127 40 H 6.736978 5.109277 4.582958 4.582312 4.738367 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219638 6.713636 27 C 4.871667 7.220419 6.527386 10.446380 7.324444 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975920 8.529580 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823769 6.573834 11.418094 7.715334 32 H 6.709680 7.846616 6.941169 8.667680 6.993573 33 H 5.682926 7.575811 7.146218 11.145555 7.982347 34 H 2.442891 4.162613 3.138758 7.033589 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859638 42 H 7.645710 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095147 4.964203 9.808033 6.071050 45 H 2.547179 3.860279 3.476802 8.050800 4.410025 46 H 2.756530 4.804558 4.176136 8.526365 5.058092 47 H 2.705174 4.535845 4.423699 9.433428 5.598725 48 H 3.435112 5.728539 5.400638 10.196871 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027323 10.922803 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086599 7.831769 32 H 7.742216 8.164414 7.888675 7.145769 6.668382 33 H 8.991493 9.939586 9.986764 9.087221 8.046035 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973112 8.595516 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016475 8.170927 8.492104 7.731327 6.503123 45 H 5.328556 6.429561 6.742494 6.043624 4.859910 46 H 6.422600 7.400979 7.263572 6.095626 4.868594 47 H 6.813660 7.961507 8.092925 7.108691 5.797742 48 H 7.822456 8.914989 8.895386 7.770274 6.493755 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547456 5.460636 6.260301 7.057600 7.125587 33 H 3.000162 3.427923 3.797839 3.820749 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984003 10.556222 11.941819 12.773663 12.313377 39 H 8.093605 8.125632 9.411449 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888537 4.860063 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822145 8.645531 8.506097 5.201000 5.216192 37 H 9.076261 8.204488 9.175979 5.577195 6.812329 38 H 10.968141 8.909807 10.780423 6.957709 8.937257 39 H 9.388502 7.201518 9.357886 4.970943 8.063244 40 H 7.082244 6.331633 7.461533 2.719896 5.603258 41 H 3.370755 5.081269 3.987891 3.169894 4.529553 42 H 3.392128 7.823609 4.583122 6.932386 6.068621 43 H 2.137027 7.935712 3.984634 6.554315 4.568290 44 H 2.780793 5.160712 2.713977 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122474 2.643121 3.063190 47 H 4.440392 8.506653 6.753647 3.897121 2.522329 48 H 3.087821 7.768082 5.614740 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012458 7.276039 5.403244 42 H 11.085201 12.184458 13.844612 11.523563 9.463383 43 H 9.702895 11.103597 13.066257 11.494735 9.198123 44 H 5.982639 7.017738 8.972890 8.257080 6.076031 45 H 4.760324 5.417557 7.242160 6.630681 4.570593 46 H 5.820739 6.868738 8.433148 6.315168 3.972596 47 H 5.435606 7.015762 8.903290 7.513988 5.114644 48 H 6.733547 8.114913 9.912824 8.025289 5.639145 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921346806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377607007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1101 581. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000304 -0.000003057 -0.000002105 2 9 -0.000000307 -0.000001438 -0.000001001 3 9 0.000002433 0.000002879 0.000001464 4 8 0.000000674 0.000000876 0.000000364 5 7 -0.000001766 0.000000674 0.000001026 6 7 -0.000002307 0.000001214 0.000001607 7 7 -0.000002715 0.000002281 0.000002213 8 7 0.000000371 -0.000000965 -0.000000660 9 7 -0.000000281 0.000001543 0.000001261 10 6 -0.000002857 0.000002239 0.000002187 11 6 -0.000002207 0.000001316 0.000001410 12 6 -0.000001363 -0.000000341 0.000000158 13 6 0.000000245 -0.000000120 -0.000000114 14 6 0.000000842 -0.000001219 -0.000001077 15 6 0.000002415 -0.000001015 -0.000001309 16 6 0.000000369 -0.000001619 -0.000001250 17 6 -0.000000498 -0.000002742 -0.000001780 18 6 -0.000000142 -0.000001448 -0.000001041 19 6 -0.000000502 0.000001196 0.000000642 20 6 -0.000000215 -0.000000838 -0.000000526 21 6 -0.000000995 -0.000001312 -0.000000673 22 6 -0.000000958 -0.000000734 -0.000000264 23 6 -0.000000195 0.000000369 0.000000416 24 6 0.000000556 0.000000860 0.000000621 25 6 0.000000570 0.000000248 0.000000053 26 6 0.000000634 0.000000379 0.000000102 27 6 0.000001444 0.000001407 0.000000641 28 6 0.000001752 0.000001844 0.000000779 29 6 0.000001377 0.000001142 0.000000501 30 6 0.000000757 0.000000005 -0.000000146 31 6 0.000000355 -0.000000282 -0.000000463 32 1 -0.000003003 0.000002928 0.000002846 33 1 -0.000002077 0.000000879 0.000001149 34 1 0.000000463 0.000000495 0.000000246 35 1 0.000000479 -0.000001884 -0.000001457 36 1 -0.000000912 -0.000003299 -0.000002153 37 1 -0.000001619 -0.000002151 -0.000001145 38 1 -0.000001679 -0.000001033 -0.000000361 39 1 0.000001105 0.000001763 0.000000958 40 1 0.000001197 0.000000618 0.000000135 41 1 0.000001643 0.000001953 0.000001031 42 1 0.000001747 0.000001455 0.000000627 43 1 0.000000511 -0.000000569 -0.000000497 44 1 -0.000001738 -0.000000998 -0.000000243 45 1 -0.000001710 -0.000000664 -0.000000042 46 1 0.000002806 -0.000000306 -0.000000905 47 1 0.000002834 -0.000001776 -0.000001975 48 1 0.000002773 -0.000000755 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001412 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 0.000000050 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= 1.77D-11 DEPred=-5.47D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.34051904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.470340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972873 6.691880 2 9 0 -2.042496 10.785560 2.824377 3 9 0 2.437552 9.519137 0.032417 4 8 0 1.047521 8.397414 4.476811 5 7 0 1.088619 11.135370 5.110540 6 7 0 2.078653 10.843438 5.978887 7 7 0 2.756058 12.416616 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289784 11.927162 10 6 0 3.051733 11.639090 5.571723 11 6 0 1.512235 12.064736 4.232926 12 6 0 -0.149020 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367158 7.088610 3.437479 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201025 7.294462 8.052824 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020133 4.760559 11.221768 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086659 6.433755 10.050953 22 6 0 0.860679 5.874091 10.893471 23 6 0 2.039616 5.337503 10.355808 24 6 0 2.257465 5.370848 8.971710 25 6 0 1.301101 5.929655 8.137435 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829059 0.722527 29 6 0 0.361939 10.624961 0.121479 30 6 0 -0.782142 10.938188 0.849599 31 6 0 -0.919447 10.450146 2.139862 32 1 0 4.009172 11.663273 6.073700 33 1 0 0.888004 12.447579 3.438025 34 1 0 0.883795 7.976141 5.342361 35 1 0 -2.247597 8.940688 4.114307 36 1 0 -2.738621 7.099954 8.970154 37 1 0 -0.983363 6.870277 10.480063 38 1 0 0.701961 5.856557 11.966867 39 1 0 3.172417 4.956763 8.560395 40 1 0 1.461722 5.952134 7.064906 41 1 0 1.964085 8.734167 2.460241 42 1 0 0.507699 10.988533 -0.889977 43 1 0 -1.569448 11.556208 0.430766 44 1 0 -0.968701 11.062310 4.851994 45 1 0 -0.299185 10.072546 6.164129 46 1 0 -0.480910 6.483537 3.640644 47 1 0 -2.257154 6.472973 3.592355 48 1 0 -1.339878 7.401356 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402650 3.892659 5.497196 2.810642 0.000000 6 N 5.873985 5.190197 6.102712 3.050000 1.348857 7 N 7.592670 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347557 12.624355 13.066385 8.946686 10.038196 10 C 7.160632 5.850435 5.962829 3.965370 2.078518 11 C 6.566333 4.031924 4.998056 3.704685 1.346617 12 C 4.052665 3.011242 5.787040 2.423315 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745286 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528511 4.955545 5.850758 18 C 2.542776 6.302968 8.769453 4.044556 5.262200 19 C 8.187575 11.508564 12.173129 7.912797 9.039694 20 C 3.981365 7.578749 9.445948 4.705145 5.949932 21 C 4.703010 8.659498 10.782500 6.017756 6.920560 22 C 6.077383 9.882370 11.564402 6.897506 7.821464 23 C 6.762399 10.152212 11.145260 6.701485 7.876071 24 C 6.290490 9.251944 9.856556 5.552313 7.035947 25 C 4.973135 7.936501 8.936847 4.422025 6.025505 26 C 5.250414 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915769 2.347666 3.612191 4.791647 4.657709 31 C 5.583107 1.357314 4.071554 3.680218 3.650588 32 H 7.942160 6.924678 6.600334 4.689058 3.120254 33 H 6.760061 3.424427 4.751320 4.184300 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017342 6.769710 37 H 4.429220 8.663760 11.308070 6.518871 7.163512 38 H 6.780963 10.743009 12.603884 7.916837 8.661674 39 H 7.116278 9.699078 9.699572 5.747079 7.376917 40 H 4.908823 7.322816 7.945543 3.584576 5.551998 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128071 2.311030 6.100186 3.362675 2.074789 45 H 3.458555 3.834249 6.737499 2.732532 2.040992 46 H 4.225562 4.648898 5.545412 2.588089 5.124800 47 H 3.521803 4.385690 6.632688 3.925126 5.936079 48 H 4.644689 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341137 0.000000 9 N 9.019408 11.061523 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746156 0.000000 11 C 2.204717 1.319584 5.592608 11.178423 2.084132 12 C 2.423553 3.593246 3.340185 9.959909 3.460160 13 C 3.273615 4.331232 2.941162 9.944812 4.230186 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160440 10.332968 6.692418 16 C 4.670926 6.373361 1.303110 8.881513 5.928018 17 C 5.933977 7.965192 2.304645 7.761419 7.254179 18 C 5.140751 7.267130 1.375900 6.858049 6.437801 19 C 8.085519 10.192689 6.473620 1.162818 8.901584 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643403 3.723887 4.831690 7.550399 22 C 7.094435 9.343244 4.867315 3.508665 8.145976 23 C 7.033796 9.216200 5.076317 2.592560 7.976330 24 C 6.240049 8.360830 4.238350 3.511625 7.175070 25 C 5.423024 7.579010 2.857529 4.834713 6.499634 26 C 3.993676 4.247011 4.401534 11.272722 4.574372 27 C 4.330987 4.251175 5.169165 11.432374 4.625693 28 C 5.405793 4.795031 6.524595 12.744366 5.455647 29 C 6.107705 5.300734 7.194160 13.836081 6.161867 30 C 5.873902 5.293120 6.667718 13.713275 6.122771 31 C 4.886859 4.789389 5.334115 12.496519 5.381591 32 H 2.099530 2.149401 6.262754 9.416411 1.081321 33 H 3.232166 2.148167 6.087729 12.132045 3.144527 34 H 3.170842 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318464 10.928644 6.122772 36 H 6.794666 8.857568 3.347899 7.720114 8.104399 37 H 6.739624 8.973710 4.064445 5.637740 7.944518 38 H 7.913291 10.150578 5.828675 3.485938 8.936273 39 H 6.520234 8.504349 4.881306 3.491962 7.321217 40 H 5.048257 7.074791 2.508214 5.652096 6.090911 41 H 4.104025 4.282646 4.916500 10.620905 4.393504 42 H 7.047712 6.010600 8.270986 14.835606 6.974876 43 H 6.678197 5.999547 7.427547 14.627642 6.913148 44 H 3.256402 3.979086 4.063081 10.900259 4.124872 45 H 2.506532 4.195760 2.736950 9.142495 3.746152 46 H 5.570232 6.812845 2.964521 9.588527 6.541281 47 H 6.602706 7.828142 3.475389 10.541108 7.667525 48 H 6.034198 6.809735 4.161732 11.278822 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506309 1.501619 2.481513 17 C 7.150905 4.730104 4.783757 3.914677 4.694584 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220992 8.882945 8.861720 8.894292 9.233813 20 C 7.277389 5.294021 5.231029 4.918121 5.468143 21 C 8.253112 6.317511 6.466842 6.131351 6.768054 22 C 9.116550 7.394212 7.528691 7.325895 7.875921 23 C 9.111722 7.595080 7.563941 7.518568 7.907956 24 C 8.235265 6.768308 6.540713 6.572197 6.834933 25 C 7.275232 5.577267 5.290901 5.211971 5.527420 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686672 3.803839 4.786864 4.705520 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072185 5.684357 5.842802 4.953398 5.700135 37 H 8.499243 6.460296 6.755596 6.299391 7.056413 38 H 9.950471 8.249549 8.489065 8.260851 8.862826 39 H 8.485663 7.238713 6.889351 7.048744 7.169156 40 H 6.736955 5.109249 4.582949 4.582318 4.738393 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388940 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529584 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715332 32 H 6.709691 7.846655 6.941186 8.667656 6.993580 33 H 5.682927 7.575823 7.146219 11.145534 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670263 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375471 5.095156 4.964195 9.808000 6.071032 45 H 2.547185 3.860300 3.476798 8.050764 4.410007 46 H 2.756531 4.804553 4.176144 8.526394 5.058109 47 H 2.705172 4.535833 4.423703 9.433455 5.598739 48 H 3.435112 5.728533 5.400643 10.196894 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662476 27 C 8.640953 9.537851 9.292108 8.082243 7.010790 28 C 10.027329 10.922809 10.652763 9.422823 8.377763 29 C 10.787118 11.783689 11.641018 10.465434 9.337209 30 C 10.268327 11.367643 11.388503 10.305493 9.085036 31 C 8.911246 10.036673 10.119137 9.086594 7.831766 32 H 7.742237 8.164425 7.888660 7.145737 6.668360 33 H 8.991489 9.939576 9.986747 9.087201 8.046021 34 H 5.048919 5.935821 5.782126 4.674045 3.489225 35 H 6.796921 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973121 8.595522 7.334658 6.366739 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999372 12.151550 12.255778 11.218363 9.964482 44 H 7.016458 8.170905 8.492075 7.731296 6.503097 45 H 5.328543 6.429540 6.742462 6.043586 4.859877 46 H 6.422615 7.400999 7.263599 6.095657 4.868622 47 H 6.813668 7.961522 8.092949 7.108721 5.797769 48 H 7.822464 8.915002 8.895406 7.770298 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547442 5.460617 6.260276 7.057573 7.125565 33 H 3.000169 3.427939 3.797853 3.820753 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295810 9.591886 10.016896 9.192566 37 H 8.274265 9.082178 10.454843 11.099899 10.456301 38 H 9.984004 10.556228 11.941826 12.773665 12.313375 39 H 8.093599 8.125630 9.411449 10.547159 10.529595 40 H 5.852828 6.089155 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209200 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888535 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822152 8.645579 8.506113 5.201009 5.216192 37 H 9.076260 8.204526 9.175981 5.577204 6.812323 38 H 10.968138 8.909827 10.780415 6.957714 8.937252 39 H 9.388496 7.201464 9.357861 4.970934 8.063245 40 H 7.082241 6.331595 7.461516 2.719884 5.603262 41 H 3.370755 5.081253 3.987913 3.169896 4.529553 42 H 3.392128 7.823579 4.583126 6.932386 6.068623 43 H 2.137027 7.935689 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046175 46 H 4.263643 7.273944 6.122482 2.643129 3.063190 47 H 4.440395 8.506652 6.753648 3.897127 2.522329 48 H 3.087823 7.768076 5.614744 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745232 10.012469 7.276037 5.403240 42 H 11.085207 12.184462 13.844615 11.523563 9.463384 43 H 9.702902 11.103594 13.066252 11.494730 9.198122 44 H 5.982651 7.017728 8.972869 8.257045 6.076004 45 H 4.760349 5.417556 7.242142 6.630637 4.570557 46 H 5.820731 6.868747 8.433166 6.315203 3.972629 47 H 5.435590 7.015762 8.903302 7.514024 5.114677 48 H 6.733538 8.114916 9.912836 8.025318 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200214 4.599527 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921257007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377517244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000230 -0.000003049 -0.000002116 2 9 -0.000000312 -0.000001456 -0.000000917 3 9 0.000002411 0.000002892 0.000001465 4 8 0.000000709 0.000000720 0.000000438 5 7 -0.000002201 0.000000792 0.000000973 6 7 -0.000002189 0.000001488 0.000001447 7 7 -0.000002669 0.000002183 0.000002291 8 7 0.000000366 -0.000000899 -0.000000894 9 7 -0.000000373 0.000001609 0.000001164 10 6 -0.000002511 0.000002242 0.000002364 11 6 -0.000002249 0.000001135 0.000001468 12 6 -0.000001370 -0.000000366 0.000000026 13 6 0.000000221 -0.000000021 -0.000000121 14 6 0.000000801 -0.000001233 -0.000001076 15 6 0.000002422 -0.000000985 -0.000001319 16 6 0.000000313 -0.000001596 -0.000001255 17 6 -0.000000584 -0.000002551 -0.000001764 18 6 -0.000000124 -0.000001561 -0.000001031 19 6 -0.000000178 0.000000952 0.000000952 20 6 -0.000000182 -0.000000849 -0.000000583 21 6 -0.000001018 -0.000001307 -0.000000660 22 6 -0.000001077 -0.000000655 -0.000000227 23 6 -0.000000289 0.000000434 0.000000348 24 6 0.000000511 0.000000904 0.000000429 25 6 0.000000621 0.000000247 0.000000025 26 6 0.000000737 0.000000257 0.000000009 27 6 0.000001301 0.000001447 0.000000726 28 6 0.000001752 0.000001771 0.000000968 29 6 0.000001503 0.000001118 0.000000395 30 6 0.000000713 0.000000036 -0.000000181 31 6 0.000000398 -0.000000446 -0.000000228 32 1 -0.000002985 0.000002976 0.000002866 33 1 -0.000002073 0.000000899 0.000001150 34 1 0.000000596 0.000000479 0.000000188 35 1 0.000000443 -0.000001897 -0.000001466 36 1 -0.000000916 -0.000003312 -0.000002119 37 1 -0.000001634 -0.000002141 -0.000001121 38 1 -0.000001668 -0.000001042 -0.000000315 39 1 0.000001140 0.000001719 0.000000961 40 1 0.000001182 0.000000608 0.000000139 41 1 0.000001598 0.000002027 0.000001012 42 1 0.000001741 0.000001471 0.000000595 43 1 0.000000438 -0.000000533 -0.000000528 44 1 -0.000001776 -0.000000938 -0.000000274 45 1 -0.000001737 -0.000000691 -0.000000074 46 1 0.000002792 -0.000000307 -0.000000922 47 1 0.000002845 -0.000001790 -0.000001984 48 1 0.000002790 -0.000000781 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 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 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= -1.91D-11 DEPred=-8.47D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.89136719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.251715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843465 5.978904 7 7 0 2.756051 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289741 11.927144 10 6 0 3.051714 11.639112 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760526 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433761 10.050954 22 6 0 0.860687 5.874085 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663303 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983345 6.870295 10.480069 38 1 0 0.701975 5.856555 11.966864 39 1 0 3.172401 4.956726 8.560380 40 1 0 1.461710 5.952117 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480894 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497203 2.810640 0.000000 6 N 5.873950 5.190202 6.102731 3.050004 1.348857 7 N 7.592642 5.337451 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066378 8.946687 10.038224 10 C 7.160599 5.850444 5.962849 3.965368 2.078519 11 C 6.566310 4.031935 4.998053 3.704675 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039719 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145253 6.701485 7.876091 24 C 6.290489 9.251951 9.856551 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422028 6.025526 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600361 4.689058 3.120255 33 H 6.760045 3.424441 4.751303 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429222 8.663765 11.308062 6.518862 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699085 9.699568 5.747086 7.376952 40 H 4.908821 7.322819 7.945541 3.584585 5.552025 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128052 2.311027 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737501 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933946 7.965167 2.304646 7.761420 7.254148 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085545 10.192707 6.473620 1.162818 8.901605 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380870 8.643395 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145973 23 C 7.033816 9.216212 5.076317 2.592560 7.976344 24 C 6.240081 8.360849 4.238349 3.511625 7.175095 25 C 5.423048 7.579022 2.857528 4.834713 6.499651 26 C 3.993686 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300750 7.194159 13.836081 6.161888 30 C 5.873915 5.293137 6.667717 13.713279 6.122789 31 C 4.886869 4.789401 5.334115 12.496525 5.381605 32 H 2.099530 2.149402 6.262753 9.416436 1.081321 33 H 3.232165 2.148167 6.087734 12.132066 3.144527 34 H 3.170849 4.892412 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794627 8.857537 3.347899 7.720115 8.104360 37 H 6.739603 8.973693 4.064447 5.637740 7.944493 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520280 8.504378 4.881304 3.491962 7.321257 40 H 5.048292 7.074810 2.508211 5.652096 6.090939 41 H 4.104039 4.282642 4.916498 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570235 6.812840 2.964506 9.588498 6.541281 47 H 6.602706 7.828140 3.475377 10.541081 7.667525 48 H 6.034203 6.809736 4.161723 11.278800 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221012 8.882970 8.861726 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111737 7.595102 7.563946 7.518566 7.907937 24 C 8.235284 6.768333 6.540720 6.572193 6.834911 25 C 7.275246 5.577288 5.290907 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499236 6.460299 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489066 8.260851 8.862815 39 H 8.485690 7.238743 6.889359 7.048739 7.169129 40 H 6.736973 5.109273 4.582956 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846619 6.941170 8.667676 6.993573 33 H 5.682926 7.575812 7.146218 11.145552 7.982346 34 H 2.442892 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756530 4.804557 4.176136 8.526367 5.058092 47 H 2.705174 4.535844 4.423699 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010789 28 C 10.027324 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367645 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742218 8.164415 7.888672 7.145764 6.668378 33 H 8.991494 9.939586 9.986762 9.087218 8.046033 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595516 7.334655 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016475 8.170926 8.492102 7.731324 6.503120 45 H 5.328556 6.429560 6.742492 6.043620 4.859906 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092926 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260300 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941820 12.773663 12.313377 39 H 8.093603 8.125631 9.411447 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645534 8.506099 5.201001 5.216192 37 H 9.076261 8.204493 9.175981 5.577196 6.812329 38 H 10.968142 8.909810 10.780423 6.957709 8.937257 39 H 9.388501 7.201509 9.357881 4.970941 8.063243 40 H 7.082242 6.331626 7.461530 2.719893 5.603258 41 H 3.370755 5.081268 3.987893 3.169894 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403242 42 H 11.085202 12.184459 13.844613 11.523562 9.463381 43 H 9.702895 11.103597 13.066257 11.494734 9.198121 44 H 5.982640 7.017739 8.972890 8.257076 6.076027 45 H 4.760326 5.417559 7.242160 6.630677 4.570589 46 H 5.820738 6.868739 8.433148 6.315170 3.972598 47 H 5.435605 7.015762 8.903291 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921714503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377974699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3084 751. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000408 -0.000003037 -0.000002082 2 9 -0.000000325 -0.000001432 -0.000000988 3 9 0.000002413 0.000002882 0.000001483 4 8 0.000000704 0.000000873 0.000000347 5 7 -0.000001783 0.000000622 0.000001047 6 7 -0.000002283 0.000001214 0.000001620 7 7 -0.000002714 0.000002272 0.000002228 8 7 0.000000374 -0.000001023 -0.000000473 9 7 -0.000000283 0.000001543 0.000001260 10 6 -0.000002869 0.000002248 0.000002178 11 6 -0.000002162 0.000001363 0.000001389 12 6 -0.000001365 -0.000000333 0.000000159 13 6 0.000000250 -0.000000157 -0.000000075 14 6 0.000000872 -0.000001212 -0.000001127 15 6 0.000002418 -0.000001019 -0.000001307 16 6 0.000000433 -0.000001645 -0.000001209 17 6 -0.000000377 -0.000002781 -0.000001784 18 6 -0.000000116 -0.000001426 -0.000001131 19 6 -0.000000253 0.000001052 0.000000864 20 6 -0.000000248 -0.000000826 -0.000000534 21 6 -0.000001014 -0.000001285 -0.000000827 22 6 -0.000001165 -0.000000635 -0.000000195 23 6 -0.000000273 0.000000412 0.000000345 24 6 0.000000565 0.000000881 0.000000387 25 6 0.000000430 0.000000315 0.000000054 26 6 0.000000578 0.000000382 0.000000153 27 6 0.000001517 0.000001389 0.000000599 28 6 0.000001741 0.000001880 0.000000713 29 6 0.000001352 0.000001142 0.000000540 30 6 0.000000811 -0.000000010 -0.000000175 31 6 0.000000313 -0.000000232 -0.000000535 32 1 -0.000003014 0.000002926 0.000002840 33 1 -0.000002093 0.000000877 0.000001134 34 1 0.000000444 0.000000490 0.000000255 35 1 0.000000447 -0.000001855 -0.000001467 36 1 -0.000000908 -0.000003286 -0.000002184 37 1 -0.000001591 -0.000002169 -0.000001136 38 1 -0.000001656 -0.000001051 -0.000000300 39 1 0.000001165 0.000001730 0.000000966 40 1 0.000001212 0.000000606 0.000000177 41 1 0.000001659 0.000001934 0.000001048 42 1 0.000001745 0.000001444 0.000000652 43 1 0.000000523 -0.000000580 -0.000000488 44 1 -0.000001767 -0.000000984 -0.000000252 45 1 -0.000001712 -0.000000669 -0.000000032 46 1 0.000002815 -0.000000306 -0.000000897 47 1 0.000002821 -0.000001780 -0.000001970 48 1 0.000002773 -0.000000744 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001412 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 0.000000059 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= -3.27D-11 DEPred=-7.25D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.94829394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.018872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972870 6.691878 2 9 0 -2.042495 10.785562 2.824378 3 9 0 2.437551 9.519137 0.032415 4 8 0 1.047521 8.397413 4.476810 5 7 0 1.088621 11.135369 5.110540 6 7 0 2.078655 10.843435 5.978886 7 7 0 2.756060 12.416614 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815707 4.289788 11.927164 10 6 0 3.051735 11.639086 5.571722 11 6 0 1.512236 12.064735 4.232926 12 6 0 -0.149019 10.399690 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367160 7.088611 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294458 8.052823 18 6 0 -0.885719 7.039705 7.759744 19 6 0 3.020134 4.760562 11.221770 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086661 6.433753 10.050953 22 6 0 0.860677 5.874090 10.893471 23 6 0 2.039616 5.337506 10.355809 24 6 0 2.257467 5.370852 8.971711 25 6 0 1.301102 5.929658 8.137436 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187287 9.343376 2.014957 28 6 0 1.327446 9.829059 0.722526 29 6 0 0.361939 10.624962 0.121479 30 6 0 -0.782142 10.938190 0.849600 31 6 0 -0.919447 10.450147 2.139863 32 1 0 4.009175 11.663269 6.073698 33 1 0 0.888004 12.447580 3.438026 34 1 0 0.883795 7.976141 5.342360 35 1 0 -2.247598 8.940689 4.114307 36 1 0 -2.738623 7.099949 8.970152 37 1 0 -0.983367 6.870273 10.480062 38 1 0 0.701958 5.856555 11.966867 39 1 0 3.172421 4.956770 8.560397 40 1 0 1.461725 5.952139 7.064907 41 1 0 1.964084 8.734165 2.460240 42 1 0 0.507698 10.988534 -0.889977 43 1 0 -1.569448 11.556211 0.430768 44 1 0 -0.968699 11.062309 4.851995 45 1 0 -0.299184 10.072545 6.164129 46 1 0 -0.480912 6.483537 3.640642 47 1 0 -2.257156 6.472974 3.592355 48 1 0 -1.339880 7.401358 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733052 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402653 3.892659 5.497197 2.810642 0.000000 6 N 5.873988 5.190197 6.102711 3.049999 1.348857 7 N 7.592673 5.337438 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347557 12.624355 13.066386 8.946687 10.038194 10 C 7.160635 5.850435 5.962828 3.965369 2.078518 11 C 6.566336 4.031924 4.998057 3.704686 1.346617 12 C 4.052667 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880978 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745284 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288845 9.528511 4.955545 5.850760 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173130 7.912797 9.039692 20 C 3.981365 7.578748 9.445948 4.705145 5.949931 21 C 4.703009 8.659498 10.782501 6.017757 6.920560 22 C 6.077383 9.882370 11.564403 6.897507 7.821464 23 C 6.762400 10.152212 11.145261 6.701485 7.876068 24 C 6.290490 9.251943 9.856556 5.552312 7.035943 25 C 4.973135 7.936500 8.936846 4.422024 6.025502 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584556 29 C 7.841017 3.621154 2.353497 4.939728 5.067476 30 C 6.915770 2.347666 3.612191 4.791647 4.657709 31 C 5.583108 1.357314 4.071554 3.680218 3.650588 32 H 7.942163 6.924678 6.600333 4.689057 3.120254 33 H 6.760063 3.424426 4.751322 4.184301 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174337 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607939 6.017343 6.769713 37 H 4.429219 8.663760 11.308071 6.518872 7.163515 38 H 6.780963 10.743009 12.603885 7.916838 8.661674 39 H 7.116278 9.699076 9.699572 5.747077 7.376911 40 H 4.908823 7.322815 7.945542 3.584574 5.551993 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030359 43 H 7.353758 2.558719 4.512692 5.761683 5.398399 44 H 4.128074 2.311030 6.100186 3.362675 2.074789 45 H 3.458558 3.834249 6.737499 2.732532 2.040992 46 H 4.225561 4.648898 5.545412 2.588089 5.124800 47 H 3.521800 4.385691 6.632688 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375356 6.341136 0.000000 9 N 9.019405 11.061520 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746153 0.000000 11 C 2.204717 1.319584 5.592608 11.178420 2.084132 12 C 2.423553 3.593246 3.340184 9.959907 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587163 5.834327 2.469416 10.024803 5.678486 15 C 5.694830 6.820099 3.160441 10.332971 6.692417 16 C 4.670926 6.373362 1.303110 8.881514 5.928019 17 C 5.933980 7.965194 2.304645 7.761420 7.254182 18 C 5.140752 7.267130 1.375899 6.858050 6.437802 19 C 8.085516 10.192687 6.473621 1.162818 8.901581 20 C 5.499936 7.730938 2.454549 5.391183 6.706132 21 C 6.380879 8.643404 3.723887 4.831690 7.550400 22 C 7.094435 9.343244 4.867314 3.508665 8.145977 23 C 7.033793 9.216198 5.076318 2.592560 7.976327 24 C 6.240043 8.360825 4.238350 3.511626 7.175064 25 C 5.423019 7.579006 2.857529 4.834713 6.499629 26 C 3.993675 4.247011 4.401534 11.272722 4.574372 27 C 4.330987 4.251175 5.169165 11.432375 4.625692 28 C 5.405792 4.795031 6.524595 12.744367 5.455646 29 C 6.107704 5.300734 7.194160 13.836081 6.161866 30 C 5.873901 5.293120 6.667718 13.713275 6.122770 31 C 4.886859 4.789388 5.334115 12.496519 5.381591 32 H 2.099530 2.149401 6.262753 9.416407 1.081321 33 H 3.232166 2.148167 6.087728 12.132043 3.144527 34 H 3.170841 4.892417 1.907554 8.095983 4.262598 35 H 5.080704 6.104592 3.318464 10.928645 6.122771 36 H 6.794669 8.857571 3.347899 7.720114 8.104403 37 H 6.739628 8.973714 4.064445 5.637740 7.944522 38 H 7.913292 10.150580 5.828675 3.485938 8.936275 39 H 6.520227 8.504342 4.881305 3.491963 7.321209 40 H 5.048250 7.074785 2.508214 5.652096 6.090904 41 H 4.104024 4.282646 4.916500 10.620906 4.393503 42 H 7.047711 6.010600 8.270986 14.835606 6.974875 43 H 6.678197 5.999546 7.427547 14.627642 6.913147 44 H 3.256402 3.979086 4.063080 10.900257 4.124872 45 H 2.506532 4.195760 2.736949 9.142493 3.746152 46 H 5.570231 6.812844 2.964522 9.588530 6.541280 47 H 6.602705 7.828142 3.475391 10.541111 7.667525 48 H 6.034197 6.809735 4.161734 11.278825 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506310 1.501619 2.481513 17 C 7.150907 4.730105 4.783758 3.914677 4.694584 18 C 6.590869 4.327564 4.230884 3.663405 4.349271 19 C 10.220990 8.882943 8.861720 8.894293 9.233816 20 C 7.277388 5.294020 5.231028 4.918121 5.468144 21 C 8.253113 6.317511 6.466842 6.131351 6.768055 22 C 9.116550 7.394211 7.528691 7.325895 7.875922 23 C 9.111720 7.595078 7.563941 7.518568 7.907958 24 C 8.235261 6.768304 6.540712 6.572197 6.834936 25 C 7.275228 5.577264 5.290900 5.211971 5.527422 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505566 5.043330 4.345421 5.136837 5.146980 30 C 4.240304 4.364080 3.843954 4.426716 4.675320 31 C 3.591781 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809978 5.814147 34 H 4.282801 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072188 5.684359 5.842802 4.953398 5.700134 37 H 8.499246 6.460298 6.755597 6.299391 7.056413 38 H 9.950472 8.249549 8.489066 8.260851 8.862827 39 H 8.485658 7.238709 6.889349 7.048744 7.169159 40 H 6.736950 5.109245 4.582947 4.582318 4.738396 41 H 3.799905 3.793032 2.719514 3.876425 3.841878 42 H 5.330238 6.088012 5.429666 6.191297 6.119751 43 H 4.920547 5.047144 4.693797 5.099735 5.388940 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536005 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709603 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709691 7.846658 6.941187 8.667653 6.993580 33 H 5.682928 7.575825 7.146219 11.145532 7.982340 34 H 2.442894 4.162622 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553259 9.826389 44 H 3.375472 5.095157 4.964195 9.807998 6.071031 45 H 2.547185 3.860302 3.476798 8.050761 4.410006 46 H 2.756531 4.804552 4.176145 8.526398 5.058110 47 H 2.705172 4.535831 4.423704 9.433458 5.598740 48 H 3.435112 5.728532 5.400644 10.196896 6.507687 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640954 9.537852 9.292108 8.082243 7.010789 28 C 10.027330 10.922810 10.652764 9.422823 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742239 8.164426 7.888657 7.145731 6.668355 33 H 8.991490 9.939576 9.986745 9.087198 8.046018 34 H 5.048920 5.935822 5.782127 4.674044 3.489224 35 H 6.796921 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973122 8.595522 7.334657 6.366738 42 H 11.866054 12.850361 12.678666 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016458 8.170904 8.492073 7.731293 6.503094 45 H 5.328543 6.429539 6.742460 6.043583 4.859873 46 H 6.422616 7.401001 7.263602 6.095660 4.868625 47 H 6.813669 7.961523 8.092951 7.108725 5.797772 48 H 7.822465 8.915004 8.895408 7.770300 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260274 7.057571 7.125564 33 H 3.000169 3.427941 3.797855 3.820754 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192567 37 H 8.274266 9.082179 10.454845 11.099900 10.456302 38 H 9.984005 10.556229 11.941827 12.773666 12.313375 39 H 8.093597 8.125629 9.411448 10.547158 10.529594 40 H 5.852827 6.089154 7.434671 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724071 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421685 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888534 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645583 8.506115 5.201009 5.216192 37 H 9.076261 8.204531 9.175982 5.577206 6.812323 38 H 10.968139 8.909829 10.780415 6.957716 8.937251 39 H 9.388495 7.201455 9.357856 4.970932 8.063245 40 H 7.082240 6.331588 7.461513 2.719881 5.603262 41 H 3.370755 5.081251 3.987914 3.169896 4.529553 42 H 3.392128 7.823577 4.583127 6.932386 6.068623 43 H 2.137027 7.935688 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046175 46 H 4.263643 7.273944 6.122482 2.643129 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745233 10.012470 7.276036 5.403239 42 H 11.085208 12.184463 13.844616 11.523562 9.463382 43 H 9.702903 11.103595 13.066252 11.494729 9.198121 44 H 5.982654 7.017729 8.972869 8.257041 6.076000 45 H 4.760352 5.417557 7.242142 6.630633 4.570552 46 H 5.820730 6.868747 8.433167 6.315207 3.972632 47 H 5.435588 7.015761 8.903303 7.514029 5.114681 48 H 6.733537 8.114916 9.912837 8.025321 5.639174 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761352 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921064817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377325055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1470. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000161 -0.000003056 -0.000002130 2 9 -0.000000301 -0.000001462 -0.000000924 3 9 0.000002424 0.000002892 0.000001453 4 8 0.000000685 0.000000724 0.000000449 5 7 -0.000002213 0.000000800 0.000000961 6 7 -0.000002209 0.000001498 0.000001426 7 7 -0.000002663 0.000002186 0.000002283 8 7 0.000000328 -0.000000847 -0.000001024 9 7 -0.000000395 0.000001623 0.000001145 10 6 -0.000002487 0.000002245 0.000002383 11 6 -0.000002280 0.000001113 0.000001481 12 6 -0.000001367 -0.000000353 0.000000028 13 6 0.000000211 -0.000000012 -0.000000156 14 6 0.000000790 -0.000001229 -0.000001046 15 6 0.000002411 -0.000000989 -0.000001325 16 6 0.000000300 -0.000001584 -0.000001299 17 6 -0.000000665 -0.000002535 -0.000001749 18 6 -0.000000134 -0.000001573 -0.000000981 19 6 -0.000000256 0.000000997 0.000000882 20 6 -0.000000153 -0.000000867 -0.000000569 21 6 -0.000000983 -0.000001331 -0.000000593 22 6 -0.000000982 -0.000000703 -0.000000250 23 6 -0.000000301 0.000000441 0.000000343 24 6 0.000000511 0.000000891 0.000000537 25 6 0.000000679 0.000000217 0.000000046 26 6 0.000000771 0.000000257 -0.000000034 27 6 0.000001246 0.000001463 0.000000763 28 6 0.000001764 0.000001745 0.000001017 29 6 0.000001523 0.000001118 0.000000366 30 6 0.000000678 0.000000046 -0.000000162 31 6 0.000000436 -0.000000489 -0.000000168 32 1 -0.000002979 0.000002980 0.000002870 33 1 -0.000002061 0.000000893 0.000001160 34 1 0.000000617 0.000000474 0.000000184 35 1 0.000000465 -0.000001916 -0.000001453 36 1 -0.000000923 -0.000003316 -0.000002097 37 1 -0.000001650 -0.000002129 -0.000001114 38 1 -0.000001667 -0.000001038 -0.000000347 39 1 0.000001114 0.000001730 0.000000969 40 1 0.000001183 0.000000610 0.000000115 41 1 0.000001582 0.000002043 0.000000998 42 1 0.000001743 0.000001479 0.000000574 43 1 0.000000425 -0.000000523 -0.000000538 44 1 -0.000001759 -0.000000947 -0.000000263 45 1 -0.000001731 -0.000000681 -0.000000086 46 1 0.000002788 -0.000000308 -0.000000927 47 1 0.000002856 -0.000001788 -0.000001989 48 1 0.000002790 -0.000000789 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000059 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= -2.73D-12 DEPred=-9.02D-12 R= 3.03D-01 Trust test= 3.03D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.92968693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.333911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824364 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843465 5.978905 7 7 0 2.756051 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289740 11.927143 10 6 0 3.051713 11.639112 5.571744 11 6 0 1.512232 12.064741 4.232922 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515316 7.866029 5.789414 17 6 0 -2.201013 7.294496 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760525 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433760 10.050954 22 6 0 0.860687 5.874084 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938170 0.849588 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009146 11.663303 6.073733 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738607 7.100002 8.970171 37 1 0 -0.983345 6.870294 10.480069 38 1 0 0.701974 5.856553 11.966864 39 1 0 3.172401 4.956726 8.560379 40 1 0 1.461710 5.952118 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988511 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497204 2.810640 0.000000 6 N 5.873949 5.190202 6.102732 3.050004 1.348857 7 N 7.592642 5.337451 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066377 8.946687 10.038225 10 C 7.160598 5.850444 5.962849 3.965367 2.078519 11 C 6.566310 4.031936 4.998054 3.704674 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508574 12.173121 7.912798 9.039720 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017750 6.920562 22 C 6.077384 9.882377 11.564394 6.897502 7.821474 23 C 6.762400 10.152220 11.145253 6.701485 7.876091 24 C 6.290490 9.251951 9.856550 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422028 6.025526 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924688 6.600362 4.689058 3.120255 33 H 6.760045 3.424441 4.751303 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017334 6.769683 37 H 4.429222 8.663765 11.308062 6.518863 7.163505 38 H 6.780964 10.743018 12.603875 7.916831 8.661680 39 H 7.116277 9.699084 9.699568 5.747086 7.376951 40 H 4.908822 7.322818 7.945540 3.584584 5.552024 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128052 2.311026 6.100182 3.362675 2.074789 45 H 3.458521 3.834243 6.737502 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521828 4.385688 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019439 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178446 2.084132 12 C 2.423553 3.593246 3.340197 9.959937 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965166 2.304646 7.761420 7.254147 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085546 10.192707 6.473620 1.162818 8.901605 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380871 8.643395 3.723888 4.831690 7.550386 22 C 7.094438 9.343244 4.867315 3.508666 8.145973 23 C 7.033816 9.216213 5.076317 2.592560 7.976344 24 C 6.240081 8.360848 4.238349 3.511626 7.175095 25 C 5.423048 7.579022 2.857528 4.834713 6.499651 26 C 3.993686 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795040 6.524592 12.744363 5.455666 29 C 6.107723 5.300750 7.194158 13.836081 6.161888 30 C 5.873916 5.293138 6.667717 13.713280 6.122789 31 C 4.886869 4.789401 5.334115 12.496525 5.381605 32 H 2.099530 2.149402 6.262753 9.416436 1.081321 33 H 3.232165 2.148167 6.087735 12.132067 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928647 6.122773 36 H 6.794626 8.857536 3.347899 7.720116 8.104359 37 H 6.739604 8.973694 4.064447 5.637740 7.944494 38 H 7.913288 10.150575 5.828676 3.485938 8.936265 39 H 6.520280 8.504378 4.881304 3.491962 7.321256 40 H 5.048291 7.074809 2.508211 5.652096 6.090938 41 H 4.104040 4.282641 4.916497 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974900 43 H 6.678210 5.999568 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900292 4.124873 45 H 2.506530 4.195760 2.736966 9.142531 3.746151 46 H 5.570235 6.812839 2.964506 9.588497 6.541280 47 H 6.602706 7.828140 3.475377 10.541080 7.667525 48 H 6.034203 6.809735 4.161723 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349265 19 C 10.221012 8.882971 8.861727 8.894290 9.233793 20 C 7.277392 5.294033 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116556 7.394227 7.528693 7.325894 7.875908 23 C 9.111737 7.595103 7.563946 7.518566 7.907937 24 C 8.235284 6.768333 6.540720 6.572193 6.834910 25 C 7.275245 5.577288 5.290906 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505574 5.043330 4.345421 5.136835 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700143 37 H 8.499237 6.460300 6.755595 6.299393 7.056410 38 H 9.950476 8.249562 8.489067 8.260851 8.862815 39 H 8.485689 7.238743 6.889359 7.048739 7.169129 40 H 6.736973 5.109272 4.582956 4.582312 4.738368 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330247 6.088013 5.429666 6.191295 6.119748 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324444 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573833 11.418093 7.715333 32 H 6.709680 7.846618 6.941169 8.667677 6.993573 33 H 5.682926 7.575811 7.146218 11.145553 7.982347 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635980 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808032 6.071049 45 H 2.547179 3.860280 3.476801 8.050798 4.410024 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400638 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027324 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337207 30 C 10.268328 11.367646 11.388506 10.305495 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831768 32 H 7.742219 8.164416 7.888673 7.145763 6.668378 33 H 8.991495 9.939587 9.986763 9.087218 8.046033 34 H 5.048914 5.935818 5.782127 4.674049 3.489228 35 H 6.796926 8.063655 8.385673 7.525537 6.151839 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595516 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016476 8.170927 8.492103 7.731324 6.503120 45 H 5.328557 6.429561 6.742492 6.043621 4.859906 46 H 6.422600 7.400979 7.263573 6.095627 4.868595 47 H 6.813660 7.961508 8.092926 7.108693 5.797744 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260300 7.057599 7.125587 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274264 9.082172 10.454838 11.099897 10.456303 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666548 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506098 5.201000 5.216192 37 H 9.076262 8.204494 9.175982 5.577197 6.812330 38 H 10.968142 8.909811 10.780425 6.957710 8.937257 39 H 9.388500 7.201509 9.357881 4.970941 8.063243 40 H 7.082242 6.331625 7.461529 2.719892 5.603257 41 H 3.370755 5.081268 3.987893 3.169894 4.529553 42 H 3.392128 7.823608 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276036 5.403241 42 H 11.085201 12.184460 13.844613 11.523561 9.463381 43 H 9.702895 11.103598 13.066258 11.494733 9.198121 44 H 5.982640 7.017741 8.972891 8.257076 6.076027 45 H 4.760325 5.417560 7.242161 6.630677 4.570589 46 H 5.820738 6.868738 8.433148 6.315169 3.972598 47 H 5.435605 7.015762 8.903290 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563344 5.200210 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921692434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377952624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000315 -0.000003042 -0.000002103 2 9 -0.000000304 -0.000001438 -0.000001010 3 9 0.000002430 0.000002883 0.000001470 4 8 0.000000692 0.000000901 0.000000353 5 7 -0.000001707 0.000000647 0.000001015 6 7 -0.000002333 0.000001209 0.000001617 7 7 -0.000002746 0.000002281 0.000002188 8 7 0.000000395 -0.000000990 -0.000000612 9 7 -0.000000289 0.000001546 0.000001255 10 6 -0.000002873 0.000002241 0.000002202 11 6 -0.000002181 0.000001340 0.000001421 12 6 -0.000001327 -0.000000324 0.000000170 13 6 0.000000210 -0.000000200 -0.000000124 14 6 0.000000855 -0.000001191 -0.000001072 15 6 0.000002393 -0.000001014 -0.000001313 16 6 0.000000366 -0.000001642 -0.000001215 17 6 -0.000000467 -0.000002756 -0.000001813 18 6 -0.000000137 -0.000001442 -0.000001031 19 6 -0.000000348 0.000001111 0.000000782 20 6 -0.000000227 -0.000000827 -0.000000535 21 6 -0.000001015 -0.000001292 -0.000000733 22 6 -0.000001069 -0.000000679 -0.000000227 23 6 -0.000000239 0.000000388 0.000000355 24 6 0.000000573 0.000000862 0.000000513 25 6 0.000000512 0.000000275 0.000000037 26 6 0.000000607 0.000000394 0.000000125 27 6 0.000001470 0.000001405 0.000000630 28 6 0.000001765 0.000001848 0.000000757 29 6 0.000001356 0.000001156 0.000000510 30 6 0.000000759 0.000000001 -0.000000140 31 6 0.000000331 -0.000000259 -0.000000494 32 1 -0.000003005 0.000002929 0.000002846 33 1 -0.000002077 0.000000869 0.000001139 34 1 0.000000449 0.000000489 0.000000255 35 1 0.000000477 -0.000001879 -0.000001461 36 1 -0.000000905 -0.000003287 -0.000002159 37 1 -0.000001610 -0.000002154 -0.000001147 38 1 -0.000001668 -0.000001041 -0.000000324 39 1 0.000001129 0.000001743 0.000000958 40 1 0.000001199 0.000000614 0.000000147 41 1 0.000001660 0.000001942 0.000001035 42 1 0.000001747 0.000001449 0.000000633 43 1 0.000000524 -0.000000582 -0.000000497 44 1 -0.000001775 -0.000000981 -0.000000249 45 1 -0.000001715 -0.000000667 -0.000000026 46 1 0.000002816 -0.000000310 -0.000000900 47 1 0.000002842 -0.000001772 -0.000001976 48 1 0.000002774 -0.000000753 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001412 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 0.000000049 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= 2.32D-11 DEPred=-9.33D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.63927799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.358903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691882 2 9 0 -2.042497 10.785558 2.824374 3 9 0 2.437554 9.519137 0.032418 4 8 0 1.047522 8.397416 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078648 10.843443 5.978890 7 7 0 2.756056 12.416618 4.498230 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289776 11.927159 10 6 0 3.051729 11.639094 5.571726 11 6 0 1.512234 12.064737 4.232925 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020133 4.760552 11.221766 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086658 6.433755 10.050954 22 6 0 0.860680 5.874089 10.893470 23 6 0 2.039616 5.337499 10.355806 24 6 0 2.257464 5.370844 8.971708 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782143 10.938185 0.849597 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009168 11.663279 6.073705 33 1 0 0.888004 12.447578 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099964 8.970158 37 1 0 -0.983361 6.870279 10.480064 38 1 0 0.701963 5.856555 11.966867 39 1 0 3.172415 4.956757 8.560392 40 1 0 1.461720 5.952132 7.064905 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507700 10.988529 -0.889978 43 1 0 -1.569449 11.556203 0.430763 44 1 0 -0.968703 11.062311 4.851992 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257152 6.472971 3.592357 48 1 0 -1.339875 7.401355 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497197 2.810641 0.000000 6 N 5.873978 5.190199 6.102714 3.050000 1.348857 7 N 7.592664 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624358 13.066383 8.946687 10.038202 10 C 7.160625 5.850437 5.962831 3.965369 2.078518 11 C 6.566328 4.031926 4.998054 3.704683 1.346617 12 C 4.052660 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850754 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039699 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782499 6.017755 6.920561 22 C 6.077383 9.882372 11.564401 6.897505 7.821467 23 C 6.762400 10.152214 11.145259 6.701485 7.876075 24 C 6.290490 9.251946 9.856555 5.552313 7.035951 25 C 4.973135 7.936502 8.936845 4.422025 6.025509 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942153 6.924680 6.600337 4.689058 3.120254 33 H 6.760057 3.424429 4.751316 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663762 11.308069 6.518870 7.163512 38 H 6.780963 10.743012 12.603882 7.916836 8.661676 39 H 7.116278 9.699079 9.699571 5.747080 7.376922 40 H 4.908823 7.322816 7.945542 3.584577 5.552002 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128067 2.311030 6.100185 3.362675 2.074789 45 H 3.458548 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521808 4.385690 6.632688 3.925127 5.936079 48 H 4.644692 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019414 11.061528 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746161 0.000000 11 C 2.204717 1.319584 5.592609 11.178427 2.084132 12 C 2.423553 3.593246 3.340187 9.959914 3.460159 13 C 3.273616 4.331232 2.941162 9.944813 4.230186 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820098 3.160438 10.332965 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933971 7.965187 2.304645 7.761420 7.254173 18 C 5.140750 7.267128 1.375900 6.858050 6.437799 19 C 8.085524 10.192693 6.473621 1.162818 8.901588 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643402 3.723888 4.831690 7.550398 22 C 7.094437 9.343245 4.867315 3.508665 8.145977 23 C 7.033800 9.216203 5.076317 2.592560 7.976333 24 C 6.240054 8.360833 4.238350 3.511626 7.175074 25 C 5.423028 7.579012 2.857529 4.834713 6.499637 26 C 3.993677 4.247011 4.401534 11.272722 4.574373 27 C 4.330989 4.251174 5.169165 11.432373 4.625694 28 C 5.405795 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293122 6.667718 13.713276 6.122773 31 C 4.886861 4.789390 5.334115 12.496520 5.381593 32 H 2.099530 2.149401 6.262755 9.416416 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170844 4.892416 1.907554 8.095984 4.262599 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794658 8.857561 3.347899 7.720115 8.104391 37 H 6.739622 8.973709 4.064446 5.637740 7.944516 38 H 7.913292 10.150579 5.828675 3.485938 8.936273 39 H 6.520242 8.504354 4.881305 3.491963 7.321223 40 H 5.048262 7.074793 2.508213 5.652096 6.090915 41 H 4.104026 4.282644 4.916500 10.620904 4.393504 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678199 5.999550 7.427547 14.627644 6.913151 44 H 3.256402 3.979086 4.063084 10.900265 4.124872 45 H 2.506532 4.195760 2.736954 9.142502 3.746152 46 H 5.570232 6.812843 2.964518 9.588522 6.541281 47 H 6.602706 7.828141 3.475387 10.541103 7.667525 48 H 6.034199 6.809734 4.161731 11.278819 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220996 8.882950 8.861722 8.894292 9.233810 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116552 7.394215 7.528692 7.325895 7.875919 23 C 9.111725 7.595084 7.563942 7.518568 7.907952 24 C 8.235268 6.768312 6.540714 6.572196 6.834929 25 C 7.275234 5.577270 5.290902 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642688 1.921560 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499244 6.460298 6.755596 6.299391 7.056413 38 H 9.950473 8.249552 8.489066 8.260851 8.862824 39 H 8.485667 7.238718 6.889352 7.048743 7.169151 40 H 6.736957 5.109252 4.582949 4.582316 4.738389 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846648 6.941184 8.667661 6.993580 33 H 5.682927 7.575820 7.146218 11.145538 7.982342 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808006 6.071035 45 H 2.547184 3.860296 3.476798 8.050770 4.410010 46 H 2.756531 4.804554 4.176143 8.526390 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598737 48 H 3.435112 5.728534 5.400643 10.196890 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537851 9.292107 8.082243 7.010789 28 C 10.027329 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911246 10.036674 10.119138 9.086594 7.831766 32 H 7.742235 8.164425 7.888664 7.145742 6.668364 33 H 8.991491 9.939579 9.986750 9.087204 8.046022 34 H 5.048918 5.935821 5.782127 4.674046 3.489225 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595521 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964482 44 H 7.016462 8.170909 8.492080 7.731300 6.503100 45 H 5.328546 6.429544 6.742467 6.043592 4.859881 46 H 6.422612 7.400995 7.263594 6.095652 4.868617 47 H 6.813667 7.961519 8.092945 7.108717 5.797765 48 H 7.822463 8.915000 8.895403 7.770294 6.493773 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547443 5.460619 6.260278 7.057576 7.125568 33 H 3.000167 3.427936 3.797850 3.820752 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274265 9.082177 10.454843 11.099899 10.456302 38 H 9.984005 10.556228 11.941825 12.773665 12.313376 39 H 8.093599 8.125629 9.411448 10.547158 10.529595 40 H 5.852828 6.089155 7.434671 8.441326 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645571 8.506109 5.201007 5.216192 37 H 9.076261 8.204522 9.175982 5.577203 6.812325 38 H 10.968140 8.909826 10.780418 6.957714 8.937253 39 H 9.388497 7.201472 9.357864 4.970935 8.063245 40 H 7.082240 6.331600 7.461518 2.719884 5.603261 41 H 3.370755 5.081254 3.987908 3.169896 4.529554 42 H 3.392128 7.823582 4.583125 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554314 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593532 3.805503 2.543554 3.046175 46 H 4.263643 7.273944 6.122480 2.643127 3.063190 47 H 4.440394 8.506652 6.753647 3.897126 2.522329 48 H 3.087822 7.768076 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276036 5.403240 42 H 11.085206 12.184462 13.844615 11.523562 9.463382 43 H 9.702901 11.103596 13.066254 11.494731 9.198121 44 H 5.982648 7.017731 8.972874 8.257050 6.076007 45 H 4.760344 5.417557 7.242146 6.630644 4.570561 46 H 5.820733 6.868745 8.433162 6.315197 3.972623 47 H 5.435593 7.015762 8.903300 7.514019 5.114672 48 H 6.733540 8.114916 9.912834 8.025313 5.639167 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921424324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377684519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000022 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2027 990. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000210 -0.000003043 -0.000002119 2 9 -0.000000298 -0.000001463 -0.000000921 3 9 0.000002417 0.000002891 0.000001467 4 8 0.000000716 0.000000731 0.000000437 5 7 -0.000002171 0.000000751 0.000000965 6 7 -0.000002209 0.000001490 0.000001441 7 7 -0.000002670 0.000002184 0.000002289 8 7 0.000000364 -0.000000876 -0.000000919 9 7 -0.000000350 0.000001592 0.000001188 10 6 -0.000002506 0.000002252 0.000002374 11 6 -0.000002258 0.000001159 0.000001470 12 6 -0.000001379 -0.000000332 0.000000037 13 6 0.000000187 -0.000000066 -0.000000132 14 6 0.000000821 -0.000001212 -0.000001070 15 6 0.000002407 -0.000000995 -0.000001323 16 6 0.000000316 -0.000001603 -0.000001270 17 6 -0.000000608 -0.000002568 -0.000001765 18 6 -0.000000147 -0.000001550 -0.000001016 19 6 -0.000000449 0.000001121 0.000000711 20 6 -0.000000162 -0.000000863 -0.000000570 21 6 -0.000000973 -0.000001328 -0.000000586 22 6 -0.000000886 -0.000000746 -0.000000292 23 6 -0.000000230 0.000000397 0.000000398 24 6 0.000000502 0.000000883 0.000000660 25 6 0.000000675 0.000000208 0.000000049 26 6 0.000000703 0.000000274 0.000000012 27 6 0.000001317 0.000001444 0.000000728 28 6 0.000001752 0.000001781 0.000000948 29 6 0.000001488 0.000001125 0.000000404 30 6 0.000000722 0.000000028 -0.000000169 31 6 0.000000389 -0.000000434 -0.000000247 32 1 -0.000002986 0.000002976 0.000002865 33 1 -0.000002067 0.000000885 0.000001149 34 1 0.000000599 0.000000466 0.000000196 35 1 0.000000450 -0.000001893 -0.000001462 36 1 -0.000000913 -0.000003308 -0.000002114 37 1 -0.000001646 -0.000002128 -0.000001130 38 1 -0.000001679 -0.000001030 -0.000000373 39 1 0.000001085 0.000001743 0.000000958 40 1 0.000001176 0.000000614 0.000000123 41 1 0.000001602 0.000002020 0.000001011 42 1 0.000001742 0.000001467 0.000000597 43 1 0.000000445 -0.000000540 -0.000000528 44 1 -0.000001783 -0.000000938 -0.000000269 45 1 -0.000001729 -0.000000688 -0.000000075 46 1 0.000002797 -0.000000309 -0.000000920 47 1 0.000002850 -0.000001789 -0.000001985 48 1 0.000002790 -0.000000780 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000052 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= 1.36D-12 DEPred=-5.36D-12 R=-2.55D-01 Trust test=-2.55D-01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.36365381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.233634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972918 6.691895 2 9 0 -2.042504 10.785543 2.824361 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088602 11.135388 5.110542 6 7 0 2.078623 10.843471 5.978908 7 7 0 2.756048 12.416628 4.498238 8 7 0 -0.525810 7.362372 6.471547 9 7 0 3.815698 4.289730 11.927139 10 6 0 3.051708 11.639118 5.571747 11 6 0 1.512230 12.064741 4.232920 12 6 0 -0.149034 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294505 8.052839 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760517 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433763 10.050955 22 6 0 0.860690 5.874084 10.893466 23 6 0 2.039614 5.337477 10.355796 24 6 0 2.257453 5.370815 8.971696 25 6 0 1.301093 5.929636 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938167 0.849585 31 6 0 -0.919450 10.450133 2.139852 32 1 0 4.009140 11.663312 6.073739 33 1 0 0.888010 12.447572 3.438004 34 1 0 0.883796 7.976154 5.342368 35 1 0 -2.247597 8.940680 4.114300 36 1 0 -2.738603 7.100014 8.970175 37 1 0 -0.983340 6.870300 10.480071 38 1 0 0.701979 5.856555 11.966864 39 1 0 3.172396 4.956715 8.560376 40 1 0 1.461706 5.952111 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988508 -0.889986 43 1 0 -1.569455 11.556177 0.430746 44 1 0 -0.968715 11.062318 4.851975 45 1 0 -0.299209 10.072565 6.164122 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257134 6.472961 3.592364 48 1 0 -1.339858 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402615 3.892665 5.497203 2.810639 0.000000 6 N 5.873941 5.190204 6.102734 3.050005 1.348857 7 N 7.592635 5.337453 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624368 13.066375 8.946687 10.038231 10 C 7.160590 5.850446 5.962851 3.965368 2.078519 11 C 6.566304 4.031938 4.998051 3.704672 1.346617 12 C 4.052635 3.011240 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850731 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508576 12.173119 7.912797 9.039725 20 C 3.981366 7.578753 9.445941 4.705141 5.949940 21 C 4.703011 8.659505 10.782491 6.017748 6.920561 22 C 6.077384 9.882379 11.564392 6.897500 7.821475 23 C 6.762400 10.152223 11.145251 6.701485 7.876096 24 C 6.290489 9.251953 9.856550 5.552317 7.035981 25 C 4.973135 7.936507 8.936842 4.422029 6.025532 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942115 6.924690 6.600365 4.689059 3.120255 33 H 6.760040 3.424443 4.751297 4.184283 2.135286 34 H 4.108079 4.774543 5.743734 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017332 6.769676 37 H 4.429222 8.663766 11.308060 6.518860 7.163502 38 H 6.780965 10.743019 12.603872 7.916829 8.661680 39 H 7.116277 9.699087 9.699568 5.747088 7.376961 40 H 4.908821 7.322820 7.945541 3.584588 5.552033 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128046 2.311027 6.100181 3.362675 2.074790 45 H 3.458513 3.834243 6.737501 2.732535 2.040991 46 H 4.225579 4.648896 5.545413 2.588090 5.124800 47 H 3.521834 4.385687 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341139 0.000000 9 N 9.019446 11.061550 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746188 0.000000 11 C 2.204717 1.319584 5.592614 11.178451 2.084132 12 C 2.423553 3.593246 3.340200 9.959942 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160427 10.332941 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933938 7.965160 2.304646 7.761420 7.254140 18 C 5.140738 7.267117 1.375900 6.858049 6.437785 19 C 8.085552 10.192712 6.473620 1.162818 8.901611 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643394 3.723888 4.831690 7.550384 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033822 9.216217 5.076317 2.592560 7.976349 24 C 6.240090 8.360855 4.238349 3.511625 7.175104 25 C 5.423056 7.579027 2.857528 4.834712 6.499658 26 C 3.993688 4.247016 4.401535 11.272725 4.574384 27 C 4.331005 4.251177 5.169163 11.432371 4.625708 28 C 5.405814 4.795040 6.524592 12.744361 5.455668 29 C 6.107725 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713280 6.122792 31 C 4.886871 4.789403 5.334116 12.496526 5.381607 32 H 2.099530 2.149402 6.262755 9.416444 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170852 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794617 8.857528 3.347899 7.720115 8.104350 37 H 6.739598 8.973689 4.064448 5.637740 7.944487 38 H 7.913286 10.150573 5.828676 3.485938 8.936262 39 H 6.520293 8.504388 4.881303 3.491962 7.321269 40 H 5.048303 7.074817 2.508210 5.652096 6.090948 41 H 4.104041 4.282639 4.916497 10.620898 4.393514 42 H 7.047733 6.010620 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427548 14.627651 6.913170 44 H 3.256401 3.979089 4.063099 10.900298 4.124873 45 H 2.506529 4.195760 2.736970 9.142538 3.746151 46 H 5.570236 6.812839 2.964503 9.588491 6.541281 47 H 6.602707 7.828140 3.475374 10.541074 7.667525 48 H 6.034204 6.809735 4.161721 11.278794 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730086 4.783748 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221017 8.882976 8.861728 8.894289 9.233788 20 C 7.277393 5.294035 5.231030 4.918119 5.468129 21 C 8.253112 6.317521 6.466842 6.131351 6.768044 22 C 9.116557 7.394229 7.528693 7.325894 7.875906 23 C 9.111742 7.595107 7.563947 7.518565 7.907933 24 C 8.235290 6.768339 6.540722 6.572193 6.834906 25 C 7.275250 5.577293 5.290908 5.211967 5.527396 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072155 5.684335 5.842791 4.953398 5.700146 37 H 8.499234 6.460299 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489066 8.260851 8.862813 39 H 8.485698 7.238751 6.889362 7.048738 7.169123 40 H 6.736979 5.109279 4.582959 4.582311 4.738363 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934668 12.657110 9.049310 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709679 7.846610 6.941166 8.667683 6.993573 33 H 5.682925 7.575808 7.146217 11.145557 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268976 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848982 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095145 4.964204 9.808037 6.071052 45 H 2.547178 3.860275 3.476802 8.050804 4.410028 46 H 2.756530 4.804559 4.176135 8.526360 5.058089 47 H 2.705174 4.535848 4.423699 9.433423 5.598724 48 H 3.435112 5.728540 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640946 9.537845 9.292104 8.082242 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742215 8.164415 7.888678 7.145773 6.668385 33 H 8.991495 9.939588 9.986766 9.087223 8.046037 34 H 5.048912 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334654 6.366736 42 H 11.866050 12.850357 12.678664 11.483592 10.378625 43 H 10.999376 12.151555 12.255783 11.218367 9.964484 44 H 7.016478 8.170931 8.492108 7.731331 6.503126 45 H 5.328558 6.429565 6.742498 6.043629 4.859913 46 H 6.422598 7.400975 7.263568 6.095621 4.868590 47 H 6.813659 7.961505 8.092921 7.108687 5.797739 48 H 7.822454 8.914987 8.895383 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260303 7.057602 7.125590 33 H 3.000160 3.427920 3.797836 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454837 11.099896 10.456303 38 H 9.984004 10.556221 11.941819 12.773663 12.313378 39 H 8.093604 8.125631 9.411447 10.547159 10.529599 40 H 5.852832 6.089157 7.434671 8.441326 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012121 5.443940 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645523 8.506093 5.200998 5.216192 37 H 9.076262 8.204485 9.175981 5.577194 6.812331 38 H 10.968143 8.909807 10.780425 6.957708 8.937258 39 H 9.388502 7.201524 9.357888 4.970943 8.063243 40 H 7.082243 6.331636 7.461534 2.719896 5.603257 41 H 3.370755 5.081270 3.987887 3.169894 4.529554 42 H 3.392128 7.823611 4.583121 6.932386 6.068621 43 H 2.137027 7.935714 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046170 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012457 7.276037 5.403243 42 H 11.085200 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103598 13.066259 11.494735 9.198122 44 H 5.982636 7.017741 8.972894 8.257084 6.076034 45 H 4.760319 5.417559 7.242163 6.630686 4.570597 46 H 5.820740 6.868737 8.433144 6.315162 3.972591 47 H 5.435610 7.015763 8.903289 7.513983 5.114640 48 H 6.733549 8.114913 9.912823 8.025285 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465203 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922039546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378299707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2339 1310. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000350 -0.000003041 -0.000002108 2 9 -0.000000343 -0.000001424 -0.000000985 3 9 0.000002417 0.000002887 0.000001475 4 8 0.000000674 0.000000876 0.000000375 5 7 -0.000001785 0.000000606 0.000001014 6 7 -0.000002307 0.000001227 0.000001609 7 7 -0.000002689 0.000002263 0.000002246 8 7 0.000000356 -0.000000977 -0.000000581 9 7 -0.000000289 0.000001543 0.000001255 10 6 -0.000002838 0.000002275 0.000002170 11 6 -0.000002195 0.000001352 0.000001417 12 6 -0.000001386 -0.000000322 0.000000172 13 6 0.000000249 -0.000000159 -0.000000127 14 6 0.000000873 -0.000001203 -0.000001080 15 6 0.000002419 -0.000001029 -0.000001318 16 6 0.000000416 -0.000001646 -0.000001216 17 6 -0.000000430 -0.000002774 -0.000001788 18 6 -0.000000130 -0.000001439 -0.000001062 19 6 -0.000000238 0.000001048 0.000000879 20 6 -0.000000216 -0.000000837 -0.000000561 21 6 -0.000001030 -0.000001275 -0.000000766 22 6 -0.000001148 -0.000000643 -0.000000186 23 6 -0.000000262 0.000000403 0.000000361 24 6 0.000000561 0.000000883 0.000000384 25 6 0.000000458 0.000000295 0.000000025 26 6 0.000000665 0.000000358 0.000000105 27 6 0.000001442 0.000001421 0.000000632 28 6 0.000001740 0.000001844 0.000000794 29 6 0.000001413 0.000001129 0.000000497 30 6 0.000000768 0.000000018 -0.000000186 31 6 0.000000371 -0.000000306 -0.000000443 32 1 -0.000003021 0.000002925 0.000002838 33 1 -0.000002083 0.000000869 0.000001135 34 1 0.000000463 0.000000505 0.000000224 35 1 0.000000460 -0.000001868 -0.000001461 36 1 -0.000000908 -0.000003291 -0.000002161 37 1 -0.000001609 -0.000002155 -0.000001144 38 1 -0.000001665 -0.000001045 -0.000000305 39 1 0.000001159 0.000001731 0.000000958 40 1 0.000001202 0.000000613 0.000000171 41 1 0.000001633 0.000001957 0.000001023 42 1 0.000001741 0.000001453 0.000000633 43 1 0.000000499 -0.000000563 -0.000000505 44 1 -0.000001751 -0.000000989 -0.000000239 45 1 -0.000001705 -0.000000660 -0.000000045 46 1 0.000002802 -0.000000299 -0.000000902 47 1 0.000002827 -0.000001781 -0.000001973 48 1 0.000002772 -0.000000753 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001412 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 0.000000049 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= -2.59D-11 DEPred=-8.23D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.90510159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.224064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843445 5.978891 7 7 0 2.756056 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927158 10 6 0 3.051728 11.639096 5.571727 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086657 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257462 5.370841 8.971707 25 6 0 1.301099 5.929651 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663281 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983358 6.870282 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172413 4.956752 8.560391 40 1 0 1.461719 5.952129 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497197 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592662 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066383 8.946687 10.038204 10 C 7.160623 5.850438 5.962832 3.965370 2.078518 11 C 6.566326 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035954 25 C 4.973135 7.936503 8.936846 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942150 6.924681 6.600338 4.689058 3.120254 33 H 6.760055 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769702 37 H 4.429220 8.663762 11.308068 6.518868 7.163510 38 H 6.780963 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699571 5.747081 7.376926 40 H 4.908822 7.322817 7.945543 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341138 0.000000 9 N 9.019416 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694832 6.820099 3.160438 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928016 17 C 5.933969 7.965185 2.304645 7.761420 7.254171 18 C 5.140749 7.267127 1.375899 6.858050 6.437798 19 C 8.085526 10.192695 6.473621 1.162818 8.901590 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380877 8.643401 3.723888 4.831690 7.550396 22 C 7.094436 9.343245 4.867315 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240058 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579014 2.857529 4.834713 6.499639 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873905 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087731 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794655 8.857559 3.347899 7.720114 8.104389 37 H 6.739619 8.973706 4.064446 5.637740 7.944512 38 H 7.913290 10.150578 5.828675 3.485938 8.936272 39 H 6.520247 8.504358 4.881305 3.491963 7.321228 40 H 5.048267 7.074797 2.508213 5.652096 6.090919 41 H 4.104027 4.282644 4.916500 10.620904 4.393504 42 H 7.047715 6.010603 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256402 3.979086 4.063085 10.900267 4.124872 45 H 2.506531 4.195760 2.736955 9.142504 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541281 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730099 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277390 5.294024 5.231029 4.918120 5.468141 21 C 8.253112 6.317513 6.466842 6.131351 6.768053 22 C 9.116551 7.394215 7.528692 7.325895 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907952 24 C 8.235270 6.768314 6.540715 6.572196 6.834928 25 C 7.275236 5.577272 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505567 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700137 37 H 8.499242 6.460297 6.755596 6.299391 7.056413 38 H 9.950473 8.249552 8.489066 8.260851 8.862823 39 H 8.485671 7.238721 6.889353 7.048743 7.169149 40 H 6.736961 5.109255 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709688 7.846645 6.941183 8.667663 6.993579 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375472 5.095153 4.964196 9.808008 6.071036 45 H 2.547183 3.860294 3.476799 8.050772 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922808 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164424 7.888665 7.145745 6.668366 33 H 8.991490 9.939579 9.986751 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016462 8.170910 8.492082 7.731303 6.503103 45 H 5.328546 6.429545 6.742469 6.043595 4.859884 46 H 6.422612 7.400994 7.263593 6.095650 4.868616 47 H 6.813667 7.961519 8.092943 7.108715 5.797763 48 H 7.822462 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797849 3.820751 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125631 9.411448 10.547159 10.529596 40 H 5.852829 6.089156 7.434672 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645567 8.506108 5.201006 5.216192 37 H 9.076261 8.204519 9.175980 5.577202 6.812324 38 H 10.968139 8.909824 10.780417 6.957713 8.937253 39 H 9.388498 7.201478 9.357867 4.970936 8.063245 40 H 7.082242 6.331605 7.461520 2.719886 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823584 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780796 5.160711 2.713971 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463383 43 H 9.702901 11.103596 13.066254 11.494732 9.198122 44 H 5.982647 7.017730 8.972874 8.257053 6.076010 45 H 4.760342 5.417556 7.242147 6.630647 4.570565 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435594 7.015762 8.903299 7.514016 5.114670 48 H 6.733541 8.114916 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921318637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377578842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3269 2986. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000130 -0.000003059 -0.000002135 2 9 -0.000000283 -0.000001466 -0.000000937 3 9 0.000002445 0.000002884 0.000001443 4 8 0.000000694 0.000000733 0.000000442 5 7 -0.000002152 0.000000796 0.000000946 6 7 -0.000002240 0.000001484 0.000001431 7 7 -0.000002654 0.000002202 0.000002271 8 7 0.000000364 -0.000000833 -0.000001058 9 7 -0.000000422 0.000001636 0.000001122 10 6 -0.000002494 0.000002245 0.000002385 11 6 -0.000002320 0.000001108 0.000001485 12 6 -0.000001381 -0.000000333 0.000000038 13 6 0.000000187 -0.000000023 -0.000000159 14 6 0.000000795 -0.000001218 -0.000001026 15 6 0.000002406 -0.000000989 -0.000001326 16 6 0.000000258 -0.000001585 -0.000001298 17 6 -0.000000687 -0.000002539 -0.000001769 18 6 -0.000000168 -0.000001574 -0.000000929 19 6 -0.000000167 0.000000949 0.000000959 20 6 -0.000000157 -0.000000864 -0.000000572 21 6 -0.000000992 -0.000001322 -0.000000566 22 6 -0.000001001 -0.000000695 -0.000000248 23 6 -0.000000339 0.000000462 0.000000314 24 6 0.000000522 0.000000887 0.000000525 25 6 0.000000686 0.000000208 0.000000029 26 6 0.000000732 0.000000275 -0.000000018 27 6 0.000001257 0.000001457 0.000000766 28 6 0.000001752 0.000001763 0.000000988 29 6 0.000001494 0.000001129 0.000000376 30 6 0.000000680 0.000000036 -0.000000141 31 6 0.000000427 -0.000000468 -0.000000204 32 1 -0.000002971 0.000002978 0.000002874 33 1 -0.000002054 0.000000889 0.000001158 34 1 0.000000614 0.000000467 0.000000195 35 1 0.000000475 -0.000001917 -0.000001456 36 1 -0.000000915 -0.000003317 -0.000002095 37 1 -0.000001652 -0.000002124 -0.000001123 38 1 -0.000001665 -0.000001038 -0.000000337 39 1 0.000001125 0.000001724 0.000000965 40 1 0.000001181 0.000000614 0.000000098 41 1 0.000001605 0.000002026 0.000001003 42 1 0.000001743 0.000001475 0.000000582 43 1 0.000000442 -0.000000535 -0.000000532 44 1 -0.000001754 -0.000000953 -0.000000257 45 1 -0.000001727 -0.000000685 -0.000000086 46 1 0.000002793 -0.000000312 -0.000000925 47 1 0.000002857 -0.000001788 -0.000001989 48 1 0.000002789 -0.000000788 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001411 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 0.000000057 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= -1.59D-11 DEPred=-7.22D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.70861049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.705576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972921 6.691896 2 9 0 -2.042505 10.785541 2.824360 3 9 0 2.437565 9.519136 0.032426 4 8 0 1.047526 8.397433 4.476823 5 7 0 1.088601 11.135390 5.110542 6 7 0 2.078621 10.843474 5.978909 7 7 0 2.756047 12.416630 4.498238 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815697 4.289726 11.927137 10 6 0 3.051706 11.639121 5.571748 11 6 0 1.512229 12.064742 4.232919 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515315 7.866031 5.789415 17 6 0 -2.201010 7.294508 8.052840 18 6 0 -0.885712 7.039723 7.759750 19 6 0 3.020127 4.760514 11.221749 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086644 6.433764 10.050955 22 6 0 0.860691 5.874085 10.893466 23 6 0 2.039614 5.337474 10.355795 24 6 0 2.257452 5.370812 8.971695 25 6 0 1.301092 5.929634 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829053 0.722529 29 6 0 0.361942 10.624942 0.121472 30 6 0 -0.782145 10.938165 0.849585 31 6 0 -0.919450 10.450132 2.139851 32 1 0 4.009138 11.663315 6.073741 33 1 0 0.888010 12.447572 3.438002 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100018 8.970177 37 1 0 -0.983337 6.870303 10.480071 38 1 0 0.701981 5.856557 11.966864 39 1 0 3.172394 4.956709 8.560374 40 1 0 1.461704 5.952108 7.064896 41 1 0 1.964096 8.734180 2.460255 42 1 0 0.507703 10.988507 -0.889987 43 1 0 -1.569455 11.556175 0.430745 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072567 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339856 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402613 3.892666 5.497203 2.810639 0.000000 6 N 5.873938 5.190204 6.102735 3.050006 1.348857 7 N 7.592632 5.337454 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323693 9 N 9.347558 12.624370 13.066375 8.946688 10.038234 10 C 7.160587 5.850447 5.962852 3.965368 2.078519 11 C 6.566301 4.031938 4.998050 3.704672 1.346617 12 C 4.052632 3.011240 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745306 3.807807 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288835 9.528505 4.955535 5.850729 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508577 12.173119 7.912798 9.039728 20 C 3.981366 7.578754 9.445940 4.705141 5.949941 21 C 4.703011 8.659506 10.782490 6.017748 6.920561 22 C 6.077384 9.882380 11.564391 6.897500 7.821476 23 C 6.762400 10.152224 11.145251 6.701485 7.876099 24 C 6.290489 9.251954 9.856550 5.552318 7.035984 25 C 4.973134 7.936508 8.936842 4.422030 6.025535 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942112 6.924690 6.600366 4.689059 3.120255 33 H 6.760038 3.424444 4.751296 4.184283 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853262 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199910 10.607932 6.017331 6.769674 37 H 4.429223 8.663766 11.308059 6.518859 7.163500 38 H 6.780965 10.743020 12.603871 7.916828 8.661680 39 H 7.116277 9.699088 9.699568 5.747089 7.376966 40 H 4.908821 7.322821 7.945542 3.584589 5.552037 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353746 2.558719 4.512693 5.761683 5.398409 44 H 4.128044 2.311027 6.100181 3.362675 2.074790 45 H 3.458510 3.834243 6.737501 2.732535 2.040991 46 H 4.225581 4.648896 5.545414 2.588090 5.124800 47 H 3.521836 4.385687 6.632687 3.925127 5.936079 48 H 4.644708 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375366 6.341139 0.000000 9 N 9.019450 11.061554 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746192 0.000000 11 C 2.204717 1.319584 5.592615 11.178454 2.084132 12 C 2.423553 3.593246 3.340201 9.959945 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670916 6.373352 1.303110 8.881513 5.928007 17 C 5.933936 7.965158 2.304646 7.761421 7.254137 18 C 5.140738 7.267117 1.375900 6.858050 6.437785 19 C 8.085556 10.192715 6.473620 1.162818 8.901615 20 C 5.499940 7.730938 2.454549 5.391183 6.706131 21 C 6.380868 8.643393 3.723888 4.831690 7.550383 22 C 7.094439 9.343244 4.867315 3.508665 8.145973 23 C 7.033825 9.216219 5.076317 2.592560 7.976352 24 C 6.240095 8.360859 4.238349 3.511626 7.175108 25 C 5.423060 7.579030 2.857528 4.834713 6.499661 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405814 4.795040 6.524592 12.744361 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873918 5.293140 6.667718 13.713281 6.122793 31 C 4.886872 4.789403 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262756 9.416448 1.081321 33 H 3.232165 2.148167 6.087736 12.132074 3.144527 34 H 3.170853 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794614 8.857525 3.347900 7.720116 8.104347 37 H 6.739595 8.973687 4.064448 5.637740 7.944484 38 H 7.913286 10.150572 5.828676 3.485938 8.936261 39 H 6.520299 8.504394 4.881304 3.491962 7.321276 40 H 5.048308 7.074821 2.508210 5.652096 6.090954 41 H 4.104042 4.282639 4.916497 10.620898 4.393515 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627652 6.913171 44 H 3.256400 3.979089 4.063100 10.900301 4.124873 45 H 2.506529 4.195760 2.736971 9.142541 3.746150 46 H 5.570236 6.812839 2.964501 9.588488 6.541281 47 H 6.602707 7.828140 3.475373 10.541072 7.667525 48 H 6.034205 6.809736 4.161720 11.278792 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150879 4.730084 4.783747 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349264 19 C 10.221020 8.882978 8.861729 8.894289 9.233786 20 C 7.277394 5.294036 5.231031 4.918118 5.468128 21 C 8.253112 6.317522 6.466842 6.131351 6.768044 22 C 9.116558 7.394230 7.528694 7.325893 7.875905 23 C 9.111744 7.595110 7.563948 7.518565 7.907931 24 C 8.235293 6.768342 6.540723 6.572192 6.834904 25 C 7.275253 5.577296 5.290909 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072153 5.684333 5.842790 4.953398 5.700147 37 H 8.499233 6.460298 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489066 8.260851 8.862812 39 H 8.485703 7.238755 6.889364 7.048738 7.169120 40 H 6.736983 5.109283 4.582960 4.582310 4.738360 41 H 3.799890 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693796 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934668 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846607 6.941166 8.667687 6.993574 33 H 5.682925 7.575807 7.146217 11.145560 7.982349 34 H 2.442890 4.162611 3.138757 7.033589 3.729521 35 H 2.120641 4.268976 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506569 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095144 4.964204 9.808040 6.071054 45 H 2.547178 3.860273 3.476802 8.050807 4.410029 46 H 2.756530 4.804560 4.176134 8.526358 5.058087 47 H 2.705174 4.535849 4.423699 9.433421 5.598722 48 H 3.435112 5.728541 5.400637 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010789 28 C 10.027322 10.922802 10.652759 9.422821 8.377760 29 C 10.787115 11.783686 11.641017 10.465434 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831770 32 H 7.742213 8.164414 7.888680 7.145778 6.668389 33 H 8.991495 9.939589 9.986768 9.087225 8.046039 34 H 5.048912 5.935816 5.782127 4.674051 3.489231 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261087 5.278053 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973110 8.595514 7.334655 6.366736 42 H 11.866050 12.850357 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255784 11.218367 9.964484 44 H 7.016479 8.170932 8.492110 7.731333 6.503128 45 H 5.328559 6.429566 6.742501 6.043632 4.859916 46 H 6.422597 7.400974 7.263566 6.095619 4.868587 47 H 6.813658 7.961504 8.092919 7.108684 5.797736 48 H 7.822454 8.914986 8.895382 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260304 7.057603 7.125591 33 H 3.000160 3.427919 3.797835 3.820746 3.430398 34 H 3.193588 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295801 9.591878 10.016888 9.192557 37 H 8.274262 9.082169 10.454836 11.099895 10.456302 38 H 9.984003 10.556220 11.941818 12.773662 12.313378 39 H 8.093605 8.125632 9.411448 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883201 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645520 8.506092 5.200998 5.216192 37 H 9.076261 8.204482 9.175980 5.577193 6.812331 38 H 10.968143 8.909805 10.780426 6.957707 8.937258 39 H 9.388503 7.201531 9.357892 4.970944 8.063243 40 H 7.082244 6.331643 7.461537 2.719898 5.603257 41 H 3.370755 5.081271 3.987886 3.169894 4.529554 42 H 3.392128 7.823613 4.583120 6.932386 6.068621 43 H 2.137027 7.935715 3.984635 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046170 46 H 4.263642 7.273947 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745219 10.012456 7.276038 5.403244 42 H 11.085200 12.184458 13.844612 11.523562 9.463382 43 H 9.702893 11.103598 13.066259 11.494736 9.198122 44 H 5.982634 7.017741 8.972895 8.257087 6.076037 45 H 4.760317 5.417558 7.242164 6.630691 4.570601 46 H 5.820741 6.868737 8.433143 6.315159 3.972588 47 H 5.435611 7.015763 8.903288 7.513979 5.114636 48 H 6.733549 8.114913 9.912822 8.025282 5.639139 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921686520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377946679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2025 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000390 -0.000003035 -0.000002099 2 9 -0.000000339 -0.000001424 -0.000000985 3 9 0.000002407 0.000002886 0.000001484 4 8 0.000000697 0.000000878 0.000000360 5 7 -0.000001756 0.000000610 0.000001019 6 7 -0.000002304 0.000001217 0.000001620 7 7 -0.000002709 0.000002260 0.000002237 8 7 0.000000398 -0.000001013 -0.000000500 9 7 -0.000000264 0.000001528 0.000001277 10 6 -0.000002853 0.000002271 0.000002168 11 6 -0.000002177 0.000001366 0.000001413 12 6 -0.000001380 -0.000000326 0.000000168 13 6 0.000000242 -0.000000175 -0.000000103 14 6 0.000000881 -0.000001201 -0.000001101 15 6 0.000002421 -0.000001025 -0.000001313 16 6 0.000000405 -0.000001649 -0.000001190 17 6 -0.000000381 -0.000002785 -0.000001806 18 6 -0.000000125 -0.000001434 -0.000001080 19 6 -0.000000334 0.000001104 0.000000793 20 6 -0.000000220 -0.000000832 -0.000000545 21 6 -0.000001015 -0.000001279 -0.000000812 22 6 -0.000001114 -0.000000659 -0.000000209 23 6 -0.000000251 0.000000399 0.000000357 24 6 0.000000557 0.000000879 0.000000438 25 6 0.000000435 0.000000302 0.000000054 26 6 0.000000632 0.000000367 0.000000131 27 6 0.000001484 0.000001406 0.000000608 28 6 0.000001742 0.000001858 0.000000756 29 6 0.000001388 0.000001134 0.000000519 30 6 0.000000785 0.000000007 -0.000000184 31 6 0.000000336 -0.000000265 -0.000000494 32 1 -0.000003020 0.000002923 0.000002837 33 1 -0.000002086 0.000000871 0.000001133 34 1 0.000000445 0.000000502 0.000000239 35 1 0.000000450 -0.000001857 -0.000001469 36 1 -0.000000903 -0.000003288 -0.000002175 37 1 -0.000001599 -0.000002162 -0.000001147 38 1 -0.000001662 -0.000001047 -0.000000312 39 1 0.000001148 0.000001737 0.000000964 40 1 0.000001204 0.000000611 0.000000180 41 1 0.000001646 0.000001946 0.000001032 42 1 0.000001742 0.000001448 0.000000644 43 1 0.000000512 -0.000000572 -0.000000497 44 1 -0.000001767 -0.000000984 -0.000000247 45 1 -0.000001709 -0.000000671 -0.000000033 46 1 0.000002807 -0.000000301 -0.000000898 47 1 0.000002821 -0.000001781 -0.000001970 48 1 0.000002772 -0.000000747 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001412 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 0.000000056 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 3.64D-11 DEPred=-8.71D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.59459936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.649933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078647 10.843445 5.978890 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927158 10 6 0 3.051727 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039616 5.337497 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983358 6.870283 10.480065 38 1 0 0.701965 5.856558 11.966867 39 1 0 3.172412 4.956751 8.560391 40 1 0 1.461718 5.952128 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299190 10.072549 6.164128 46 1 0 -0.480906 6.483537 3.640647 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497196 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624359 13.066383 8.946687 10.038204 10 C 7.160623 5.850437 5.962831 3.965370 2.078518 11 C 6.566326 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924681 6.600338 4.689059 3.120254 33 H 6.760055 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699572 5.747082 7.376927 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928016 17 C 5.933969 7.965185 2.304645 7.761420 7.254171 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085527 10.192696 6.473621 1.162818 8.901591 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723887 4.831690 7.550396 22 C 7.094436 9.343245 4.867315 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240059 8.360837 4.238350 3.511626 7.175079 25 C 5.423032 7.579015 2.857529 4.834713 6.499640 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713277 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416420 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794655 8.857559 3.347899 7.720114 8.104389 37 H 6.739618 8.973706 4.064446 5.637740 7.944512 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520248 8.504360 4.881305 3.491963 7.321230 40 H 5.048268 7.074798 2.508213 5.652096 6.090921 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736955 9.142504 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602706 7.828142 3.475386 10.541102 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730099 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253112 6.317512 6.466842 6.131351 6.768053 22 C 9.116551 7.394215 7.528692 7.325894 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907952 24 C 8.235271 6.768315 6.540715 6.572196 6.834928 25 C 7.275237 5.577272 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700137 37 H 8.499241 6.460296 6.755595 6.299391 7.056413 38 H 9.950472 8.249551 8.489065 8.260851 8.862823 39 H 8.485672 7.238722 6.889354 7.048743 7.169149 40 H 6.736962 5.109256 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667664 6.993580 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808008 6.071036 45 H 2.547183 3.860294 3.476799 8.050772 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164424 7.888666 7.145747 6.668368 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048918 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866053 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492082 7.731303 6.503103 45 H 5.328545 6.429544 6.742469 6.043595 4.859884 46 H 6.422612 7.400995 7.263593 6.095650 4.868616 47 H 6.813667 7.961519 8.092943 7.108714 5.797763 48 H 7.822462 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556227 11.941824 12.773664 12.313376 39 H 8.093600 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645568 8.506108 5.201006 5.216192 37 H 9.076260 8.204518 9.175980 5.577202 6.812324 38 H 10.968139 8.909823 10.780417 6.957713 8.937253 39 H 9.388498 7.201480 9.357868 4.970937 8.063245 40 H 7.082242 6.331607 7.461521 2.719887 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823583 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702900 11.103595 13.066254 11.494732 9.198123 44 H 5.982647 7.017729 8.972873 8.257054 6.076010 45 H 4.760342 5.417555 7.242146 6.630648 4.570565 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435594 7.015763 8.903300 7.514016 5.114669 48 H 6.733541 8.114916 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921177763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377437967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000266 -0.000003044 -0.000002115 2 9 -0.000000326 -0.000001452 -0.000000904 3 9 0.000002413 0.000002889 0.000001466 4 8 0.000000706 0.000000700 0.000000444 5 7 -0.000002245 0.000000753 0.000000978 6 7 -0.000002168 0.000001490 0.000001446 7 7 -0.000002622 0.000002176 0.000002334 8 7 0.000000334 -0.000000879 -0.000000863 9 7 -0.000000365 0.000001600 0.000001173 10 6 -0.000002492 0.000002265 0.000002341 11 6 -0.000002275 0.000001153 0.000001445 12 6 -0.000001430 -0.000000349 0.000000031 13 6 0.000000240 0.000000015 -0.000000105 14 6 0.000000822 -0.000001238 -0.000001093 15 6 0.000002440 -0.000001000 -0.000001321 16 6 0.000000365 -0.000001606 -0.000001264 17 6 -0.000000563 -0.000002578 -0.000001733 18 6 -0.000000132 -0.000001544 -0.000001083 19 6 -0.000000306 0.000001032 0.000000835 20 6 -0.000000169 -0.000000867 -0.000000584 21 6 -0.000000984 -0.000001320 -0.000000636 22 6 -0.000000984 -0.000000703 -0.000000241 23 6 -0.000000281 0.000000432 0.000000385 24 6 0.000000502 0.000000900 0.000000513 25 6 0.000000621 0.000000236 0.000000049 26 6 0.000000720 0.000000250 0.000000018 27 6 0.000001312 0.000001443 0.000000721 28 6 0.000001721 0.000001799 0.000000942 29 6 0.000001507 0.000001105 0.000000411 30 6 0.000000744 0.000000030 -0.000000201 31 6 0.000000412 -0.000000445 -0.000000248 32 1 -0.000002994 0.000002971 0.000002861 33 1 -0.000002076 0.000000897 0.000001147 34 1 0.000000605 0.000000478 0.000000180 35 1 0.000000432 -0.000001883 -0.000001466 36 1 -0.000000920 -0.000003315 -0.000002122 37 1 -0.000001639 -0.000002136 -0.000001119 38 1 -0.000001667 -0.000001040 -0.000000353 39 1 0.000001121 0.000001731 0.000000969 40 1 0.000001186 0.000000610 0.000000143 41 1 0.000001598 0.000002021 0.000001015 42 1 0.000001738 0.000001469 0.000000608 43 1 0.000000436 -0.000000532 -0.000000523 44 1 -0.000001750 -0.000000950 -0.000000262 45 1 -0.000001725 -0.000000688 -0.000000091 46 1 0.000002787 -0.000000303 -0.000000921 47 1 0.000002831 -0.000001797 -0.000001980 48 1 0.000002788 -0.000000776 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001411 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 0.000000045 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= -9.55D-12 DEPred=-8.65D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.26120625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00001 -0.00001 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00001 -0.00001 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00001 -0.00001 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.613330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972909 6.691892 2 9 0 -2.042503 10.785546 2.824364 3 9 0 2.437561 9.519135 0.032423 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088605 11.135385 5.110542 6 7 0 2.078628 10.843466 5.978905 7 7 0 2.756051 12.416626 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289739 11.927143 10 6 0 3.051713 11.639113 5.571744 11 6 0 1.512232 12.064741 4.232921 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437487 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201013 7.294496 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760524 11.221754 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086648 6.433762 10.050955 22 6 0 0.860688 5.874086 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257455 5.370821 8.971699 25 6 0 1.301094 5.929640 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121473 30 6 0 -0.782145 10.938170 0.849588 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009146 11.663305 6.073733 33 1 0 0.888010 12.447574 3.438007 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100002 8.970171 37 1 0 -0.983344 6.870296 10.480069 38 1 0 0.701976 5.856556 11.966865 39 1 0 3.172400 4.956723 8.560379 40 1 0 1.461709 5.952115 7.064898 41 1 0 1.964093 8.734176 2.460251 42 1 0 0.507701 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968713 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472963 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497203 2.810640 0.000000 6 N 5.873949 5.190202 6.102731 3.050005 1.348857 7 N 7.592642 5.337451 5.332953 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624366 13.066378 8.946688 10.038225 10 C 7.160598 5.850445 5.962849 3.965368 2.078519 11 C 6.566310 4.031936 4.998053 3.704675 1.346617 12 C 4.052641 3.011240 5.787040 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745301 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850736 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187576 11.508574 12.173122 7.912798 9.039720 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782492 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152221 11.145253 6.701485 7.876092 24 C 6.290489 9.251952 9.856551 5.552317 7.035975 25 C 4.973135 7.936506 8.936843 4.422029 6.025528 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621155 2.353497 4.939727 5.067484 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924688 6.600362 4.689059 3.120255 33 H 6.760045 3.424441 4.751302 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607934 6.017334 6.769683 37 H 4.429222 8.663765 11.308061 6.518862 7.163503 38 H 6.780964 10.743017 12.603874 7.916831 8.661679 39 H 7.116277 9.699086 9.699569 5.747087 7.376954 40 H 4.908821 7.322819 7.945542 3.584586 5.552027 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128052 2.311027 6.100182 3.362675 2.074790 45 H 3.458521 3.834243 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521828 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019440 11.061546 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746183 0.000000 11 C 2.204717 1.319584 5.592613 11.178446 2.084132 12 C 2.423553 3.593246 3.340197 9.959937 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820098 3.160429 10.332946 6.692419 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933945 7.965166 2.304646 7.761420 7.254147 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085547 10.192708 6.473620 1.162818 8.901606 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380870 8.643394 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145973 23 C 7.033817 9.216213 5.076317 2.592560 7.976345 24 C 6.240083 8.360850 4.238349 3.511626 7.175097 25 C 5.423050 7.579024 2.857528 4.834713 6.499653 26 C 3.993687 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795040 6.524592 12.744363 5.455666 29 C 6.107722 5.300750 7.194159 13.836081 6.161888 30 C 5.873916 5.293138 6.667718 13.713280 6.122789 31 C 4.886869 4.789401 5.334116 12.496525 5.381605 32 H 2.099530 2.149402 6.262754 9.416438 1.081321 33 H 3.232165 2.148167 6.087734 12.132067 3.144527 34 H 3.170850 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104595 3.318465 10.928647 6.122773 36 H 6.794626 8.857536 3.347899 7.720115 8.104359 37 H 6.739602 8.973692 4.064447 5.637740 7.944492 38 H 7.913287 10.150573 5.828676 3.485938 8.936263 39 H 6.520283 8.504381 4.881304 3.491962 7.321260 40 H 5.048295 7.074812 2.508211 5.652096 6.090941 41 H 4.104040 4.282642 4.916498 10.620900 4.393514 42 H 7.047730 6.010618 8.270984 14.835606 6.974899 43 H 6.678210 5.999567 7.427547 14.627650 6.913167 44 H 3.256401 3.979089 4.063096 10.900292 4.124873 45 H 2.506530 4.195760 2.736966 9.142531 3.746151 46 H 5.570235 6.812840 2.964506 9.588497 6.541281 47 H 6.602707 7.828141 3.475377 10.541080 7.667525 48 H 6.034203 6.809736 4.161723 11.278800 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221013 8.882971 8.861727 8.894290 9.233793 20 C 7.277393 5.294033 5.231030 4.918119 5.468132 21 C 8.253111 6.317520 6.466842 6.131351 6.768046 22 C 9.116556 7.394227 7.528693 7.325894 7.875909 23 C 9.111738 7.595103 7.563946 7.518566 7.907937 24 C 8.235286 6.768334 6.540720 6.572193 6.834911 25 C 7.275247 5.577289 5.290907 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809978 5.814143 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684339 5.842793 4.953398 5.700143 37 H 8.499235 6.460298 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489066 8.260851 8.862815 39 H 8.485692 7.238745 6.889360 7.048739 7.169129 40 H 6.736975 5.109274 4.582957 4.582312 4.738368 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174454 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577331 8.975921 8.529581 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846618 6.941169 8.667678 6.993573 33 H 5.682926 7.575811 7.146218 11.145553 7.982347 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610019 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808032 6.071049 45 H 2.547179 3.860280 3.476802 8.050798 4.410024 46 H 2.756531 4.804558 4.176136 8.526367 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400639 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537847 9.292105 8.082243 7.010789 28 C 10.027324 10.922804 10.652760 9.422821 8.377761 29 C 10.787116 11.783687 11.641017 10.465434 9.337208 30 C 10.268328 11.367646 11.388507 10.305495 9.085037 31 C 8.911247 10.036676 10.119142 9.086598 7.831769 32 H 7.742218 8.164415 7.888674 7.145766 6.668380 33 H 8.991494 9.939586 9.986763 9.087219 8.046034 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595516 7.334655 6.366737 42 H 11.866051 12.850358 12.678665 11.483593 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016475 8.170927 8.492103 7.731325 6.503121 45 H 5.328556 6.429561 6.742493 6.043622 4.859908 46 H 6.422601 7.400980 7.263574 6.095628 4.868595 47 H 6.813660 7.961508 8.092926 7.108693 5.797744 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260300 7.057598 7.125587 33 H 3.000162 3.427924 3.797839 3.820749 3.430398 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274263 9.082171 10.454838 11.099896 10.456302 38 H 9.984004 10.556223 11.941820 12.773663 12.313378 39 H 8.093604 8.125632 9.411448 10.547160 10.529599 40 H 5.852832 6.089157 7.434671 8.441327 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888537 4.860063 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822145 8.645533 8.506098 5.201000 5.216192 37 H 9.076261 8.204491 9.175981 5.577196 6.812329 38 H 10.968142 8.909809 10.780423 6.957709 8.937257 39 H 9.388502 7.201513 9.357883 4.970942 8.063244 40 H 7.082243 6.331629 7.461531 2.719894 5.603258 41 H 3.370755 5.081268 3.987892 3.169894 4.529553 42 H 3.392128 7.823607 4.583123 6.932386 6.068621 43 H 2.137027 7.935711 3.984634 6.554315 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122475 2.643121 3.063190 47 H 4.440392 8.506653 6.753647 3.897122 2.522329 48 H 3.087821 7.768082 5.614740 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012459 7.276038 5.403242 42 H 11.085202 12.184459 13.844613 11.523562 9.463382 43 H 9.702895 11.103597 13.066257 11.494735 9.198122 44 H 5.982640 7.017739 8.972890 8.257078 6.076029 45 H 4.760325 5.417559 7.242160 6.630679 4.570591 46 H 5.820738 6.868739 8.433148 6.315169 3.972598 47 H 5.435605 7.015762 8.903291 7.513990 5.114646 48 H 6.733546 8.114914 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391126 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921399452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377659655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000020 0.000007 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2247 262. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000336 -0.000003050 -0.000002101 2 9 -0.000000319 -0.000001434 -0.000000993 3 9 0.000002423 0.000002882 0.000001471 4 8 0.000000683 0.000000873 0.000000366 5 7 -0.000001786 0.000000667 0.000001022 6 7 -0.000002292 0.000001224 0.000001612 7 7 -0.000002713 0.000002269 0.000002223 8 7 0.000000378 -0.000000985 -0.000000613 9 7 -0.000000276 0.000001540 0.000001265 10 6 -0.000002849 0.000002245 0.000002186 11 6 -0.000002194 0.000001325 0.000001408 12 6 -0.000001365 -0.000000348 0.000000154 13 6 0.000000248 -0.000000125 -0.000000103 14 6 0.000000850 -0.000001219 -0.000001089 15 6 0.000002417 -0.000001016 -0.000001310 16 6 0.000000383 -0.000001626 -0.000001233 17 6 -0.000000466 -0.000002744 -0.000001782 18 6 -0.000000134 -0.000001445 -0.000001068 19 6 -0.000000475 0.000001178 0.000000668 20 6 -0.000000217 -0.000000836 -0.000000533 21 6 -0.000001000 -0.000001304 -0.000000704 22 6 -0.000000986 -0.000000719 -0.000000255 23 6 -0.000000200 0.000000372 0.000000409 24 6 0.000000551 0.000000866 0.000000583 25 6 0.000000544 0.000000259 0.000000054 26 6 0.000000636 0.000000370 0.000000111 27 6 0.000001457 0.000001406 0.000000630 28 6 0.000001747 0.000001848 0.000000775 29 6 0.000001383 0.000001138 0.000000505 30 6 0.000000768 0.000000005 -0.000000161 31 6 0.000000348 -0.000000277 -0.000000469 32 1 -0.000003008 0.000002929 0.000002845 33 1 -0.000002082 0.000000880 0.000001144 34 1 0.000000459 0.000000498 0.000000241 35 1 0.000000467 -0.000001876 -0.000001461 36 1 -0.000000911 -0.000003296 -0.000002159 37 1 -0.000001615 -0.000002153 -0.000001145 38 1 -0.000001677 -0.000001035 -0.000000351 39 1 0.000001113 0.000001757 0.000000959 40 1 0.000001197 0.000000615 0.000000147 41 1 0.000001643 0.000001954 0.000001033 42 1 0.000001746 0.000001454 0.000000633 43 1 0.000000509 -0.000000569 -0.000000497 44 1 -0.000001747 -0.000000991 -0.000000247 45 1 -0.000001712 -0.000000669 -0.000000039 46 1 0.000002806 -0.000000305 -0.000000903 47 1 0.000002830 -0.000001778 -0.000001974 48 1 0.000002773 -0.000000754 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001412 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 0.000000047 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= 7.28D-12 DEPred=-4.61D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.86983329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.969729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972875 6.691880 2 9 0 -2.042496 10.785560 2.824376 3 9 0 2.437553 9.519137 0.032417 4 8 0 1.047522 8.397414 4.476812 5 7 0 1.088619 11.135371 5.110540 6 7 0 2.078651 10.843440 5.978888 7 7 0 2.756058 12.416617 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815705 4.289781 11.927161 10 6 0 3.051732 11.639091 5.571724 11 6 0 1.512235 12.064736 4.232926 12 6 0 -0.149020 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367157 7.088610 3.437479 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201024 7.294464 8.052825 18 6 0 -0.885718 7.039707 7.759744 19 6 0 3.020133 4.760557 11.221768 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086659 6.433755 10.050953 22 6 0 0.860679 5.874090 10.893471 23 6 0 2.039616 5.337502 10.355807 24 6 0 2.257465 5.370847 8.971709 25 6 0 1.301101 5.929654 8.137435 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829059 0.722527 29 6 0 0.361939 10.624960 0.121479 30 6 0 -0.782143 10.938188 0.849598 31 6 0 -0.919447 10.450146 2.139862 32 1 0 4.009171 11.663274 6.073701 33 1 0 0.888004 12.447579 3.438024 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247597 8.940688 4.114306 36 1 0 -2.738620 7.099957 8.970155 37 1 0 -0.983363 6.870278 10.480063 38 1 0 0.701961 5.856556 11.966867 39 1 0 3.172417 4.956762 8.560394 40 1 0 1.461722 5.952134 7.064906 41 1 0 1.964086 8.734167 2.460242 42 1 0 0.507699 10.988532 -0.889977 43 1 0 -1.569449 11.556207 0.430766 44 1 0 -0.968701 11.062310 4.851994 45 1 0 -0.299186 10.072547 6.164129 46 1 0 -0.480909 6.483537 3.640645 47 1 0 -2.257154 6.472972 3.592356 48 1 0 -1.339878 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630258 4.240518 4.789895 0.000000 5 N 5.402648 3.892659 5.497197 2.810642 0.000000 6 N 5.873983 5.190198 6.102713 3.050000 1.348857 7 N 7.592668 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743293 4.323682 9 N 9.347557 12.624356 13.066385 8.946687 10.038198 10 C 7.160630 5.850436 5.962830 3.965370 2.078518 11 C 6.566332 4.031925 4.998056 3.704685 1.346617 12 C 4.052663 3.011242 5.787040 2.423315 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745287 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955544 5.850757 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187575 11.508564 12.173128 7.912797 9.039695 20 C 3.981365 7.578749 9.445948 4.705145 5.949932 21 C 4.703010 8.659499 10.782500 6.017756 6.920560 22 C 6.077383 9.882370 11.564402 6.897506 7.821465 23 C 6.762400 10.152213 11.145260 6.701485 7.876072 24 C 6.290490 9.251945 9.856556 5.552313 7.035948 25 C 4.973135 7.936501 8.936846 4.422025 6.025506 26 C 5.250414 2.378007 3.626311 2.353176 2.973476 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915768 2.347666 3.612191 4.791647 4.657709 31 C 5.583106 1.357314 4.071554 3.680218 3.650588 32 H 7.942158 6.924679 6.600335 4.689058 3.120254 33 H 6.760060 3.424428 4.751319 4.184299 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607939 6.017342 6.769708 37 H 4.429220 8.663760 11.308070 6.518870 7.163512 38 H 6.780963 10.743010 12.603884 7.916837 8.661675 39 H 7.116278 9.699078 9.699572 5.747079 7.376918 40 H 4.908823 7.322816 7.945543 3.584576 5.551999 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128070 2.311030 6.100186 3.362675 2.074789 45 H 3.458553 3.834249 6.737499 2.732532 2.040992 46 H 4.225563 4.648898 5.545412 2.588089 5.124800 47 H 3.521804 4.385690 6.632688 3.925126 5.936079 48 H 4.644690 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341137 0.000000 9 N 9.019410 11.061524 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746157 0.000000 11 C 2.204717 1.319584 5.592609 11.178424 2.084132 12 C 2.423553 3.593246 3.340185 9.959911 3.460160 13 C 3.273615 4.331232 2.941162 9.944812 4.230186 14 C 4.587164 5.834327 2.469415 10.024802 5.678486 15 C 5.694831 6.820099 3.160440 10.332967 6.692418 16 C 4.670925 6.373361 1.303110 8.881513 5.928018 17 C 5.933976 7.965190 2.304645 7.761419 7.254177 18 C 5.140751 7.267129 1.375900 6.858049 6.437801 19 C 8.085520 10.192690 6.473620 1.162818 8.901585 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643403 3.723887 4.831690 7.550398 22 C 7.094436 9.343244 4.867315 3.508665 8.145977 23 C 7.033797 9.216201 5.076317 2.592560 7.976331 24 C 6.240050 8.360830 4.238350 3.511625 7.175071 25 C 5.423025 7.579010 2.857529 4.834713 6.499634 26 C 3.993676 4.247011 4.401534 11.272722 4.574373 27 C 4.330988 4.251175 5.169165 11.432374 4.625693 28 C 5.405794 4.795031 6.524595 12.744366 5.455647 29 C 6.107706 5.300735 7.194160 13.836081 6.161868 30 C 5.873902 5.293121 6.667718 13.713275 6.122771 31 C 4.886860 4.789389 5.334115 12.496519 5.381592 32 H 2.099530 2.149401 6.262754 9.416412 1.081321 33 H 3.232166 2.148167 6.087729 12.132047 3.144527 34 H 3.170843 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318465 10.928644 6.122772 36 H 6.794663 8.857566 3.347899 7.720114 8.104397 37 H 6.739624 8.973710 4.064445 5.637740 7.944518 38 H 7.913291 10.150578 5.828675 3.485938 8.936273 39 H 6.520236 8.504350 4.881305 3.491962 7.321218 40 H 5.048258 7.074791 2.508214 5.652096 6.090911 41 H 4.104025 4.282645 4.916500 10.620905 4.393504 42 H 7.047712 6.010601 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427547 14.627643 6.913149 44 H 3.256402 3.979086 4.063082 10.900261 4.124872 45 H 2.506532 4.195760 2.736951 9.142497 3.746152 46 H 5.570232 6.812844 2.964520 9.588525 6.541281 47 H 6.602706 7.828142 3.475389 10.541106 7.667525 48 H 6.034198 6.809735 4.161732 11.278821 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150904 4.730103 4.783757 3.914677 4.694585 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220993 8.882946 8.861721 8.894292 9.233812 20 C 7.277389 5.294021 5.231029 4.918121 5.468143 21 C 8.253112 6.317511 6.466842 6.131351 6.768054 22 C 9.116550 7.394213 7.528691 7.325895 7.875920 23 C 9.111723 7.595082 7.563941 7.518568 7.907955 24 C 8.235265 6.768309 6.540713 6.572197 6.834932 25 C 7.275232 5.577267 5.290901 5.211971 5.527419 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814147 34 H 4.282801 2.642688 1.921560 2.497053 3.079460 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072184 5.684356 5.842801 4.953398 5.700135 37 H 8.499244 6.460297 6.755596 6.299391 7.056413 38 H 9.950472 8.249550 8.489065 8.260851 8.862825 39 H 8.485664 7.238714 6.889351 7.048743 7.169154 40 H 6.736955 5.109249 4.582949 4.582317 4.738392 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388940 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715333 32 H 6.709690 7.846653 6.941186 8.667657 6.993580 33 H 5.682927 7.575822 7.146219 11.145535 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375471 5.095155 4.964195 9.808002 6.071033 45 H 2.547184 3.860299 3.476798 8.050765 4.410008 46 H 2.756531 4.804553 4.176144 8.526393 5.058108 47 H 2.705172 4.535833 4.423703 9.433453 5.598738 48 H 3.435112 5.728533 5.400643 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640953 9.537851 9.292107 8.082243 7.010790 28 C 10.027329 10.922809 10.652763 9.422823 8.377763 29 C 10.787118 11.783689 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085036 31 C 8.911246 10.036673 10.119137 9.086594 7.831766 32 H 7.742237 8.164425 7.888661 7.145738 6.668361 33 H 8.991490 9.939577 9.986748 9.087202 8.046021 34 H 5.048919 5.935821 5.782127 4.674045 3.489225 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973121 8.595522 7.334658 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999372 12.151550 12.255778 11.218363 9.964482 44 H 7.016459 8.170906 8.492076 7.731297 6.503098 45 H 5.328544 6.429541 6.742463 6.043588 4.859878 46 H 6.422614 7.400998 7.263598 6.095656 4.868621 47 H 6.813668 7.961521 8.092948 7.108720 5.797768 48 H 7.822464 8.915002 8.895405 7.770297 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547442 5.460618 6.260276 7.057574 7.125566 33 H 3.000168 3.427938 3.797852 3.820753 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295809 9.591886 10.016895 9.192566 37 H 8.274265 9.082178 10.454843 11.099899 10.456302 38 H 9.984005 10.556228 11.941826 12.773665 12.313375 39 H 8.093599 8.125630 9.411448 10.547159 10.529595 40 H 5.852828 6.089155 7.434672 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209200 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888535 4.860069 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822152 8.645577 8.506112 5.201008 5.216192 37 H 9.076261 8.204526 9.175981 5.577204 6.812323 38 H 10.968139 8.909827 10.780416 6.957714 8.937252 39 H 9.388496 7.201466 9.357861 4.970934 8.063245 40 H 7.082241 6.331596 7.461517 2.719884 5.603261 41 H 3.370755 5.081253 3.987911 3.169896 4.529553 42 H 3.392128 7.823580 4.583126 6.932386 6.068623 43 H 2.137027 7.935690 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632718 2.584770 45 H 4.089258 4.593532 3.805502 2.543553 3.046175 46 H 4.263643 7.273944 6.122481 2.643128 3.063190 47 H 4.440395 8.506652 6.753648 3.897127 2.522329 48 H 3.087823 7.768076 5.614744 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745232 10.012468 7.276037 5.403240 42 H 11.085207 12.184462 13.844615 11.523563 9.463383 43 H 9.702902 11.103595 13.066253 11.494730 9.198122 44 H 5.982651 7.017729 8.972871 8.257046 6.076005 45 H 4.760348 5.417556 7.242144 6.630639 4.570558 46 H 5.820731 6.868746 8.433165 6.315202 3.972627 47 H 5.435591 7.015762 8.903301 7.514023 5.114676 48 H 6.733539 8.114916 9.912835 8.025317 5.639170 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921335211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377595440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000202 -0.000003053 -0.000002121 2 9 -0.000000301 -0.000001460 -0.000000924 3 9 0.000002420 0.000002890 0.000001459 4 8 0.000000704 0.000000724 0.000000436 5 7 -0.000002178 0.000000791 0.000000975 6 7 -0.000002207 0.000001479 0.000001440 7 7 -0.000002669 0.000002194 0.000002284 8 7 0.000000361 -0.000000878 -0.000000934 9 7 -0.000000379 0.000001612 0.000001160 10 6 -0.000002515 0.000002241 0.000002366 11 6 -0.000002264 0.000001129 0.000001470 12 6 -0.000001371 -0.000000352 0.000000033 13 6 0.000000210 -0.000000024 -0.000000131 14 6 0.000000800 -0.000001228 -0.000001065 15 6 0.000002417 -0.000000987 -0.000001320 16 6 0.000000302 -0.000001593 -0.000001271 17 6 -0.000000613 -0.000002554 -0.000001762 18 6 -0.000000135 -0.000001561 -0.000001008 19 6 -0.000000206 0.000000972 0.000000925 20 6 -0.000000178 -0.000000854 -0.000000576 21 6 -0.000001010 -0.000001313 -0.000000628 22 6 -0.000001044 -0.000000673 -0.000000237 23 6 -0.000000287 0.000000432 0.000000353 24 6 0.000000515 0.000000897 0.000000472 25 6 0.000000643 0.000000234 0.000000024 26 6 0.000000729 0.000000267 0.000000003 27 6 0.000001293 0.000001447 0.000000736 28 6 0.000001755 0.000001770 0.000000966 29 6 0.000001495 0.000001123 0.000000393 30 6 0.000000705 0.000000034 -0.000000167 31 6 0.000000404 -0.000000447 -0.000000229 32 1 -0.000002981 0.000002976 0.000002867 33 1 -0.000002068 0.000000896 0.000001153 34 1 0.000000601 0.000000473 0.000000194 35 1 0.000000454 -0.000001902 -0.000001462 36 1 -0.000000917 -0.000003314 -0.000002113 37 1 -0.000001639 -0.000002136 -0.000001123 38 1 -0.000001670 -0.000001040 -0.000000326 39 1 0.000001131 0.000001724 0.000000960 40 1 0.000001182 0.000000610 0.000000127 41 1 0.000001600 0.000002025 0.000001010 42 1 0.000001742 0.000001472 0.000000591 43 1 0.000000441 -0.000000534 -0.000000528 44 1 -0.000001769 -0.000000944 -0.000000269 45 1 -0.000001733 -0.000000687 -0.000000077 46 1 0.000002793 -0.000000309 -0.000000923 47 1 0.000002848 -0.000001788 -0.000001985 48 1 0.000002789 -0.000000782 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 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 0.000000047 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= 8.64D-12 DEPred=-6.97D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.61547368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86597 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.186657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972907 6.691891 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397428 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078630 10.843464 5.978904 7 7 0 2.756052 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815700 4.289742 11.927144 10 6 0 3.051714 11.639111 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149031 10.399702 5.133793 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387738 8.311801 4.361174 15 6 0 -1.367144 7.088606 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294494 8.052836 18 6 0 -0.885714 7.039718 7.759748 19 6 0 3.020129 4.760527 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433760 10.050954 22 6 0 0.860687 5.874085 10.893467 23 6 0 2.039614 5.337483 10.355799 24 6 0 2.257457 5.370824 8.971699 25 6 0 1.301095 5.929642 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009148 11.663302 6.073731 33 1 0 0.888010 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114302 36 1 0 -2.738607 7.099999 8.970170 37 1 0 -0.983346 6.870293 10.480069 38 1 0 0.701974 5.856554 11.966864 39 1 0 3.172402 4.956728 8.560380 40 1 0 1.461711 5.952118 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988513 -0.889985 43 1 0 -1.569454 11.556184 0.430751 44 1 0 -0.968712 11.062317 4.851979 45 1 0 -0.299204 10.072562 6.164124 46 1 0 -0.480894 6.483537 3.640658 47 1 0 -2.257138 6.472964 3.592362 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402624 3.892664 5.497203 2.810640 0.000000 6 N 5.873951 5.190202 6.102731 3.050004 1.348857 7 N 7.592643 5.337451 5.332953 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066378 8.946687 10.038223 10 C 7.160600 5.850444 5.962848 3.965368 2.078519 11 C 6.566311 4.031935 4.998053 3.704675 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850738 18 C 2.542776 6.302967 8.769448 4.044553 5.262197 19 C 8.187575 11.508573 12.173122 7.912797 9.039718 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145253 6.701485 7.876090 24 C 6.290489 9.251951 9.856551 5.552316 7.035972 25 C 4.973135 7.936505 8.936842 4.422028 6.025525 26 C 5.250407 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650594 32 H 7.942125 6.924687 6.600361 4.689058 3.120255 33 H 6.760046 3.424440 4.751304 4.184287 2.135286 34 H 4.108082 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429222 8.663765 11.308062 6.518863 7.163505 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699084 9.699568 5.747085 7.376950 40 H 4.908822 7.322818 7.945541 3.584584 5.552023 41 H 6.564430 4.515916 2.595127 2.240546 3.681891 42 H 8.880130 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398407 44 H 4.128053 2.311027 6.100182 3.362675 2.074789 45 H 3.458523 3.834243 6.737501 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521826 4.385688 6.632686 3.925127 5.936079 48 H 4.644702 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019437 11.061543 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746180 0.000000 11 C 2.204717 1.319584 5.592612 11.178444 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273619 4.331230 2.941164 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692418 16 C 4.670918 6.373355 1.303110 8.881513 5.928010 17 C 5.933947 7.965167 2.304646 7.761420 7.254149 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085544 10.192706 6.473620 1.162818 8.901604 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380871 8.643395 3.723888 4.831690 7.550387 22 C 7.094437 9.343244 4.867315 3.508665 8.145973 23 C 7.033815 9.216212 5.076317 2.592560 7.976343 24 C 6.240079 8.360848 4.238349 3.511625 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331002 4.251178 5.169163 11.432372 4.625706 28 C 5.405810 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836081 6.161887 30 C 5.873915 5.293137 6.667717 13.713279 6.122788 31 C 4.886869 4.789401 5.334115 12.496525 5.381604 32 H 2.099530 2.149402 6.262753 9.416435 1.081321 33 H 3.232165 2.148167 6.087734 12.132065 3.144527 34 H 3.170849 4.892412 1.907554 8.095984 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794628 8.857538 3.347899 7.720115 8.104361 37 H 6.739604 8.973695 4.064447 5.637740 7.944495 38 H 7.913288 10.150574 5.828676 3.485938 8.936265 39 H 6.520278 8.504377 4.881304 3.491962 7.321255 40 H 5.048290 7.074808 2.508211 5.652096 6.090937 41 H 4.104039 4.282642 4.916498 10.620900 4.393513 42 H 7.047729 6.010617 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913166 44 H 3.256401 3.979089 4.063095 10.900290 4.124873 45 H 2.506530 4.195760 2.736965 9.142529 3.746151 46 H 5.570235 6.812840 2.964507 9.588499 6.541281 47 H 6.602706 7.828140 3.475377 10.541082 7.667525 48 H 6.034203 6.809736 4.161723 11.278800 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150887 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221011 8.882969 8.861726 8.894290 9.233794 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116556 7.394226 7.528693 7.325894 7.875909 23 C 9.111737 7.595102 7.563946 7.518566 7.907938 24 C 8.235283 6.768332 6.540719 6.572193 6.834912 25 C 7.275245 5.577287 5.290906 5.211967 5.527401 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505574 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072163 5.684341 5.842794 4.953398 5.700143 37 H 8.499237 6.460299 6.755595 6.299392 7.056410 38 H 9.950475 8.249561 8.489067 8.260851 8.862815 39 H 8.485688 7.238742 6.889359 7.048739 7.169130 40 H 6.736972 5.109271 4.582956 4.582312 4.738370 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920561 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521002 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418092 7.715333 32 H 6.709681 7.846620 6.941170 8.667676 6.993573 33 H 5.682926 7.575812 7.146218 11.145552 7.982346 34 H 2.442892 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095149 4.964203 9.808030 6.071048 45 H 2.547180 3.860281 3.476801 8.050796 4.410023 46 H 2.756530 4.804557 4.176137 8.526368 5.058093 47 H 2.705174 4.535844 4.423700 9.433430 5.598727 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027325 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367646 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742219 8.164416 7.888672 7.145762 6.668377 33 H 8.991494 9.939586 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674049 3.489228 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334655 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016475 8.170926 8.492101 7.731323 6.503119 45 H 5.328556 6.429560 6.742491 6.043619 4.859905 46 H 6.422601 7.400980 7.263575 6.095629 4.868597 47 H 6.813660 7.961508 8.092927 7.108695 5.797746 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057597 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295804 9.591880 10.016890 9.192560 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547159 10.529597 40 H 5.852830 6.089155 7.434670 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645536 8.506099 5.201001 5.216192 37 H 9.076262 8.204495 9.175982 5.577197 6.812329 38 H 10.968142 8.909811 10.780424 6.957710 8.937256 39 H 9.388500 7.201507 9.357880 4.970940 8.063243 40 H 7.082242 6.331624 7.461529 2.719892 5.603258 41 H 3.370755 5.081267 3.987893 3.169894 4.529553 42 H 3.392128 7.823606 4.583124 6.932386 6.068620 43 H 2.137027 7.935710 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046171 46 H 4.263642 7.273945 6.122475 2.643122 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276036 5.403241 42 H 11.085202 12.184460 13.844613 11.523561 9.463381 43 H 9.702895 11.103598 13.066257 11.494733 9.198121 44 H 5.982641 7.017740 8.972890 8.257075 6.076026 45 H 4.760327 5.417560 7.242160 6.630675 4.570587 46 H 5.820738 6.868739 8.433149 6.315171 3.972599 47 H 5.435604 7.015762 8.903291 7.513992 5.114648 48 H 6.733546 8.114914 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921714941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377975138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2185. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000397 -0.000003039 -0.000002092 2 9 -0.000000340 -0.000001426 -0.000000981 3 9 0.000002408 0.000002886 0.000001482 4 8 0.000000691 0.000000868 0.000000360 5 7 -0.000001807 0.000000623 0.000001033 6 7 -0.000002280 0.000001225 0.000001618 7 7 -0.000002703 0.000002260 0.000002239 8 7 0.000000370 -0.000001016 -0.000000502 9 7 -0.000000288 0.000001545 0.000001253 10 6 -0.000002849 0.000002261 0.000002173 11 6 -0.000002168 0.000001357 0.000001402 12 6 -0.000001375 -0.000000342 0.000000157 13 6 0.000000262 -0.000000144 -0.000000091 14 6 0.000000870 -0.000001214 -0.000001113 15 6 0.000002425 -0.000001020 -0.000001311 16 6 0.000000427 -0.000001643 -0.000001202 17 6 -0.000000384 -0.000002771 -0.000001786 18 6 -0.000000113 -0.000001435 -0.000001113 19 6 -0.000000217 0.000001029 0.000000897 20 6 -0.000000235 -0.000000828 -0.000000549 21 6 -0.000001021 -0.000001282 -0.000000824 22 6 -0.000001178 -0.000000627 -0.000000185 23 6 -0.000000283 0.000000419 0.000000338 24 6 0.000000559 0.000000887 0.000000357 25 6 0.000000431 0.000000315 0.000000049 26 6 0.000000628 0.000000363 0.000000131 27 6 0.000001481 0.000001405 0.000000609 28 6 0.000001740 0.000001861 0.000000755 29 6 0.000001387 0.000001132 0.000000519 30 6 0.000000792 0.000000006 -0.000000189 31 6 0.000000340 -0.000000269 -0.000000489 32 1 -0.000003019 0.000002926 0.000002838 33 1 -0.000002091 0.000000878 0.000001135 34 1 0.000000451 0.000000501 0.000000238 35 1 0.000000447 -0.000001859 -0.000001467 36 1 -0.000000909 -0.000003289 -0.000002177 37 1 -0.000001596 -0.000002167 -0.000001136 38 1 -0.000001656 -0.000001052 -0.000000295 39 1 0.000001169 0.000001727 0.000000966 40 1 0.000001210 0.000000606 0.000000181 41 1 0.000001645 0.000001947 0.000001037 42 1 0.000001743 0.000001449 0.000000644 43 1 0.000000509 -0.000000570 -0.000000496 44 1 -0.000001760 -0.000000984 -0.000000249 45 1 -0.000001711 -0.000000667 -0.000000037 46 1 0.000002807 -0.000000302 -0.000000900 47 1 0.000002820 -0.000001782 -0.000001971 48 1 0.000002773 -0.000000747 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000055 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= 1.55D-11 DEPred=-6.19D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.45120211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27505 D68 -2.86597 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.006913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972871 6.691879 2 9 0 -2.042496 10.785562 2.824378 3 9 0 2.437551 9.519136 0.032416 4 8 0 1.047521 8.397413 4.476811 5 7 0 1.088621 11.135369 5.110540 6 7 0 2.078654 10.843436 5.978886 7 7 0 2.756060 12.416615 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289787 11.927164 10 6 0 3.051735 11.639087 5.571722 11 6 0 1.512236 12.064736 4.232926 12 6 0 -0.149019 10.399690 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367159 7.088611 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201025 7.294460 8.052823 18 6 0 -0.885719 7.039706 7.759744 19 6 0 3.020134 4.760561 11.221769 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086661 6.433753 10.050953 22 6 0 0.860677 5.874089 10.893471 23 6 0 2.039616 5.337505 10.355809 24 6 0 2.257466 5.370852 8.971711 25 6 0 1.301102 5.929658 8.137435 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187287 9.343376 2.014957 28 6 0 1.327446 9.829059 0.722526 29 6 0 0.361939 10.624961 0.121479 30 6 0 -0.782143 10.938189 0.849599 31 6 0 -0.919447 10.450147 2.139863 32 1 0 4.009174 11.663269 6.073698 33 1 0 0.888004 12.447580 3.438026 34 1 0 0.883795 7.976141 5.342360 35 1 0 -2.247597 8.940689 4.114307 36 1 0 -2.738622 7.099951 8.970153 37 1 0 -0.983366 6.870273 10.480063 38 1 0 0.701958 5.856554 11.966867 39 1 0 3.172420 4.956769 8.560396 40 1 0 1.461724 5.952139 7.064907 41 1 0 1.964084 8.734166 2.460241 42 1 0 0.507698 10.988533 -0.889977 43 1 0 -1.569448 11.556210 0.430767 44 1 0 -0.968700 11.062310 4.851995 45 1 0 -0.299185 10.072545 6.164129 46 1 0 -0.480911 6.483537 3.640643 47 1 0 -2.257156 6.472974 3.592355 48 1 0 -1.339880 7.401357 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876325 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402652 3.892659 5.497197 2.810642 0.000000 6 N 5.873987 5.190197 6.102712 3.049999 1.348857 7 N 7.592672 5.337438 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347558 12.624355 13.066386 8.946687 10.038195 10 C 7.160634 5.850435 5.962829 3.965369 2.078518 11 C 6.566335 4.031924 4.998057 3.704685 1.346617 12 C 4.052666 3.011242 5.787040 2.423315 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745285 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288845 9.528511 4.955545 5.850760 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173129 7.912797 9.039693 20 C 3.981365 7.578748 9.445948 4.705145 5.949931 21 C 4.703009 8.659499 10.782501 6.017757 6.920561 22 C 6.077383 9.882370 11.564403 6.897507 7.821465 23 C 6.762400 10.152212 11.145261 6.701485 7.876069 24 C 6.290490 9.251943 9.856556 5.552312 7.035943 25 C 4.973135 7.936500 8.936846 4.422024 6.025502 26 C 5.250414 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584556 29 C 7.841017 3.621154 2.353497 4.939728 5.067476 30 C 6.915769 2.347666 3.612191 4.791647 4.657709 31 C 5.583108 1.357314 4.071554 3.680218 3.650588 32 H 7.942162 6.924678 6.600334 4.689057 3.120254 33 H 6.760062 3.424427 4.751321 4.184300 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174337 35 H 2.853263 2.260429 6.240757 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017343 6.769712 37 H 4.429219 8.663761 11.308071 6.518872 7.163515 38 H 6.780963 10.743010 12.603885 7.916838 8.661675 39 H 7.116278 9.699076 9.699571 5.747077 7.376912 40 H 4.908823 7.322815 7.945542 3.584574 5.551993 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353758 2.558719 4.512692 5.761683 5.398399 44 H 4.128073 2.311030 6.100186 3.362675 2.074789 45 H 3.458557 3.834249 6.737499 2.732532 2.040992 46 H 4.225561 4.648898 5.545412 2.588089 5.124800 47 H 3.521801 4.385691 6.632687 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019406 11.061521 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746154 0.000000 11 C 2.204717 1.319584 5.592608 11.178421 2.084132 12 C 2.423553 3.593246 3.340184 9.959908 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587163 5.834327 2.469416 10.024803 5.678486 15 C 5.694830 6.820099 3.160441 10.332970 6.692417 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933979 7.965193 2.304645 7.761420 7.254181 18 C 5.140752 7.267130 1.375899 6.858050 6.437802 19 C 8.085517 10.192687 6.473621 1.162818 8.901582 20 C 5.499936 7.730938 2.454549 5.391183 6.706132 21 C 6.380880 8.643404 3.723887 4.831690 7.550400 22 C 7.094436 9.343245 4.867315 3.508666 8.145977 23 C 7.033794 9.216199 5.076318 2.592560 7.976328 24 C 6.240044 8.360826 4.238350 3.511626 7.175065 25 C 5.423020 7.579006 2.857529 4.834713 6.499629 26 C 3.993675 4.247011 4.401534 11.272722 4.574372 27 C 4.330987 4.251175 5.169165 11.432375 4.625692 28 C 5.405793 4.795031 6.524595 12.744367 5.455646 29 C 6.107705 5.300734 7.194160 13.836081 6.161867 30 C 5.873902 5.293120 6.667718 13.713275 6.122770 31 C 4.886859 4.789388 5.334115 12.496519 5.381591 32 H 2.099530 2.149401 6.262753 9.416408 1.081321 33 H 3.232166 2.148167 6.087729 12.132044 3.144527 34 H 3.170841 4.892416 1.907554 8.095984 4.262598 35 H 5.080704 6.104592 3.318464 10.928645 6.122772 36 H 6.794668 8.857570 3.347899 7.720114 8.104401 37 H 6.739628 8.973714 4.064445 5.637740 7.944522 38 H 7.913293 10.150580 5.828675 3.485938 8.936275 39 H 6.520228 8.504343 4.881305 3.491963 7.321210 40 H 5.048250 7.074785 2.508214 5.652096 6.090904 41 H 4.104024 4.282646 4.916500 10.620906 4.393503 42 H 7.047711 6.010600 8.270986 14.835606 6.974876 43 H 6.678197 5.999547 7.427547 14.627642 6.913148 44 H 3.256402 3.979086 4.063080 10.900258 4.124872 45 H 2.506532 4.195760 2.736949 9.142494 3.746152 46 H 5.570231 6.812844 2.964522 9.588529 6.541280 47 H 6.602705 7.828142 3.475390 10.541110 7.667525 48 H 6.034198 6.809735 4.161733 11.278824 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803919 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506309 1.501619 2.481513 17 C 7.150906 4.730105 4.783757 3.914677 4.694584 18 C 6.590869 4.327564 4.230884 3.663405 4.349271 19 C 10.220991 8.882944 8.861720 8.894293 9.233815 20 C 7.277389 5.294020 5.231028 4.918121 5.468144 21 C 8.253113 6.317511 6.466842 6.131351 6.768055 22 C 9.116550 7.394212 7.528692 7.325895 7.875922 23 C 9.111721 7.595079 7.563941 7.518568 7.907957 24 C 8.235261 6.768305 6.540712 6.572197 6.834935 25 C 7.275229 5.577264 5.290900 5.211971 5.527422 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809978 5.814147 34 H 4.282801 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072187 5.684359 5.842802 4.953398 5.700134 37 H 8.499246 6.460298 6.755597 6.299391 7.056413 38 H 9.950473 8.249550 8.489066 8.260851 8.862826 39 H 8.485658 7.238710 6.889349 7.048744 7.169158 40 H 6.736951 5.109245 4.582947 4.582318 4.738395 41 H 3.799905 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388940 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773954 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446383 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709603 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715332 32 H 6.709691 7.846656 6.941187 8.667654 6.993580 33 H 5.682927 7.575824 7.146219 11.145533 7.982340 34 H 2.442894 4.162622 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375471 5.095157 4.964195 9.807999 6.071031 45 H 2.547185 3.860301 3.476798 8.050762 4.410006 46 H 2.756531 4.804552 4.176145 8.526397 5.058110 47 H 2.705172 4.535832 4.423704 9.433457 5.598740 48 H 3.435112 5.728532 5.400644 10.196896 6.507686 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662475 27 C 8.640954 9.537852 9.292108 8.082243 7.010789 28 C 10.027330 10.922810 10.652764 9.422823 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742239 8.164426 7.888658 7.145731 6.668356 33 H 8.991490 9.939577 9.986746 9.087198 8.046018 34 H 5.048920 5.935822 5.782127 4.674044 3.489224 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973122 8.595522 7.334657 6.366738 42 H 11.866054 12.850361 12.678667 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016459 8.170905 8.492074 7.731293 6.503094 45 H 5.328543 6.429540 6.742461 6.043583 4.859874 46 H 6.422615 7.401000 7.263601 6.095659 4.868624 47 H 6.813668 7.961522 8.092950 7.108724 5.797771 48 H 7.822465 8.915003 8.895408 7.770299 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460617 6.260275 7.057572 7.125565 33 H 3.000169 3.427941 3.797855 3.820754 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192566 37 H 8.274266 9.082179 10.454845 11.099900 10.456302 38 H 9.984005 10.556230 11.941827 12.773666 12.313376 39 H 8.093597 8.125629 9.411448 10.547158 10.529594 40 H 5.852827 6.089154 7.434671 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421685 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888534 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645582 8.506115 5.201009 5.216192 37 H 9.076261 8.204531 9.175983 5.577206 6.812323 38 H 10.968139 8.909830 10.780416 6.957716 8.937252 39 H 9.388495 7.201456 9.357857 4.970932 8.063245 40 H 7.082239 6.331588 7.461513 2.719881 5.603261 41 H 3.370755 5.081252 3.987914 3.169896 4.529553 42 H 3.392128 7.823578 4.583128 6.932386 6.068622 43 H 2.137027 7.935689 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046175 46 H 4.263643 7.273944 6.122482 2.643129 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087823 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745233 10.012470 7.276036 5.403239 42 H 11.085208 12.184463 13.844616 11.523562 9.463382 43 H 9.702902 11.103595 13.066253 11.494729 9.198121 44 H 5.982653 7.017730 8.972870 8.257042 6.076001 45 H 4.760351 5.417558 7.242143 6.630634 4.570553 46 H 5.820730 6.868747 8.433167 6.315206 3.972631 47 H 5.435588 7.015761 8.903302 7.514027 5.114680 48 H 6.733537 8.114916 9.912836 8.025320 5.639173 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761352 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921084929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377345168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000156 -0.000003057 -0.000002125 2 9 -0.000000283 -0.000001468 -0.000000935 3 9 0.000002436 0.000002887 0.000001450 4 8 0.000000698 0.000000730 0.000000436 5 7 -0.000002173 0.000000805 0.000000967 6 7 -0.000002219 0.000001484 0.000001430 7 7 -0.000002671 0.000002203 0.000002268 8 7 0.000000349 -0.000000850 -0.000001016 9 7 -0.000000394 0.000001622 0.000001147 10 6 -0.000002507 0.000002230 0.000002390 11 6 -0.000002290 0.000001111 0.000001472 12 6 -0.000001363 -0.000000344 0.000000032 13 6 0.000000197 -0.000000018 -0.000000141 14 6 0.000000790 -0.000001227 -0.000001049 15 6 0.000002406 -0.000000987 -0.000001322 16 6 0.000000284 -0.000001585 -0.000001300 17 6 -0.000000668 -0.000002540 -0.000001755 18 6 -0.000000148 -0.000001568 -0.000000975 19 6 -0.000000296 0.000001023 0.000000845 20 6 -0.000000162 -0.000000864 -0.000000558 21 6 -0.000000977 -0.000001334 -0.000000578 22 6 -0.000000952 -0.000000717 -0.000000267 23 6 -0.000000293 0.000000436 0.000000349 24 6 0.000000517 0.000000883 0.000000585 25 6 0.000000692 0.000000210 0.000000047 26 6 0.000000720 0.000000277 -0.000000010 27 6 0.000001277 0.000001448 0.000000756 28 6 0.000001760 0.000001766 0.000000973 29 6 0.000001485 0.000001130 0.000000386 30 6 0.000000693 0.000000031 -0.000000144 31 6 0.000000411 -0.000000452 -0.000000218 32 1 -0.000002972 0.000002979 0.000002873 33 1 -0.000002060 0.000000893 0.000001159 34 1 0.000000609 0.000000465 0.000000199 35 1 0.000000469 -0.000001913 -0.000001455 36 1 -0.000000919 -0.000003315 -0.000002102 37 1 -0.000001648 -0.000002129 -0.000001119 38 1 -0.000001668 -0.000001037 -0.000000355 39 1 0.000001107 0.000001734 0.000000967 40 1 0.000001183 0.000000611 0.000000105 41 1 0.000001602 0.000002026 0.000001009 42 1 0.000001745 0.000001474 0.000000584 43 1 0.000000443 -0.000000536 -0.000000529 44 1 -0.000001761 -0.000000949 -0.000000265 45 1 -0.000001731 -0.000000685 -0.000000083 46 1 0.000002795 -0.000000313 -0.000000925 47 1 0.000002857 -0.000001786 -0.000001988 48 1 0.000002790 -0.000000786 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000054 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= -3.82D-11 DEPred=-8.01D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.42085050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.277952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843464 5.978904 7 7 0 2.756052 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815700 4.289741 11.927144 10 6 0 3.051714 11.639111 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149031 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387738 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866029 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885714 7.039719 7.759748 19 6 0 3.020129 4.760526 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086650 6.433760 10.050954 22 6 0 0.860686 5.874084 10.893467 23 6 0 2.039614 5.337483 10.355798 24 6 0 2.257457 5.370824 8.971699 25 6 0 1.301095 5.929642 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663302 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983346 6.870292 10.480069 38 1 0 0.701974 5.856553 11.966864 39 1 0 3.172402 4.956728 8.560380 40 1 0 1.461711 5.952119 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851979 45 1 0 -0.299205 10.072562 6.164124 46 1 0 -0.480894 6.483538 3.640659 47 1 0 -2.257138 6.472964 3.592363 48 1 0 -1.339861 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497204 2.810640 0.000000 6 N 5.873950 5.190202 6.102731 3.050004 1.348857 7 N 7.592642 5.337451 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066377 8.946687 10.038224 10 C 7.160599 5.850444 5.962849 3.965367 2.078519 11 C 6.566310 4.031935 4.998054 3.704675 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173121 7.912797 9.039719 20 C 3.981366 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017750 6.920562 22 C 6.077384 9.882377 11.564394 6.897502 7.821474 23 C 6.762400 10.152220 11.145253 6.701485 7.876091 24 C 6.290490 9.251951 9.856550 5.552316 7.035972 25 C 4.973135 7.936505 8.936842 4.422027 6.025525 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422948 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621154 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924687 6.600361 4.689058 3.120255 33 H 6.760045 3.424441 4.751304 4.184287 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429222 8.663766 11.308063 6.518863 7.163506 38 H 6.780964 10.743018 12.603875 7.916832 8.661680 39 H 7.116277 9.699084 9.699567 5.747085 7.376950 40 H 4.908822 7.322818 7.945540 3.584584 5.552023 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128053 2.311027 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737502 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746180 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332947 6.692418 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933946 7.965167 2.304646 7.761421 7.254148 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085545 10.192707 6.473620 1.162818 8.901604 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380871 8.643396 3.723888 4.831690 7.550387 22 C 7.094438 9.343244 4.867315 3.508665 8.145974 23 C 7.033816 9.216212 5.076317 2.592560 7.976344 24 C 6.240079 8.360847 4.238349 3.511626 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331002 4.251178 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744362 5.455665 29 C 6.107722 5.300750 7.194158 13.836081 6.161888 30 C 5.873915 5.293137 6.667717 13.713279 6.122789 31 C 4.886869 4.789401 5.334115 12.496525 5.381604 32 H 2.099530 2.149402 6.262753 9.416435 1.081321 33 H 3.232165 2.148167 6.087734 12.132066 3.144527 34 H 3.170849 4.892412 1.907554 8.095984 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794628 8.857537 3.347899 7.720116 8.104360 37 H 6.739605 8.973696 4.064447 5.637740 7.944496 38 H 7.913289 10.150575 5.828676 3.485938 8.936266 39 H 6.520278 8.504376 4.881304 3.491962 7.321254 40 H 5.048290 7.074808 2.508211 5.652096 6.090936 41 H 4.104039 4.282642 4.916498 10.620899 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570234 6.812840 2.964506 9.588498 6.541280 47 H 6.602706 7.828140 3.475377 10.541081 7.667525 48 H 6.034203 6.809735 4.161723 11.278800 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221012 8.882970 8.861726 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253113 6.317520 6.466842 6.131351 6.768046 22 C 9.116556 7.394227 7.528693 7.325894 7.875909 23 C 9.111737 7.595102 7.563946 7.518566 7.907937 24 C 8.235283 6.768332 6.540719 6.572193 6.834911 25 C 7.275245 5.577287 5.290906 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499238 6.460300 6.755595 6.299393 7.056410 38 H 9.950476 8.249562 8.489067 8.260851 8.862815 39 H 8.485688 7.238742 6.889359 7.048739 7.169130 40 H 6.736971 5.109271 4.582955 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088013 5.429666 6.191295 6.119748 43 H 4.920561 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846619 6.941170 8.667676 6.993573 33 H 5.682926 7.575812 7.146218 11.145552 7.982347 34 H 2.442892 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860281 3.476801 8.050797 4.410024 46 H 2.756530 4.804557 4.176136 8.526367 5.058092 47 H 2.705174 4.535844 4.423699 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027325 10.922804 10.652760 9.422820 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305494 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831767 32 H 7.742220 8.164417 7.888672 7.145762 6.668377 33 H 8.991495 9.939587 9.986762 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674048 3.489228 35 H 6.796926 8.063655 8.385673 7.525537 6.151839 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964482 44 H 7.016475 8.170927 8.492102 7.731323 6.503119 45 H 5.328557 6.429561 6.742491 6.043619 4.859905 46 H 6.422600 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092927 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274264 9.082173 10.454839 11.099898 10.456303 38 H 9.984005 10.556223 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411446 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278024 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666548 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645535 8.506099 5.201001 5.216192 37 H 9.076262 8.204495 9.175983 5.577197 6.812330 38 H 10.968142 8.909812 10.780425 6.957710 8.937257 39 H 9.388500 7.201507 9.357880 4.970940 8.063243 40 H 7.082241 6.331623 7.461528 2.719892 5.603257 41 H 3.370755 5.081267 3.987893 3.169894 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046171 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276036 5.403240 42 H 11.085202 12.184460 13.844614 11.523561 9.463380 43 H 9.702895 11.103598 13.066258 11.494733 9.198120 44 H 5.982640 7.017741 8.972891 8.257075 6.076026 45 H 4.760326 5.417561 7.242161 6.630675 4.570587 46 H 5.820738 6.868738 8.433148 6.315170 3.972599 47 H 5.435605 7.015761 8.903290 7.513992 5.114648 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526569 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563345 5.200210 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921720212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377980403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3590 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1093 304. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000322 -0.000003041 -0.000002103 2 9 -0.000000317 -0.000001434 -0.000001000 3 9 0.000002419 0.000002887 0.000001475 4 8 0.000000688 0.000000894 0.000000363 5 7 -0.000001736 0.000000641 0.000001012 6 7 -0.000002322 0.000001224 0.000001612 7 7 -0.000002740 0.000002268 0.000002199 8 7 0.000000391 -0.000000995 -0.000000605 9 7 -0.000000284 0.000001544 0.000001259 10 6 -0.000002859 0.000002250 0.000002200 11 6 -0.000002171 0.000001342 0.000001429 12 6 -0.000001329 -0.000000332 0.000000165 13 6 0.000000220 -0.000000197 -0.000000129 14 6 0.000000858 -0.000001194 -0.000001075 15 6 0.000002396 -0.000001016 -0.000001315 16 6 0.000000370 -0.000001639 -0.000001212 17 6 -0.000000457 -0.000002753 -0.000001811 18 6 -0.000000131 -0.000001444 -0.000001036 19 6 -0.000000329 0.000001098 0.000000800 20 6 -0.000000222 -0.000000828 -0.000000542 21 6 -0.000001020 -0.000001288 -0.000000749 22 6 -0.000001091 -0.000000669 -0.000000217 23 6 -0.000000238 0.000000388 0.000000355 24 6 0.000000568 0.000000869 0.000000479 25 6 0.000000500 0.000000280 0.000000036 26 6 0.000000638 0.000000379 0.000000112 27 6 0.000001458 0.000001412 0.000000630 28 6 0.000001766 0.000001836 0.000000783 29 6 0.000001382 0.000001148 0.000000498 30 6 0.000000755 0.000000010 -0.000000156 31 6 0.000000340 -0.000000279 -0.000000464 32 1 -0.000003010 0.000002931 0.000002844 33 1 -0.000002079 0.000000869 0.000001138 34 1 0.000000453 0.000000495 0.000000245 35 1 0.000000471 -0.000001877 -0.000001461 36 1 -0.000000905 -0.000003288 -0.000002159 37 1 -0.000001609 -0.000002154 -0.000001146 38 1 -0.000001667 -0.000001042 -0.000000317 39 1 0.000001134 0.000001740 0.000000959 40 1 0.000001198 0.000000613 0.000000156 41 1 0.000001645 0.000001953 0.000001028 42 1 0.000001745 0.000001452 0.000000628 43 1 0.000000512 -0.000000573 -0.000000503 44 1 -0.000001779 -0.000000976 -0.000000251 45 1 -0.000001715 -0.000000667 -0.000000026 46 1 0.000002812 -0.000000307 -0.000000901 47 1 0.000002841 -0.000001773 -0.000001976 48 1 0.000002774 -0.000000755 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000045 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= 3.68D-11 DEPred=-8.28D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.24596167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00000 0.00000 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80358 0.00000 0.00000 0.00001 0.00001 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00001 0.00001 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00001 0.00001 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.528602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785557 2.824374 3 9 0 2.437555 9.519137 0.032418 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078647 10.843444 5.978890 7 7 0 2.756056 12.416618 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289774 11.927158 10 6 0 3.051728 11.639094 5.571727 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311801 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020132 4.760551 11.221765 20 6 0 0.115652 6.462882 8.663408 21 6 0 -0.086658 6.433755 10.050954 22 6 0 0.860680 5.874088 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257463 5.370843 8.971707 25 6 0 1.301100 5.929652 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782143 10.938185 0.849596 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009167 11.663280 6.073706 33 1 0 0.888004 12.447578 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099966 8.970158 37 1 0 -0.983360 6.870279 10.480065 38 1 0 0.701963 5.856555 11.966867 39 1 0 3.172415 4.956756 8.560392 40 1 0 1.461720 5.952132 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507700 10.988528 -0.889979 43 1 0 -1.569449 11.556202 0.430763 44 1 0 -0.968703 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892660 5.497197 2.810641 0.000000 6 N 5.873976 5.190199 6.102715 3.050001 1.348857 7 N 7.592663 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624358 13.066383 8.946687 10.038203 10 C 7.160624 5.850437 5.962832 3.965369 2.078518 11 C 6.566327 4.031927 4.998054 3.704683 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782499 6.017755 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876075 24 C 6.290490 9.251946 9.856554 5.552313 7.035952 25 C 4.973135 7.936502 8.936845 4.422025 6.025509 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578214 28 C 7.600882 4.085240 1.343368 4.027731 4.584557 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924680 6.600338 4.689058 3.120254 33 H 6.760056 3.424430 4.751316 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663762 11.308069 6.518869 7.163512 38 H 6.780963 10.743012 12.603882 7.916836 8.661676 39 H 7.116278 9.699079 9.699570 5.747080 7.376923 40 H 4.908823 7.322816 7.945542 3.584577 5.552003 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128066 2.311030 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385690 6.632688 3.925127 5.936079 48 H 4.644693 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019415 11.061528 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746162 0.000000 11 C 2.204717 1.319584 5.592610 11.178428 2.084132 12 C 2.423553 3.593246 3.340188 9.959915 3.460160 13 C 3.273616 4.331232 2.941162 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820098 3.160438 10.332964 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928016 17 C 5.933970 7.965186 2.304645 7.761420 7.254172 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085525 10.192694 6.473621 1.162818 8.901589 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643402 3.723888 4.831690 7.550397 22 C 7.094437 9.343245 4.867315 3.508665 8.145977 23 C 7.033801 9.216204 5.076317 2.592560 7.976334 24 C 6.240055 8.360834 4.238350 3.511626 7.175075 25 C 5.423029 7.579012 2.857529 4.834713 6.499637 26 C 3.993677 4.247011 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432373 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789391 5.334115 12.496520 5.381594 32 H 2.099530 2.149401 6.262755 9.416417 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170844 4.892416 1.907554 8.095984 4.262599 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857560 3.347899 7.720115 8.104390 37 H 6.739622 8.973709 4.064446 5.637740 7.944515 38 H 7.913292 10.150579 5.828675 3.485938 8.936273 39 H 6.520243 8.504355 4.881305 3.491963 7.321225 40 H 5.048263 7.074794 2.508213 5.652096 6.090915 41 H 4.104027 4.282644 4.916500 10.620904 4.393504 42 H 7.047715 6.010603 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427547 14.627644 6.913152 44 H 3.256402 3.979086 4.063084 10.900266 4.124872 45 H 2.506532 4.195760 2.736954 9.142503 3.746152 46 H 5.570232 6.812843 2.964517 9.588521 6.541281 47 H 6.602706 7.828141 3.475386 10.541102 7.667525 48 H 6.034199 6.809735 4.161730 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220997 8.882950 8.861722 8.894292 9.233809 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116552 7.394215 7.528692 7.325895 7.875918 23 C 9.111726 7.595085 7.563942 7.518568 7.907952 24 C 8.235268 6.768313 6.540714 6.572196 6.834928 25 C 7.275234 5.577270 5.290902 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499243 6.460298 6.755596 6.299392 7.056412 38 H 9.950474 8.249552 8.489066 8.260851 8.862823 39 H 8.485668 7.238719 6.889352 7.048742 7.169150 40 H 6.736958 5.109253 4.582949 4.582316 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934670 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667662 6.993579 33 H 5.682927 7.575820 7.146218 11.145538 7.982342 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578391 43 H 6.506572 8.755405 8.635982 13.553260 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547183 3.860295 3.476798 8.050771 4.410011 46 H 2.756531 4.804554 4.176143 8.526389 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537851 9.292107 8.082243 7.010789 28 C 10.027328 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742235 8.164425 7.888664 7.145743 6.668364 33 H 8.991491 9.939579 9.986751 9.087204 8.046023 34 H 5.048918 5.935821 5.782127 4.674046 3.489225 35 H 6.796923 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595520 7.334656 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964482 44 H 7.016462 8.170910 8.492081 7.731301 6.503101 45 H 5.328546 6.429545 6.742468 6.043593 4.859882 46 H 6.422611 7.400994 7.263593 6.095651 4.868616 47 H 6.813666 7.961519 8.092944 7.108716 5.797764 48 H 7.822462 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057577 7.125569 33 H 3.000167 3.427935 3.797850 3.820752 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274266 9.082177 10.454843 11.099899 10.456302 38 H 9.984005 10.556227 11.941825 12.773665 12.313376 39 H 8.093599 8.125629 9.411447 10.547158 10.529595 40 H 5.852828 6.089155 7.434671 8.441326 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645569 8.506109 5.201006 5.216192 37 H 9.076262 8.204522 9.175982 5.577203 6.812325 38 H 10.968140 8.909826 10.780418 6.957714 8.937253 39 H 9.388497 7.201473 9.357864 4.970935 8.063244 40 H 7.082240 6.331601 7.461518 2.719885 5.603260 41 H 3.370755 5.081254 3.987908 3.169896 4.529554 42 H 3.392128 7.823583 4.583125 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554314 4.568293 44 H 2.780796 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593531 3.805503 2.543554 3.046174 46 H 4.263643 7.273944 6.122480 2.643127 3.063190 47 H 4.440394 8.506652 6.753647 3.897125 2.522329 48 H 3.087822 7.768076 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276036 5.403240 42 H 11.085206 12.184462 13.844615 11.523562 9.463382 43 H 9.702900 11.103596 13.066254 11.494731 9.198121 44 H 5.982648 7.017731 8.972875 8.257051 6.076008 45 H 4.760343 5.417558 7.242147 6.630645 4.570562 46 H 5.820733 6.868745 8.433162 6.315196 3.972622 47 H 5.435594 7.015762 8.903299 7.514017 5.114671 48 H 6.733540 8.114915 9.912833 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921488492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377748688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000020 -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2125 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000233 -0.000003038 -0.000002114 2 9 -0.000000296 -0.000001463 -0.000000925 3 9 0.000002419 0.000002889 0.000001468 4 8 0.000000722 0.000000736 0.000000427 5 7 -0.000002155 0.000000747 0.000000972 6 7 -0.000002206 0.000001476 0.000001453 7 7 -0.000002675 0.000002187 0.000002288 8 7 0.000000365 -0.000000884 -0.000000878 9 7 -0.000000344 0.000001587 0.000001194 10 6 -0.000002525 0.000002249 0.000002366 11 6 -0.000002251 0.000001171 0.000001455 12 6 -0.000001380 -0.000000328 0.000000042 13 6 0.000000186 -0.000000071 -0.000000119 14 6 0.000000826 -0.000001211 -0.000001081 15 6 0.000002407 -0.000000995 -0.000001321 16 6 0.000000330 -0.000001611 -0.000001265 17 6 -0.000000588 -0.000002582 -0.000001763 18 6 -0.000000142 -0.000001541 -0.000001041 19 6 -0.000000453 0.000001125 0.000000707 20 6 -0.000000172 -0.000000861 -0.000000565 21 6 -0.000000972 -0.000001326 -0.000000603 22 6 -0.000000897 -0.000000742 -0.000000289 23 6 -0.000000228 0.000000395 0.000000399 24 6 0.000000505 0.000000882 0.000000652 25 6 0.000000659 0.000000215 0.000000053 26 6 0.000000675 0.000000283 0.000000031 27 6 0.000001341 0.000001435 0.000000717 28 6 0.000001748 0.000001796 0.000000918 29 6 0.000001469 0.000001127 0.000000420 30 6 0.000000736 0.000000020 -0.000000167 31 6 0.000000376 -0.000000410 -0.000000282 32 1 -0.000002986 0.000002974 0.000002865 33 1 -0.000002070 0.000000884 0.000001147 34 1 0.000000591 0.000000462 0.000000205 35 1 0.000000448 -0.000001888 -0.000001463 36 1 -0.000000913 -0.000003306 -0.000002120 37 1 -0.000001641 -0.000002131 -0.000001129 38 1 -0.000001677 -0.000001032 -0.000000371 39 1 0.000001088 0.000001743 0.000000960 40 1 0.000001179 0.000000613 0.000000126 41 1 0.000001613 0.000002010 0.000001019 42 1 0.000001742 0.000001464 0.000000605 43 1 0.000000454 -0.000000547 -0.000000521 44 1 -0.000001784 -0.000000939 -0.000000269 45 1 -0.000001729 -0.000000689 -0.000000073 46 1 0.000002800 -0.000000311 -0.000000918 47 1 0.000002848 -0.000001788 -0.000001984 48 1 0.000002789 -0.000000777 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001411 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 0.000000047 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= -9.55D-12 DEPred=-4.53D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.78778326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.919263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972916 6.691895 2 9 0 -2.042504 10.785544 2.824361 3 9 0 2.437563 9.519136 0.032424 4 8 0 1.047525 8.397431 4.476822 5 7 0 1.088603 11.135388 5.110542 6 7 0 2.078624 10.843470 5.978907 7 7 0 2.756049 12.416627 4.498237 8 7 0 -0.525810 7.362372 6.471547 9 7 0 3.815698 4.289733 11.927140 10 6 0 3.051709 11.639117 5.571746 11 6 0 1.512231 12.064741 4.232920 12 6 0 -0.149034 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367142 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294503 8.052839 18 6 0 -0.885712 7.039721 7.759749 19 6 0 3.020128 4.760519 11.221751 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433762 10.050955 22 6 0 0.860689 5.874084 10.893466 23 6 0 2.039614 5.337478 10.355796 24 6 0 2.257454 5.370817 8.971697 25 6 0 1.301093 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361941 10.624944 0.121472 30 6 0 -0.782145 10.938168 0.849586 31 6 0 -0.919450 10.450133 2.139852 32 1 0 4.009141 11.663310 6.073737 33 1 0 0.888010 12.447572 3.438004 34 1 0 0.883796 7.976154 5.342368 35 1 0 -2.247597 8.940680 4.114301 36 1 0 -2.738604 7.100011 8.970174 37 1 0 -0.983341 6.870298 10.480070 38 1 0 0.701978 5.856555 11.966864 39 1 0 3.172397 4.956717 8.560377 40 1 0 1.461707 5.952113 7.064897 41 1 0 1.964094 8.734178 2.460253 42 1 0 0.507702 10.988509 -0.889986 43 1 0 -1.569454 11.556178 0.430747 44 1 0 -0.968715 11.062318 4.851976 45 1 0 -0.299208 10.072565 6.164123 46 1 0 -0.480891 6.483537 3.640661 47 1 0 -2.257135 6.472962 3.592364 48 1 0 -1.339859 7.401344 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876310 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402617 3.892665 5.497203 2.810639 0.000000 6 N 5.873943 5.190203 6.102733 3.050005 1.348857 7 N 7.592636 5.337453 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323691 9 N 9.347558 12.624368 13.066375 8.946687 10.038229 10 C 7.160592 5.850446 5.962850 3.965368 2.078519 11 C 6.566305 4.031937 4.998051 3.704673 1.346617 12 C 4.052636 3.011241 5.787040 2.423316 1.439971 13 C 4.016562 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288837 9.528505 4.955536 5.850732 18 C 2.542776 6.302968 8.769447 4.044551 5.262196 19 C 8.187575 11.508575 12.173120 7.912797 9.039724 20 C 3.981366 7.578753 9.445941 4.705142 5.949939 21 C 4.703011 8.659505 10.782491 6.017749 6.920562 22 C 6.077384 9.882379 11.564392 6.897501 7.821475 23 C 6.762400 10.152222 11.145252 6.701485 7.876095 24 C 6.290489 9.251953 9.856550 5.552317 7.035979 25 C 4.973135 7.936507 8.936842 4.422029 6.025531 26 C 5.250405 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621154 2.353497 4.939727 5.067485 30 C 6.915760 2.347666 3.612191 4.791646 4.657718 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942116 6.924690 6.600364 4.689059 3.120255 33 H 6.760041 3.424443 4.751298 4.184284 2.135286 34 H 4.108079 4.774543 5.743735 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017332 6.769678 37 H 4.429222 8.663766 11.308060 6.518861 7.163503 38 H 6.780965 10.743019 12.603873 7.916830 8.661680 39 H 7.116277 9.699087 9.699568 5.747087 7.376959 40 H 4.908821 7.322820 7.945541 3.584587 5.552031 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353748 2.558719 4.512693 5.761683 5.398409 44 H 4.128047 2.311027 6.100182 3.362675 2.074790 45 H 3.458515 3.834243 6.737501 2.732535 2.040991 46 H 4.225578 4.648896 5.545413 2.588090 5.124800 47 H 3.521833 4.385687 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375364 6.341138 0.000000 9 N 9.019444 11.061549 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746187 0.000000 11 C 2.204717 1.319584 5.592614 11.178450 2.084132 12 C 2.423553 3.593246 3.340199 9.959941 3.460160 13 C 3.273620 4.331230 2.941165 9.944820 4.230188 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160427 10.332942 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933940 7.965161 2.304646 7.761420 7.254141 18 C 5.140739 7.267118 1.375900 6.858049 6.437786 19 C 8.085551 10.192711 6.473620 1.162818 8.901610 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643394 3.723888 4.831690 7.550384 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033821 9.216216 5.076317 2.592560 7.976348 24 C 6.240088 8.360854 4.238349 3.511625 7.175102 25 C 5.423054 7.579026 2.857528 4.834712 6.499656 26 C 3.993688 4.247016 4.401535 11.272725 4.574384 27 C 4.331005 4.251177 5.169163 11.432371 4.625708 28 C 5.405813 4.795039 6.524592 12.744362 5.455667 29 C 6.107724 5.300750 7.194159 13.836081 6.161890 30 C 5.873917 5.293139 6.667718 13.713280 6.122791 31 C 4.886871 4.789402 5.334116 12.496526 5.381606 32 H 2.099530 2.149402 6.262755 9.416442 1.081321 33 H 3.232165 2.148167 6.087735 12.132070 3.144527 34 H 3.170852 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318466 10.928646 6.122774 36 H 6.794619 8.857530 3.347899 7.720115 8.104352 37 H 6.739599 8.973691 4.064447 5.637740 7.944489 38 H 7.913287 10.150574 5.828676 3.485938 8.936263 39 H 6.520290 8.504386 4.881303 3.491962 7.321266 40 H 5.048300 7.074815 2.508211 5.652096 6.090946 41 H 4.104041 4.282639 4.916497 10.620898 4.393514 42 H 7.047732 6.010619 8.270984 14.835605 6.974901 43 H 6.678212 5.999569 7.427548 14.627650 6.913169 44 H 3.256401 3.979089 4.063099 10.900297 4.124873 45 H 2.506529 4.195760 2.736969 9.142536 3.746151 46 H 5.570236 6.812839 2.964503 9.588492 6.541281 47 H 6.602707 7.828140 3.475375 10.541076 7.667525 48 H 6.034204 6.809735 4.161721 11.278795 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552178 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150882 4.730086 4.783748 3.914677 4.694592 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221016 8.882974 8.861727 8.894289 9.233789 20 C 7.277393 5.294035 5.231030 4.918119 5.468130 21 C 8.253112 6.317521 6.466842 6.131351 6.768045 22 C 9.116557 7.394229 7.528693 7.325894 7.875906 23 C 9.111741 7.595106 7.563947 7.518565 7.907934 24 C 8.235289 6.768338 6.540721 6.572193 6.834907 25 C 7.275249 5.577292 5.290908 5.211967 5.527397 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072157 5.684336 5.842791 4.953398 5.700145 37 H 8.499235 6.460299 6.755594 6.299393 7.056410 38 H 9.950476 8.249564 8.489067 8.260851 8.862813 39 H 8.485696 7.238749 6.889361 7.048738 7.169124 40 H 6.736978 5.109278 4.582958 4.582311 4.738364 41 H 3.799892 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218077 5.720986 10.219637 6.713636 27 C 4.871667 7.220419 6.527386 10.446379 7.324444 28 C 6.132547 8.521001 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709679 7.846612 6.941167 8.667682 6.993573 33 H 5.682925 7.575809 7.146217 11.145556 7.982348 34 H 2.442890 4.162612 3.138757 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859638 42 H 7.645709 10.047732 9.610018 13.848982 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095146 4.964204 9.808036 6.071052 45 H 2.547179 3.860276 3.476802 8.050803 4.410027 46 H 2.756530 4.804559 4.176135 8.526362 5.058090 47 H 2.705174 4.535848 4.423699 9.433425 5.598724 48 H 3.435112 5.728540 5.400638 10.196869 6.507673 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292104 8.082242 7.010788 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119142 9.086599 7.831769 32 H 7.742216 8.164415 7.888677 7.145771 6.668384 33 H 8.991495 9.939588 9.986765 9.087222 8.046036 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192448 8.973111 8.595515 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255783 11.218367 9.964484 44 H 7.016478 8.170930 8.492107 7.731329 6.503125 45 H 5.328558 6.429564 6.742497 6.043627 4.859912 46 H 6.422598 7.400976 7.263569 6.095623 4.868591 47 H 6.813659 7.961506 8.092922 7.108689 5.797740 48 H 7.822455 8.914988 8.895384 7.770271 6.493753 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547456 5.460637 6.260302 7.057601 7.125589 33 H 3.000160 3.427920 3.797836 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272184 8.295802 9.591879 10.016889 9.192558 37 H 8.274263 9.082171 10.454837 11.099896 10.456303 38 H 9.984004 10.556222 11.941819 12.773663 12.313378 39 H 8.093604 8.125631 9.411447 10.547159 10.529599 40 H 5.852832 6.089156 7.434671 8.441326 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012121 5.443940 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822144 8.645525 8.506094 5.200998 5.216192 37 H 9.076262 8.204487 9.175981 5.577195 6.812330 38 H 10.968143 8.909808 10.780425 6.957708 8.937257 39 H 9.388502 7.201521 9.357886 4.970943 8.063243 40 H 7.082243 6.331634 7.461533 2.719895 5.603257 41 H 3.370755 5.081269 3.987888 3.169894 4.529554 42 H 3.392128 7.823610 4.583121 6.932386 6.068621 43 H 2.137027 7.935714 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543564 3.046170 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768082 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745221 10.012457 7.276037 5.403242 42 H 11.085201 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103599 13.066259 11.494735 9.198122 44 H 5.982637 7.017741 8.972894 8.257082 6.076032 45 H 4.760320 5.417560 7.242163 6.630684 4.570595 46 H 5.820740 6.868737 8.433145 6.315164 3.972593 47 H 5.435609 7.015762 8.903289 7.513985 5.114641 48 H 6.733548 8.114913 9.912823 8.025286 5.639143 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465203 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921992057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378252220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2339 1310. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000333 -0.000003044 -0.000002112 2 9 -0.000000340 -0.000001426 -0.000000983 3 9 0.000002417 0.000002888 0.000001473 4 8 0.000000669 0.000000871 0.000000383 5 7 -0.000001806 0.000000614 0.000001007 6 7 -0.000002307 0.000001240 0.000001599 7 7 -0.000002688 0.000002259 0.000002247 8 7 0.000000349 -0.000000968 -0.000000616 9 7 -0.000000299 0.000001549 0.000001246 10 6 -0.000002818 0.000002277 0.000002178 11 6 -0.000002199 0.000001341 0.000001427 12 6 -0.000001385 -0.000000325 0.000000166 13 6 0.000000248 -0.000000152 -0.000000136 14 6 0.000000868 -0.000001205 -0.000001072 15 6 0.000002418 -0.000001028 -0.000001318 16 6 0.000000411 -0.000001639 -0.000001226 17 6 -0.000000450 -0.000002763 -0.000001784 18 6 -0.000000129 -0.000001445 -0.000001052 19 6 -0.000000228 0.000001039 0.000000888 20 6 -0.000000210 -0.000000840 -0.000000561 21 6 -0.000001029 -0.000001278 -0.000000753 22 6 -0.000001141 -0.000000646 -0.000000187 23 6 -0.000000268 0.000000407 0.000000358 24 6 0.000000559 0.000000883 0.000000390 25 6 0.000000471 0.000000290 0.000000025 26 6 0.000000682 0.000000352 0.000000087 27 6 0.000001422 0.000001427 0.000000642 28 6 0.000001744 0.000001831 0.000000818 29 6 0.000001426 0.000001127 0.000000484 30 6 0.000000756 0.000000023 -0.000000184 31 6 0.000000381 -0.000000325 -0.000000415 32 1 -0.000003019 0.000002928 0.000002839 33 1 -0.000002080 0.000000869 0.000001139 34 1 0.000000471 0.000000506 0.000000219 35 1 0.000000464 -0.000001872 -0.000001459 36 1 -0.000000910 -0.000003293 -0.000002155 37 1 -0.000001613 -0.000002152 -0.000001142 38 1 -0.000001665 -0.000001044 -0.000000306 39 1 0.000001157 0.000001731 0.000000958 40 1 0.000001202 0.000000613 0.000000166 41 1 0.000001625 0.000001965 0.000001018 42 1 0.000001742 0.000001457 0.000000625 43 1 0.000000491 -0.000000557 -0.000000510 44 1 -0.000001749 -0.000000989 -0.000000239 45 1 -0.000001705 -0.000000659 -0.000000047 46 1 0.000002799 -0.000000299 -0.000000904 47 1 0.000002829 -0.000001782 -0.000001974 48 1 0.000002773 -0.000000756 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001411 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 0.000000043 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= -3.77D-11 DEPred=-6.92D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.36507152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.997137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996301 7.972885 6.691884 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397418 4.476814 5 7 0 1.088615 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978891 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289771 11.927157 10 6 0 3.051727 11.639096 5.571728 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166103 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367154 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759746 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462882 8.663408 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849595 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073708 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738617 7.099969 8.970159 37 1 0 -0.983358 6.870283 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172412 4.956751 8.560390 40 1 0 1.461718 5.952129 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430761 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299191 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402641 3.892661 5.497197 2.810641 0.000000 6 N 5.873974 5.190199 6.102715 3.050001 1.348857 7 N 7.592661 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347557 12.624359 13.066383 8.946687 10.038205 10 C 7.160622 5.850438 5.962832 3.965370 2.078518 11 C 6.566325 4.031928 4.998054 3.704683 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016570 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745291 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288842 9.528510 4.955543 5.850751 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173126 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882373 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583104 1.357314 4.071554 3.680218 3.650590 32 H 7.942149 6.924681 6.600339 4.689058 3.120254 33 H 6.760055 3.424431 4.751314 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199918 10.607938 6.017340 6.769701 37 H 4.429220 8.663762 11.308068 6.518868 7.163510 38 H 6.780963 10.743012 12.603881 7.916835 8.661676 39 H 7.116278 9.699080 9.699571 5.747081 7.376927 40 H 4.908822 7.322817 7.945543 3.584579 5.552006 41 H 6.564433 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128064 2.311030 6.100185 3.362675 2.074789 45 H 3.458544 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521811 4.385689 6.632689 3.925127 5.936079 48 H 4.644694 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373359 1.303110 8.881513 5.928016 17 C 5.933968 7.965184 2.304645 7.761420 7.254170 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085527 10.192696 6.473621 1.162818 8.901591 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723888 4.831690 7.550396 22 C 7.094436 9.343245 4.867315 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240059 8.360836 4.238350 3.511626 7.175079 25 C 5.423031 7.579014 2.857529 4.834713 6.499640 26 C 3.993678 4.247012 4.401534 11.272723 4.574375 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405797 4.795032 6.524594 12.744365 5.455650 29 C 6.107709 5.300737 7.194160 13.836081 6.161871 30 C 5.873905 5.293124 6.667718 13.713277 6.122775 31 C 4.886862 4.789391 5.334116 12.496521 5.381595 32 H 2.099530 2.149401 6.262755 9.416420 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892416 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794654 8.857558 3.347899 7.720114 8.104387 37 H 6.739619 8.973706 4.064446 5.637740 7.944512 38 H 7.913290 10.150578 5.828675 3.485938 8.936271 39 H 6.520248 8.504359 4.881305 3.491963 7.321230 40 H 5.048268 7.074797 2.508213 5.652096 6.090920 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974881 43 H 6.678201 5.999552 7.427548 14.627645 6.913153 44 H 3.256401 3.979087 4.063085 10.900268 4.124872 45 H 2.506531 4.195760 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588519 6.541281 47 H 6.602706 7.828142 3.475386 10.541100 7.667525 48 H 6.034199 6.809735 4.161730 11.278816 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349269 19 C 10.220999 8.882952 8.861722 8.894292 9.233808 20 C 7.277390 5.294024 5.231029 4.918120 5.468140 21 C 8.253112 6.317513 6.466842 6.131351 6.768052 22 C 9.116552 7.394216 7.528692 7.325895 7.875918 23 C 9.111727 7.595087 7.563943 7.518568 7.907951 24 C 8.235271 6.768315 6.540715 6.572196 6.834927 25 C 7.275236 5.577273 5.290903 5.211970 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591784 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072177 5.684351 5.842799 4.953398 5.700138 37 H 8.499241 6.460297 6.755596 6.299391 7.056413 38 H 9.950473 8.249552 8.489066 8.260851 8.862823 39 H 8.485672 7.238722 6.889353 7.048742 7.169148 40 H 6.736961 5.109256 4.582951 4.582316 4.738386 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119752 43 H 4.920551 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521005 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196121 7.934670 12.657107 9.049311 31 C 4.511316 6.823773 6.573835 11.418089 7.715333 32 H 6.709688 7.846644 6.941182 8.667664 6.993579 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120242 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375472 5.095152 4.964197 9.808009 6.071036 45 H 2.547183 3.860293 3.476799 8.050773 4.410012 46 H 2.756531 4.804555 4.176142 8.526387 5.058105 47 H 2.705173 4.535837 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963624 7.864571 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377762 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388505 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888665 7.145746 6.668367 33 H 8.991491 9.939579 9.986752 9.087207 8.046025 34 H 5.048918 5.935821 5.782127 4.674047 3.489226 35 H 6.796923 8.063652 8.385672 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964482 44 H 7.016463 8.170910 8.492083 7.731304 6.503103 45 H 5.328546 6.429546 6.742470 6.043596 4.859885 46 H 6.422611 7.400994 7.263592 6.095649 4.868615 47 H 6.813666 7.961518 8.092943 7.108714 5.797762 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260280 7.057578 7.125570 33 H 3.000166 3.427934 3.797848 3.820751 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591884 10.016894 9.192564 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089156 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008662 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443943 48 H 2.666550 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752647 3.499155 0.000000 36 H 7.822150 8.645566 8.506107 5.201006 5.216192 37 H 9.076261 8.204518 9.175981 5.577202 6.812325 38 H 10.968140 8.909823 10.780417 6.957713 8.937253 39 H 9.388498 7.201479 9.357867 4.970936 8.063245 40 H 7.082242 6.331606 7.461521 2.719886 5.603260 41 H 3.370755 5.081255 3.987906 3.169895 4.529554 42 H 3.392128 7.823585 4.583124 6.932386 6.068623 43 H 2.137027 7.935695 3.984625 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273945 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195427 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463383 43 H 9.702900 11.103596 13.066254 11.494732 9.198122 44 H 5.982647 7.017731 8.972875 8.257054 6.076011 45 H 4.760342 5.417557 7.242147 6.630649 4.570566 46 H 5.820734 6.868745 8.433161 6.315194 3.972620 47 H 5.435595 7.015762 8.903299 7.514015 5.114669 48 H 6.733541 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921341473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377601680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3567 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 365. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000139 -0.000003058 -0.000002135 2 9 -0.000000288 -0.000001463 -0.000000938 3 9 0.000002446 0.000002884 0.000001444 4 8 0.000000694 0.000000736 0.000000437 5 7 -0.000002136 0.000000784 0.000000954 6 7 -0.000002243 0.000001474 0.000001436 7 7 -0.000002646 0.000002208 0.000002271 8 7 0.000000369 -0.000000835 -0.000001041 9 7 -0.000000417 0.000001632 0.000001127 10 6 -0.000002510 0.000002244 0.000002378 11 6 -0.000002323 0.000001115 0.000001478 12 6 -0.000001385 -0.000000328 0.000000045 13 6 0.000000192 -0.000000024 -0.000000153 14 6 0.000000798 -0.000001217 -0.000001027 15 6 0.000002408 -0.000000992 -0.000001326 16 6 0.000000261 -0.000001589 -0.000001290 17 6 -0.000000680 -0.000002547 -0.000001771 18 6 -0.000000171 -0.000001569 -0.000000934 19 6 -0.000000201 0.000000973 0.000000927 20 6 -0.000000157 -0.000000863 -0.000000575 21 6 -0.000000989 -0.000001324 -0.000000557 22 6 -0.000000977 -0.000000707 -0.000000254 23 6 -0.000000331 0.000000457 0.000000323 24 6 0.000000521 0.000000885 0.000000551 25 6 0.000000690 0.000000205 0.000000030 26 6 0.000000724 0.000000278 -0.000000006 27 6 0.000001267 0.000001454 0.000000761 28 6 0.000001746 0.000001773 0.000000971 29 6 0.000001487 0.000001128 0.000000386 30 6 0.000000689 0.000000034 -0.000000145 31 6 0.000000426 -0.000000458 -0.000000223 32 1 -0.000002974 0.000002975 0.000002871 33 1 -0.000002056 0.000000890 0.000001155 34 1 0.000000609 0.000000468 0.000000196 35 1 0.000000474 -0.000001915 -0.000001457 36 1 -0.000000915 -0.000003317 -0.000002097 37 1 -0.000001654 -0.000002124 -0.000001126 38 1 -0.000001668 -0.000001037 -0.000000345 39 1 0.000001120 0.000001728 0.000000964 40 1 0.000001181 0.000000615 0.000000099 41 1 0.000001610 0.000002019 0.000001006 42 1 0.000001743 0.000001473 0.000000588 43 1 0.000000446 -0.000000538 -0.000000529 44 1 -0.000001751 -0.000000956 -0.000000255 45 1 -0.000001726 -0.000000684 -0.000000087 46 1 0.000002794 -0.000000312 -0.000000924 47 1 0.000002854 -0.000001788 -0.000001988 48 1 0.000002788 -0.000000786 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000052 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= 4.27D-11 DEPred=-6.00D-12 R=-7.13D+00 Trust test=-7.13D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.05913461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.989029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972918 6.691895 2 9 0 -2.042504 10.785543 2.824361 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088602 11.135389 5.110542 6 7 0 2.078623 10.843472 5.978908 7 7 0 2.756048 12.416629 4.498238 8 7 0 -0.525810 7.362372 6.471547 9 7 0 3.815698 4.289729 11.927139 10 6 0 3.051708 11.639119 5.571747 11 6 0 1.512230 12.064742 4.232920 12 6 0 -0.149035 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294505 8.052839 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760517 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086645 6.433763 10.050955 22 6 0 0.860690 5.874085 10.893466 23 6 0 2.039614 5.337476 10.355796 24 6 0 2.257453 5.370814 8.971696 25 6 0 1.301093 5.929636 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938166 0.849585 31 6 0 -0.919450 10.450133 2.139852 32 1 0 4.009140 11.663313 6.073739 33 1 0 0.888010 12.447572 3.438003 34 1 0 0.883797 7.976154 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738603 7.100014 8.970175 37 1 0 -0.983339 6.870301 10.480071 38 1 0 0.701980 5.856556 11.966864 39 1 0 3.172396 4.956713 8.560375 40 1 0 1.461706 5.952110 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988508 -0.889986 43 1 0 -1.569455 11.556177 0.430746 44 1 0 -0.968715 11.062318 4.851975 45 1 0 -0.299209 10.072566 6.164122 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257134 6.472961 3.592365 48 1 0 -1.339858 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402615 3.892665 5.497203 2.810639 0.000000 6 N 5.873941 5.190203 6.102734 3.050006 1.348857 7 N 7.592634 5.337453 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624369 13.066375 8.946687 10.038232 10 C 7.160590 5.850446 5.962851 3.965368 2.078519 11 C 6.566303 4.031938 4.998050 3.704673 1.346617 12 C 4.052635 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850731 18 C 2.542776 6.302968 8.769447 4.044551 5.262196 19 C 8.187576 11.508576 12.173119 7.912798 9.039726 20 C 3.981366 7.578753 9.445941 4.705142 5.949940 21 C 4.703011 8.659505 10.782490 6.017748 6.920561 22 C 6.077384 9.882379 11.564391 6.897500 7.821476 23 C 6.762400 10.152223 11.145251 6.701485 7.876097 24 C 6.290489 9.251953 9.856550 5.552317 7.035982 25 C 4.973135 7.936507 8.936841 4.422029 6.025533 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067485 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942115 6.924690 6.600365 4.689059 3.120255 33 H 6.760040 3.424443 4.751297 4.184283 2.135286 34 H 4.108079 4.774543 5.743734 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017332 6.769676 37 H 4.429222 8.663766 11.308059 6.518860 7.163502 38 H 6.780965 10.743020 12.603872 7.916829 8.661680 39 H 7.116277 9.699087 9.699568 5.747088 7.376963 40 H 4.908821 7.322820 7.945541 3.584588 5.552034 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128046 2.311027 6.100181 3.362675 2.074790 45 H 3.458513 3.834243 6.737501 2.732535 2.040991 46 H 4.225579 4.648896 5.545413 2.588090 5.124800 47 H 3.521834 4.385687 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019447 11.061551 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746190 0.000000 11 C 2.204717 1.319584 5.592614 11.178452 2.084132 12 C 2.423553 3.593246 3.340200 9.959943 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332941 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933938 7.965160 2.304646 7.761421 7.254140 18 C 5.140739 7.267118 1.375900 6.858050 6.437786 19 C 8.085553 10.192713 6.473620 1.162818 8.901612 20 C 5.499940 7.730938 2.454549 5.391183 6.706131 21 C 6.380869 8.643394 3.723888 4.831690 7.550384 22 C 7.094439 9.343244 4.867315 3.508665 8.145973 23 C 7.033823 9.216217 5.076317 2.592560 7.976350 24 C 6.240091 8.360857 4.238349 3.511625 7.175105 25 C 5.423057 7.579028 2.857528 4.834713 6.499659 26 C 3.993688 4.247017 4.401535 11.272726 4.574384 27 C 4.331005 4.251177 5.169163 11.432371 4.625708 28 C 5.405813 4.795040 6.524592 12.744361 5.455668 29 C 6.107725 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713281 6.122792 31 C 4.886871 4.789403 5.334116 12.496527 5.381607 32 H 2.099530 2.149402 6.262755 9.416445 1.081321 33 H 3.232165 2.148167 6.087736 12.132072 3.144527 34 H 3.170852 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794617 8.857528 3.347900 7.720116 8.104350 37 H 6.739597 8.973689 4.064448 5.637740 7.944487 38 H 7.913286 10.150573 5.828676 3.485938 8.936262 39 H 6.520295 8.504390 4.881304 3.491962 7.321271 40 H 5.048304 7.074818 2.508211 5.652096 6.090950 41 H 4.104041 4.282640 4.916497 10.620898 4.393514 42 H 7.047732 6.010619 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427548 14.627651 6.913170 44 H 3.256400 3.979089 4.063099 10.900299 4.124873 45 H 2.506529 4.195760 2.736970 9.142539 3.746150 46 H 5.570236 6.812839 2.964502 9.588490 6.541281 47 H 6.602707 7.828140 3.475374 10.541074 7.667525 48 H 6.034204 6.809736 4.161720 11.278794 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730086 4.783748 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221018 8.882976 8.861728 8.894289 9.233788 20 C 7.277394 5.294035 5.231031 4.918119 5.468129 21 C 8.253112 6.317521 6.466842 6.131351 6.768044 22 C 9.116558 7.394230 7.528694 7.325894 7.875906 23 C 9.111742 7.595108 7.563948 7.518565 7.907933 24 C 8.235291 6.768340 6.540722 6.572193 6.834905 25 C 7.275251 5.577294 5.290909 5.211966 5.527395 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579650 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072155 5.684335 5.842791 4.953398 5.700146 37 H 8.499234 6.460298 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489066 8.260851 8.862813 39 H 8.485699 7.238752 6.889362 7.048738 7.169122 40 H 6.736981 5.109280 4.582959 4.582311 4.738362 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693796 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709679 7.846610 6.941167 8.667685 6.993574 33 H 5.682925 7.575808 7.146218 11.145558 7.982348 34 H 2.442891 4.162612 3.138757 7.033588 3.729522 35 H 2.120641 4.268976 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553267 9.826391 44 H 3.375474 5.095145 4.964204 9.808038 6.071053 45 H 2.547178 3.860275 3.476802 8.050805 4.410028 46 H 2.756530 4.804559 4.176135 8.526360 5.058089 47 H 2.705174 4.535848 4.423699 9.433423 5.598723 48 H 3.435112 5.728540 5.400638 10.196867 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640946 9.537845 9.292104 8.082242 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742215 8.164415 7.888679 7.145775 6.668387 33 H 8.991495 9.939588 9.986767 9.087224 8.046037 34 H 5.048912 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261087 5.278053 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334654 6.366736 42 H 11.866050 12.850357 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255784 11.218367 9.964484 44 H 7.016478 8.170931 8.492108 7.731331 6.503126 45 H 5.328558 6.429565 6.742499 6.043629 4.859914 46 H 6.422598 7.400975 7.263568 6.095621 4.868589 47 H 6.813659 7.961505 8.092921 7.108687 5.797738 48 H 7.822454 8.914987 8.895383 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260303 7.057602 7.125590 33 H 3.000160 3.427920 3.797836 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016889 9.192558 37 H 8.274262 9.082170 10.454836 11.099896 10.456302 38 H 9.984004 10.556221 11.941818 12.773663 12.313378 39 H 8.093605 8.125631 9.411448 10.547159 10.529599 40 H 5.852832 6.089157 7.434671 8.441326 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645523 8.506093 5.200998 5.216192 37 H 9.076262 8.204485 9.175980 5.577194 6.812331 38 H 10.968143 8.909807 10.780425 6.957708 8.937258 39 H 9.388503 7.201526 9.357889 4.970943 8.063243 40 H 7.082243 6.331638 7.461535 2.719896 5.603257 41 H 3.370755 5.081270 3.987887 3.169894 4.529554 42 H 3.392128 7.823611 4.583121 6.932386 6.068621 43 H 2.137027 7.935714 3.984635 6.554314 4.568290 44 H 2.780793 5.160711 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046170 46 H 4.263642 7.273947 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012456 7.276037 5.403243 42 H 11.085201 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103598 13.066259 11.494735 9.198122 44 H 5.982636 7.017741 8.972894 8.257085 6.076034 45 H 4.760319 5.417559 7.242163 6.630687 4.570598 46 H 5.820741 6.868737 8.433144 6.315161 3.972590 47 H 5.435610 7.015763 8.903289 7.513982 5.114639 48 H 6.733549 8.114913 9.912823 8.025284 5.639141 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465203 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921660532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377920699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2234 196. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000365 -0.000003039 -0.000002101 2 9 -0.000000328 -0.000001429 -0.000000987 3 9 0.000002411 0.000002886 0.000001481 4 8 0.000000697 0.000000875 0.000000365 5 7 -0.000001763 0.000000630 0.000001010 6 7 -0.000002304 0.000001227 0.000001613 7 7 -0.000002718 0.000002259 0.000002230 8 7 0.000000400 -0.000001007 -0.000000539 9 7 -0.000000268 0.000001532 0.000001272 10 6 -0.000002838 0.000002264 0.000002182 11 6 -0.000002181 0.000001351 0.000001420 12 6 -0.000001375 -0.000000331 0.000000162 13 6 0.000000234 -0.000000170 -0.000000109 14 6 0.000000873 -0.000001204 -0.000001092 15 6 0.000002418 -0.000001021 -0.000001312 16 6 0.000000386 -0.000001640 -0.000001200 17 6 -0.000000404 -0.000002769 -0.000001808 18 6 -0.000000130 -0.000001443 -0.000001058 19 6 -0.000000334 0.000001101 0.000000794 20 6 -0.000000218 -0.000000832 -0.000000541 21 6 -0.000001017 -0.000001280 -0.000000798 22 6 -0.000001108 -0.000000660 -0.000000214 23 6 -0.000000247 0.000000397 0.000000359 24 6 0.000000557 0.000000878 0.000000447 25 6 0.000000453 0.000000295 0.000000051 26 6 0.000000636 0.000000367 0.000000118 27 6 0.000001473 0.000001409 0.000000617 28 6 0.000001748 0.000001848 0.000000772 29 6 0.000001390 0.000001137 0.000000509 30 6 0.000000774 0.000000008 -0.000000173 31 6 0.000000334 -0.000000272 -0.000000476 32 1 -0.000003014 0.000002927 0.000002840 33 1 -0.000002082 0.000000871 0.000001137 34 1 0.000000451 0.000000500 0.000000240 35 1 0.000000455 -0.000001862 -0.000001468 36 1 -0.000000902 -0.000003289 -0.000002171 37 1 -0.000001600 -0.000002160 -0.000001148 38 1 -0.000001663 -0.000001045 -0.000000312 39 1 0.000001145 0.000001737 0.000000963 40 1 0.000001201 0.000000612 0.000000173 41 1 0.000001644 0.000001951 0.000001030 42 1 0.000001743 0.000001450 0.000000637 43 1 0.000000510 -0.000000571 -0.000000499 44 1 -0.000001768 -0.000000983 -0.000000249 45 1 -0.000001711 -0.000000672 -0.000000032 46 1 0.000002807 -0.000000302 -0.000000900 47 1 0.000002825 -0.000001781 -0.000001972 48 1 0.000002773 -0.000000750 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000050 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= -3.82D-11 DEPred=-6.99D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.86278062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.747355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996301 7.972885 6.691884 2 9 0 -2.042498 10.785555 2.824372 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397418 4.476814 5 7 0 1.088615 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978891 7 7 0 2.756055 12.416620 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289770 11.927157 10 6 0 3.051726 11.639097 5.571728 11 6 0 1.512233 12.064738 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367154 7.088608 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294473 8.052828 18 6 0 -0.885717 7.039710 7.759746 19 6 0 3.020132 4.760548 11.221764 20 6 0 0.115652 6.462882 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874089 10.893470 23 6 0 2.039615 5.337496 10.355805 24 6 0 2.257462 5.370839 8.971706 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938183 0.849595 31 6 0 -0.919448 10.450143 2.139859 32 1 0 4.009164 11.663283 6.073708 33 1 0 0.888004 12.447577 3.438019 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738616 7.099970 8.970160 37 1 0 -0.983357 6.870284 10.480065 38 1 0 0.701966 5.856558 11.966867 39 1 0 3.172412 4.956749 8.560390 40 1 0 1.461717 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430761 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876320 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402641 3.892661 5.497197 2.810641 0.000000 6 N 5.873974 5.190199 6.102715 3.050001 1.348857 7 N 7.592660 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624359 13.066383 8.946687 10.038206 10 C 7.160622 5.850438 5.962832 3.965370 2.078518 11 C 6.566325 4.031927 4.998053 3.704683 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016570 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745291 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288842 9.528510 4.955542 5.850751 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564399 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035956 25 C 4.973135 7.936503 8.936846 4.422026 6.025513 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422951 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915766 2.347666 3.612191 4.791647 4.657711 31 C 5.583104 1.357314 4.071554 3.680218 3.650589 32 H 7.942149 6.924681 6.600339 4.689059 3.120254 33 H 6.760054 3.424430 4.751313 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199918 10.607938 6.017339 6.769701 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780964 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699572 5.747082 7.376929 40 H 4.908822 7.322818 7.945544 3.584580 5.552008 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128064 2.311030 6.100185 3.362675 2.074789 45 H 3.458544 3.834249 6.737499 2.732532 2.040991 46 H 4.225567 4.648897 5.545414 2.588089 5.124800 47 H 3.521811 4.385689 6.632689 3.925127 5.936079 48 H 4.644694 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019418 11.061532 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746166 0.000000 11 C 2.204717 1.319584 5.592610 11.178431 2.084132 12 C 2.423553 3.593246 3.340189 9.959918 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332962 6.692418 16 C 4.670924 6.373359 1.303110 8.881514 5.928016 17 C 5.933968 7.965184 2.304645 7.761420 7.254170 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085528 10.192697 6.473621 1.162818 8.901592 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723888 4.831690 7.550395 22 C 7.094436 9.343245 4.867315 3.508665 8.145976 23 C 7.033803 9.216206 5.076317 2.592560 7.976336 24 C 6.240060 8.360838 4.238350 3.511626 7.175080 25 C 5.423033 7.579016 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574375 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405797 4.795031 6.524594 12.744365 5.455650 29 C 6.107709 5.300736 7.194160 13.836081 6.161871 30 C 5.873905 5.293124 6.667718 13.713277 6.122774 31 C 4.886862 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416421 1.081321 33 H 3.232166 2.148167 6.087731 12.132053 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794654 8.857557 3.347899 7.720115 8.104387 37 H 6.739618 8.973705 4.064446 5.637740 7.944511 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520250 8.504361 4.881305 3.491963 7.321232 40 H 5.048270 7.074799 2.508213 5.652096 6.090922 41 H 4.104028 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974881 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256401 3.979086 4.063085 10.900269 4.124872 45 H 2.506531 4.195759 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964516 9.588519 6.541282 47 H 6.602706 7.828142 3.475385 10.541100 7.667525 48 H 6.034200 6.809735 4.161730 11.278816 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730098 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349269 19 C 10.220999 8.882952 8.861723 8.894292 9.233808 20 C 7.277391 5.294024 5.231029 4.918120 5.468140 21 C 8.253112 6.317513 6.466842 6.131351 6.768052 22 C 9.116552 7.394216 7.528692 7.325894 7.875918 23 C 9.111728 7.595087 7.563943 7.518567 7.907951 24 C 8.235272 6.768316 6.540715 6.572196 6.834927 25 C 7.275237 5.577273 5.290903 5.211970 5.527414 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079458 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072177 5.684351 5.842799 4.953398 5.700138 37 H 8.499241 6.460296 6.755595 6.299391 7.056413 38 H 9.950472 8.249552 8.489065 8.260851 8.862823 39 H 8.485673 7.238723 6.889354 7.048742 7.169148 40 H 6.736963 5.109257 4.582952 4.582316 4.738386 41 H 3.799900 3.793032 2.719514 3.876426 3.841880 42 H 5.330239 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521005 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196121 7.934670 12.657107 9.049311 31 C 4.511316 6.823773 6.573835 11.418089 7.715333 32 H 6.709688 7.846644 6.941183 8.667665 6.993580 33 H 5.682926 7.575818 7.146218 11.145540 7.982343 34 H 2.442893 4.162618 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506572 8.755405 8.635982 13.553261 9.826390 44 H 3.375471 5.095152 4.964196 9.808009 6.071036 45 H 2.547183 3.860293 3.476799 8.050773 4.410012 46 H 2.756531 4.804555 4.176142 8.526387 5.058104 47 H 2.705173 4.535837 4.423703 9.433448 5.598735 48 H 3.435112 5.728535 5.400642 10.196888 6.507682 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388505 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164424 7.888667 7.145748 6.668369 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796923 8.063652 8.385672 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366738 42 H 11.866053 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170910 8.492083 7.731304 6.503104 45 H 5.328546 6.429545 6.742470 6.043597 4.859886 46 H 6.422611 7.400994 7.263592 6.095649 4.868614 47 H 6.813666 7.961518 8.092942 7.108713 5.797762 48 H 7.822462 8.914999 8.895401 7.770291 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260280 7.057578 7.125570 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591884 10.016894 9.192564 37 H 8.274264 9.082176 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313376 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099216 4.752646 3.499155 0.000000 36 H 7.822150 8.645566 8.506107 5.201006 5.216192 37 H 9.076260 8.204517 9.175980 5.577201 6.812325 38 H 10.968139 8.909823 10.780417 6.957713 8.937253 39 H 9.388498 7.201482 9.357869 4.970937 8.063245 40 H 7.082242 6.331608 7.461522 2.719887 5.603260 41 H 3.370755 5.081256 3.987906 3.169896 4.529554 42 H 3.392128 7.823585 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122479 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702900 11.103595 13.066254 11.494732 9.198122 44 H 5.982646 7.017730 8.972874 8.257055 6.076011 45 H 4.760341 5.417556 7.242147 6.630649 4.570567 46 H 5.820734 6.868745 8.433161 6.315193 3.972619 47 H 5.435595 7.015763 8.903299 7.514014 5.114668 48 H 6.733541 8.114915 9.912833 8.025310 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465205 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921292663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377552864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2059 1008. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000261 -0.000003029 -0.000002122 2 9 -0.000000326 -0.000001453 -0.000000914 3 9 0.000002411 0.000002892 0.000001468 4 8 0.000000703 0.000000722 0.000000445 5 7 -0.000002206 0.000000762 0.000000968 6 7 -0.000002178 0.000001478 0.000001460 7 7 -0.000002662 0.000002168 0.000002316 8 7 0.000000327 -0.000000880 -0.000000873 9 7 -0.000000347 0.000001591 0.000001189 10 6 -0.000002516 0.000002266 0.000002345 11 6 -0.000002245 0.000001161 0.000001449 12 6 -0.000001388 -0.000000352 0.000000039 13 6 0.000000218 -0.000000033 -0.000000123 14 6 0.000000816 -0.000001221 -0.000001086 15 6 0.000002419 -0.000000999 -0.000001325 16 6 0.000000372 -0.000001622 -0.000001254 17 6 -0.000000583 -0.000002580 -0.000001736 18 6 -0.000000113 -0.000001537 -0.000001096 19 6 -0.000000476 0.000001134 0.000000687 20 6 -0.000000165 -0.000000866 -0.000000582 21 6 -0.000000968 -0.000001330 -0.000000592 22 6 -0.000000869 -0.000000757 -0.000000283 23 6 -0.000000223 0.000000395 0.000000411 24 6 0.000000493 0.000000887 0.000000655 25 6 0.000000670 0.000000210 0.000000057 26 6 0.000000729 0.000000258 0.000000017 27 6 0.000001311 0.000001446 0.000000722 28 6 0.000001740 0.000001785 0.000000953 29 6 0.000001506 0.000001111 0.000000403 30 6 0.000000724 0.000000034 -0.000000191 31 6 0.000000412 -0.000000442 -0.000000246 32 1 -0.000002997 0.000002973 0.000002864 33 1 -0.000002074 0.000000891 0.000001146 34 1 0.000000598 0.000000475 0.000000183 35 1 0.000000441 -0.000001890 -0.000001463 36 1 -0.000000924 -0.000003312 -0.000002108 37 1 -0.000001649 -0.000002126 -0.000001123 38 1 -0.000001678 -0.000001029 -0.000000379 39 1 0.000001082 0.000001747 0.000000965 40 1 0.000001177 0.000000612 0.000000138 41 1 0.000001596 0.000002025 0.000001012 42 1 0.000001739 0.000001469 0.000000601 43 1 0.000000438 -0.000000535 -0.000000526 44 1 -0.000001772 -0.000000936 -0.000000267 45 1 -0.000001729 -0.000000689 -0.000000079 46 1 0.000002792 -0.000000306 -0.000000920 47 1 0.000002845 -0.000001788 -0.000001983 48 1 0.000002788 -0.000000779 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 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 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -2.27D-12 DEPred=-6.75D-12 R= 3.37D-01 Trust test= 3.37D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.11358147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.476996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972920 6.691896 2 9 0 -2.042505 10.785542 2.824360 3 9 0 2.437565 9.519137 0.032425 4 8 0 1.047526 8.397433 4.476822 5 7 0 1.088601 11.135389 5.110542 6 7 0 2.078622 10.843473 5.978908 7 7 0 2.756047 12.416629 4.498238 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815697 4.289727 11.927138 10 6 0 3.051707 11.639120 5.571748 11 6 0 1.512229 12.064742 4.232919 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294506 8.052840 18 6 0 -0.885712 7.039722 7.759750 19 6 0 3.020127 4.760515 11.221749 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086644 6.433765 10.050955 22 6 0 0.860691 5.874085 10.893466 23 6 0 2.039614 5.337475 10.355796 24 6 0 2.257452 5.370812 8.971696 25 6 0 1.301092 5.929634 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829054 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938166 0.849585 31 6 0 -0.919451 10.450132 2.139852 32 1 0 4.009138 11.663315 6.073740 33 1 0 0.888010 12.447572 3.438002 34 1 0 0.883797 7.976155 5.342368 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100016 8.970176 37 1 0 -0.983337 6.870304 10.480071 38 1 0 0.701981 5.856558 11.966864 39 1 0 3.172394 4.956709 8.560375 40 1 0 1.461704 5.952108 7.064896 41 1 0 1.964095 8.734180 2.460254 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402613 3.892666 5.497203 2.810639 0.000000 6 N 5.873939 5.190204 6.102735 3.050006 1.348857 7 N 7.592633 5.337454 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347557 12.624369 13.066375 8.946687 10.038233 10 C 7.160588 5.850447 5.962852 3.965368 2.078519 11 C 6.566302 4.031938 4.998050 3.704672 1.346617 12 C 4.052633 3.011241 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807807 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955535 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508577 12.173119 7.912798 9.039727 20 C 3.981366 7.578754 9.445941 4.705142 5.949940 21 C 4.703011 8.659505 10.782490 6.017748 6.920561 22 C 6.077384 9.882379 11.564391 6.897500 7.821475 23 C 6.762400 10.152223 11.145251 6.701485 7.876098 24 C 6.290489 9.251954 9.856550 5.552318 7.035984 25 C 4.973134 7.936508 8.936842 4.422030 6.025535 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942113 6.924690 6.600366 4.689060 3.120255 33 H 6.760039 3.424444 4.751295 4.184282 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607932 6.017331 6.769675 37 H 4.429222 8.663766 11.308058 6.518859 7.163500 38 H 6.780965 10.743019 12.603871 7.916828 8.661680 39 H 7.116277 9.699089 9.699569 5.747090 7.376966 40 H 4.908821 7.322821 7.945542 3.584590 5.552037 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128044 2.311027 6.100181 3.362675 2.074790 45 H 3.458511 3.834243 6.737501 2.732535 2.040991 46 H 4.225580 4.648896 5.545414 2.588090 5.124800 47 H 3.521835 4.385687 6.632687 3.925127 5.936079 48 H 4.644707 3.483509 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019448 11.061553 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746191 0.000000 11 C 2.204717 1.319584 5.592614 11.178453 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933937 7.965159 2.304646 7.761420 7.254138 18 C 5.140738 7.267117 1.375900 6.858049 6.437785 19 C 8.085555 10.192714 6.473620 1.162818 8.901613 20 C 5.499940 7.730938 2.454549 5.391183 6.706130 21 C 6.380868 8.643392 3.723888 4.831690 7.550382 22 C 7.094438 9.343244 4.867315 3.508665 8.145972 23 C 7.033824 9.216218 5.076317 2.592559 7.976351 24 C 6.240094 8.360859 4.238349 3.511625 7.175108 25 C 5.423059 7.579030 2.857528 4.834712 6.499661 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405814 4.795040 6.524592 12.744361 5.455668 29 C 6.107726 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713281 6.122792 31 C 4.886872 4.789403 5.334116 12.496527 5.381607 32 H 2.099530 2.149402 6.262755 9.416447 1.081321 33 H 3.232165 2.148167 6.087736 12.132073 3.144527 34 H 3.170853 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794615 8.857526 3.347899 7.720115 8.104348 37 H 6.739595 8.973687 4.064447 5.637740 7.944484 38 H 7.913285 10.150572 5.828676 3.485938 8.936261 39 H 6.520299 8.504393 4.881303 3.491962 7.321275 40 H 5.048308 7.074821 2.508211 5.652095 6.090953 41 H 4.104042 4.282639 4.916497 10.620898 4.393515 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627651 6.913171 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736971 9.142540 3.746150 46 H 5.570236 6.812839 2.964502 9.588489 6.541281 47 H 6.602707 7.828140 3.475373 10.541072 7.667525 48 H 6.034205 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783747 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221019 8.882977 8.861728 8.894289 9.233787 20 C 7.277394 5.294036 5.231031 4.918118 5.468129 21 C 8.253111 6.317521 6.466841 6.131351 6.768044 22 C 9.116557 7.394230 7.528693 7.325893 7.875905 23 C 9.111743 7.595109 7.563948 7.518565 7.907932 24 C 8.235293 6.768342 6.540723 6.572193 6.834905 25 C 7.275253 5.577296 5.290910 5.211967 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165967 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684333 5.842790 4.953398 5.700146 37 H 8.499232 6.460297 6.755592 6.299393 7.056410 38 H 9.950475 8.249563 8.489066 8.260850 8.862812 39 H 8.485702 7.238754 6.889364 7.048738 7.169121 40 H 6.736983 5.109282 4.582960 4.582311 4.738361 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719538 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823767 6.573834 11.418094 7.715334 32 H 6.709679 7.846608 6.941166 8.667686 6.993573 33 H 5.682925 7.575807 7.146217 11.145559 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268975 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095144 4.964204 9.808039 6.071053 45 H 2.547178 3.860274 3.476802 8.050806 4.410028 46 H 2.756530 4.804560 4.176135 8.526359 5.058088 47 H 2.705174 4.535849 4.423699 9.433422 5.598723 48 H 3.435112 5.728541 5.400638 10.196866 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010789 28 C 10.027322 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388507 10.305497 9.085038 31 C 8.911248 10.036677 10.119143 9.086600 7.831770 32 H 7.742213 8.164414 7.888680 7.145777 6.668389 33 H 8.991494 9.939588 9.986768 9.087225 8.046039 34 H 5.048912 5.935816 5.782127 4.674051 3.489231 35 H 6.796926 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378625 43 H 10.999376 12.151555 12.255784 11.218368 9.964485 44 H 7.016478 8.170931 8.492110 7.731333 6.503128 45 H 5.328558 6.429565 6.742500 6.043631 4.859916 46 H 6.422597 7.400975 7.263567 6.095620 4.868588 47 H 6.813659 7.961505 8.092920 7.108685 5.797737 48 H 7.822454 8.914987 8.895382 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460639 6.260304 7.057603 7.125590 33 H 3.000159 3.427918 3.797834 3.820746 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274261 9.082169 10.454835 11.099895 10.456302 38 H 9.984003 10.556220 11.941818 12.773662 12.313378 39 H 8.093606 8.125633 9.411449 10.547161 10.529600 40 H 5.852834 6.089158 7.434672 8.441328 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793546 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443941 48 H 2.666549 3.209199 3.973681 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645520 8.506092 5.200998 5.216192 37 H 9.076261 8.204481 9.175979 5.577193 6.812330 38 H 10.968142 8.909805 10.780425 6.957707 8.937258 39 H 9.388504 7.201531 9.357891 4.970945 8.063243 40 H 7.082245 6.331642 7.461537 2.719898 5.603257 41 H 3.370755 5.081270 3.987886 3.169894 4.529554 42 H 3.392128 7.823612 4.583120 6.932385 6.068621 43 H 2.137027 7.935715 3.984635 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046170 46 H 4.263642 7.273947 6.122472 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614738 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745219 10.012456 7.276038 5.403244 42 H 11.085200 12.184458 13.844611 11.523563 9.463383 43 H 9.702894 11.103598 13.066258 11.494736 9.198123 44 H 5.982635 7.017740 8.972894 8.257087 6.076037 45 H 4.760318 5.417558 7.242163 6.630690 4.570601 46 H 5.820741 6.868737 8.433144 6.315160 3.972589 47 H 5.435611 7.015763 8.903288 7.513980 5.114637 48 H 6.733549 8.114913 9.912822 8.025283 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921922682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378182843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000335 -0.000003054 -0.000002090 2 9 -0.000000303 -0.000001439 -0.000000995 3 9 0.000002428 0.000002879 0.000001472 4 8 0.000000699 0.000000882 0.000000354 5 7 -0.000001754 0.000000631 0.000001023 6 7 -0.000002314 0.000001221 0.000001610 7 7 -0.000002714 0.000002281 0.000002216 8 7 0.000000395 -0.000000990 -0.000000567 9 7 -0.000000283 0.000001541 0.000001260 10 6 -0.000002848 0.000002246 0.000002189 11 6 -0.000002199 0.000001346 0.000001410 12 6 -0.000001374 -0.000000320 0.000000159 13 6 0.000000220 -0.000000161 -0.000000099 14 6 0.000000872 -0.000001205 -0.000001094 15 6 0.000002409 -0.000001018 -0.000001308 16 6 0.000000375 -0.000001623 -0.000001244 17 6 -0.000000430 -0.000002770 -0.000001791 18 6 -0.000000154 -0.000001442 -0.000001041 19 6 -0.000000210 0.000001029 0.000000901 20 6 -0.000000240 -0.000000830 -0.000000523 21 6 -0.000001038 -0.000001269 -0.000000793 22 6 -0.000001197 -0.000000619 -0.000000188 23 6 -0.000000259 0.000000403 0.000000361 24 6 0.000000581 0.000000877 0.000000359 25 6 0.000000445 0.000000303 0.000000026 26 6 0.000000585 0.000000387 0.000000128 27 6 0.000001488 0.000001397 0.000000621 28 6 0.000001745 0.000001866 0.000000737 29 6 0.000001359 0.000001147 0.000000523 30 6 0.000000786 -0.000000007 -0.000000151 31 6 0.000000321 -0.000000252 -0.000000507 32 1 -0.000003001 0.000002927 0.000002845 33 1 -0.000002080 0.000000871 0.000001142 34 1 0.000000454 0.000000485 0.000000257 35 1 0.000000467 -0.000001866 -0.000001462 36 1 -0.000000897 -0.000003289 -0.000002182 37 1 -0.000001593 -0.000002164 -0.000001147 38 1 -0.000001662 -0.000001048 -0.000000293 39 1 0.000001170 0.000001727 0.000000956 40 1 0.000001209 0.000000612 0.000000152 41 1 0.000001657 0.000001937 0.000001041 42 1 0.000001747 0.000001448 0.000000640 43 1 0.000000521 -0.000000579 -0.000000492 44 1 -0.000001757 -0.000000992 -0.000000247 45 1 -0.000001709 -0.000000670 -0.000000036 46 1 0.000002814 -0.000000309 -0.000000900 47 1 0.000002828 -0.000001780 -0.000001973 48 1 0.000002773 -0.000000749 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000055 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.36D-12 DEPred=-7.48D-12 R=-1.82D-01 Trust test=-1.82D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.42842050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.293782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972883 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078647 10.843445 5.978890 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927158 10 6 0 3.051727 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294471 8.052828 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099967 8.970159 37 1 0 -0.983358 6.870284 10.480065 38 1 0 0.701965 5.856559 11.966867 39 1 0 3.172412 4.956751 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299190 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892661 5.497196 2.810641 0.000000 6 N 5.873976 5.190199 6.102715 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066383 8.946687 10.038204 10 C 7.160623 5.850437 5.962832 3.965370 2.078518 11 C 6.566326 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924681 6.600338 4.689059 3.120254 33 H 6.760056 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743011 12.603881 7.916835 8.661674 39 H 7.116278 9.699080 9.699572 5.747082 7.376927 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928016 17 C 5.933970 7.965185 2.304645 7.761420 7.254171 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085526 10.192695 6.473621 1.162818 8.901591 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723887 4.831690 7.550395 22 C 7.094436 9.343244 4.867314 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240059 8.360837 4.238350 3.511626 7.175079 25 C 5.423032 7.579015 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087731 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857559 3.347899 7.720114 8.104389 37 H 6.739618 8.973705 4.064445 5.637740 7.944511 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520248 8.504360 4.881305 3.491963 7.321230 40 H 5.048268 7.074799 2.508213 5.652096 6.090921 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736955 9.142504 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541282 47 H 6.602706 7.828142 3.475386 10.541102 7.667525 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730099 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253111 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394215 7.528691 7.325894 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907952 24 C 8.235271 6.768315 6.540715 6.572197 6.834928 25 C 7.275237 5.577272 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499240 6.460295 6.755595 6.299391 7.056413 38 H 9.950472 8.249551 8.489065 8.260851 8.862824 39 H 8.485672 7.238722 6.889354 7.048743 7.169149 40 H 6.736962 5.109256 4.582952 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667664 6.993580 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095153 4.964196 9.808008 6.071036 45 H 2.547183 3.860294 3.476799 8.050772 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400643 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652763 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888665 7.145747 6.668368 33 H 8.991490 9.939578 9.986752 9.087207 8.046025 34 H 5.048918 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492082 7.731303 6.503103 45 H 5.328545 6.429544 6.742469 6.043595 4.859884 46 H 6.422612 7.400995 7.263594 6.095650 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192565 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645568 8.506108 5.201006 5.216192 37 H 9.076260 8.204517 9.175979 5.577201 6.812324 38 H 10.968139 8.909823 10.780416 6.957713 8.937253 39 H 9.388498 7.201480 9.357868 4.970937 8.063245 40 H 7.082242 6.331607 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823583 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982647 7.017729 8.972873 8.257054 6.076011 45 H 4.760343 5.417555 7.242146 6.630648 4.570566 46 H 5.820733 6.868746 8.433162 6.315195 3.972621 47 H 5.435594 7.015763 8.903300 7.514016 5.114669 48 H 6.733541 8.114916 9.912833 8.025312 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921134506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377394717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000170 -0.000003044 -0.000002148 2 9 -0.000000308 -0.000001458 -0.000000928 3 9 0.000002426 0.000002892 0.000001450 4 8 0.000000679 0.000000725 0.000000457 5 7 -0.000002198 0.000000799 0.000000947 6 7 -0.000002221 0.000001491 0.000001429 7 7 -0.000002659 0.000002185 0.000002284 8 7 0.000000319 -0.000000835 -0.000001036 9 7 -0.000000427 0.000001641 0.000001116 10 6 -0.000002485 0.000002257 0.000002376 11 6 -0.000002288 0.000001107 0.000001491 12 6 -0.000001374 -0.000000349 0.000000037 13 6 0.000000208 -0.000000019 -0.000000171 14 6 0.000000791 -0.000001222 -0.000001028 15 6 0.000002413 -0.000000992 -0.000001329 16 6 0.000000314 -0.000001606 -0.000001268 17 6 -0.000000677 -0.000002536 -0.000001756 18 6 -0.000000109 -0.000001570 -0.000001003 19 6 -0.000000168 0.000000946 0.000000963 20 6 -0.000000148 -0.000000867 -0.000000594 21 6 -0.000000990 -0.000001325 -0.000000576 22 6 -0.000000988 -0.000000701 -0.000000238 23 6 -0.000000338 0.000000463 0.000000304 24 6 0.000000503 0.000000897 0.000000513 25 6 0.000000687 0.000000209 0.000000034 26 6 0.000000797 0.000000252 -0.000000042 27 6 0.000001227 0.000001470 0.000000772 28 6 0.000001762 0.000001738 0.000001033 29 6 0.000001534 0.000001115 0.000000356 30 6 0.000000666 0.000000053 -0.000000163 31 6 0.000000453 -0.000000502 -0.000000153 32 1 -0.000002984 0.000002978 0.000002869 33 1 -0.000002058 0.000000891 0.000001158 34 1 0.000000617 0.000000481 0.000000173 35 1 0.000000468 -0.000001918 -0.000001455 36 1 -0.000000932 -0.000003321 -0.000002074 37 1 -0.000001662 -0.000002119 -0.000001113 38 1 -0.000001665 -0.000001038 -0.000000335 39 1 0.000001119 0.000001726 0.000000971 40 1 0.000001178 0.000000611 0.000000121 41 1 0.000001579 0.000002046 0.000000991 42 1 0.000001742 0.000001480 0.000000571 43 1 0.000000422 -0.000000520 -0.000000543 44 1 -0.000001755 -0.000000945 -0.000000258 45 1 -0.000001728 -0.000000680 -0.000000088 46 1 0.000002783 -0.000000305 -0.000000928 47 1 0.000002857 -0.000001788 -0.000001989 48 1 0.000002789 -0.000000792 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001412 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 0.000000060 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 4.09D-11 DEPred=-8.29D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.12003751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.735214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972923 6.691897 2 9 0 -2.042505 10.785540 2.824359 3 9 0 2.437566 9.519137 0.032426 4 8 0 1.047526 8.397434 4.476823 5 7 0 1.088600 11.135391 5.110542 6 7 0 2.078620 10.843476 5.978909 7 7 0 2.756046 12.416631 4.498238 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815697 4.289723 11.927137 10 6 0 3.051705 11.639123 5.571749 11 6 0 1.512228 12.064743 4.232919 12 6 0 -0.149036 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515314 7.866031 5.789415 17 6 0 -2.201009 7.294510 8.052841 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020127 4.760512 11.221748 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086643 6.433766 10.050955 22 6 0 0.860692 5.874086 10.893466 23 6 0 2.039614 5.337473 10.355795 24 6 0 2.257451 5.370809 8.971694 25 6 0 1.301091 5.929632 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343380 2.014964 28 6 0 1.327455 9.829053 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782145 10.938164 0.849584 31 6 0 -0.919451 10.450131 2.139851 32 1 0 4.009136 11.663318 6.073742 33 1 0 0.888009 12.447572 3.438001 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247596 8.940678 4.114299 36 1 0 -2.738601 7.100021 8.970178 37 1 0 -0.983335 6.870306 10.480072 38 1 0 0.701983 5.856559 11.966864 39 1 0 3.172392 4.956705 8.560373 40 1 0 1.461703 5.952105 7.064895 41 1 0 1.964096 8.734181 2.460255 42 1 0 0.507703 10.988507 -0.889987 43 1 0 -1.569455 11.556174 0.430744 44 1 0 -0.968717 11.062318 4.851973 45 1 0 -0.299211 10.072567 6.164122 46 1 0 -0.480888 6.483537 3.640664 47 1 0 -2.257131 6.472960 3.592365 48 1 0 -1.339855 7.401341 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876307 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630248 4.240517 4.789895 0.000000 5 N 5.402611 3.892666 5.497203 2.810639 0.000000 6 N 5.873936 5.190204 6.102735 3.050006 1.348857 7 N 7.592630 5.337454 5.332952 4.367315 2.190175 8 N 2.554329 5.226894 7.409149 2.743293 4.323693 9 N 9.347558 12.624370 13.066375 8.946688 10.038236 10 C 7.160586 5.850447 5.962852 3.965368 2.078519 11 C 6.566300 4.031939 4.998050 3.704672 1.346617 12 C 4.052631 3.011240 5.787040 2.423316 1.439971 13 C 4.016559 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984948 5.901581 2.439510 3.829681 15 C 3.745307 3.807807 5.654885 2.936641 5.020583 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288835 9.528504 4.955535 5.850728 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187576 11.508578 12.173119 7.912798 9.039730 20 C 3.981366 7.578754 9.445940 4.705141 5.949941 21 C 4.703011 8.659505 10.782489 6.017747 6.920561 22 C 6.077384 9.882380 11.564390 6.897500 7.821476 23 C 6.762400 10.152224 11.145251 6.701485 7.876100 24 C 6.290489 9.251955 9.856550 5.552319 7.035987 25 C 4.973134 7.936508 8.936842 4.422031 6.025538 26 C 5.250403 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621155 2.353497 4.939727 5.067486 30 C 6.915758 2.347666 3.612191 4.791646 4.657719 31 C 5.583094 1.357314 4.071554 3.680218 3.650596 32 H 7.942110 6.924691 6.600367 4.689060 3.120255 33 H 6.760036 3.424444 4.751295 4.184282 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115759 36 H 2.453350 7.199909 10.607932 6.017331 6.769672 37 H 4.429223 8.663766 11.308057 6.518858 7.163498 38 H 6.780965 10.743020 12.603870 7.916828 8.661680 39 H 7.116277 9.699089 9.699569 5.747091 7.376970 40 H 4.908821 7.322822 7.945543 3.584591 5.552041 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353746 2.558719 4.512693 5.761683 5.398410 44 H 4.128042 2.311027 6.100181 3.362675 2.074790 45 H 3.458509 3.834243 6.737501 2.732535 2.040991 46 H 4.225581 4.648896 5.545414 2.588090 5.124800 47 H 3.521838 4.385687 6.632687 3.925127 5.936079 48 H 4.644708 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375366 6.341140 0.000000 9 N 9.019452 11.061556 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746195 0.000000 11 C 2.204717 1.319584 5.592615 11.178456 2.084132 12 C 2.423553 3.593246 3.340201 9.959946 3.460160 13 C 3.273621 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678487 15 C 5.694834 6.820097 3.160425 10.332938 6.692420 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933934 7.965157 2.304646 7.761421 7.254136 18 C 5.140738 7.267117 1.375900 6.858050 6.437785 19 C 8.085558 10.192717 6.473620 1.162818 8.901617 20 C 5.499941 7.730938 2.454549 5.391183 6.706131 21 C 6.380867 8.643392 3.723888 4.831690 7.550381 22 C 7.094438 9.343244 4.867315 3.508665 8.145972 23 C 7.033826 9.216220 5.076317 2.592560 7.976353 24 C 6.240098 8.360862 4.238349 3.511625 7.175112 25 C 5.423063 7.579033 2.857528 4.834713 6.499664 26 C 3.993689 4.247017 4.401535 11.272727 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405815 4.795040 6.524592 12.744361 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873919 5.293141 6.667718 13.713282 6.122793 31 C 4.886872 4.789404 5.334116 12.496528 5.381608 32 H 2.099530 2.149402 6.262756 9.416451 1.081321 33 H 3.232165 2.148167 6.087737 12.132076 3.144527 34 H 3.170853 4.892412 1.907554 8.095986 4.262602 35 H 5.080705 6.104596 3.318466 10.928647 6.122774 36 H 6.794612 8.857524 3.347900 7.720116 8.104345 37 H 6.739592 8.973685 4.064447 5.637740 7.944482 38 H 7.913285 10.150571 5.828676 3.485938 8.936260 39 H 6.520304 8.504398 4.881304 3.491962 7.321281 40 H 5.048313 7.074825 2.508211 5.652096 6.090958 41 H 4.104043 4.282639 4.916497 10.620898 4.393515 42 H 7.047734 6.010620 8.270984 14.835605 6.974904 43 H 6.678213 5.999572 7.427548 14.627652 6.913172 44 H 3.256400 3.979089 4.063101 10.900303 4.124873 45 H 2.506528 4.195760 2.736972 9.142543 3.746150 46 H 5.570237 6.812839 2.964500 9.588487 6.541282 47 H 6.602707 7.828140 3.475372 10.541070 7.667525 48 H 6.034205 6.809736 4.161719 11.278791 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952299 2.506307 1.501619 2.481513 17 C 7.150878 4.730083 4.783747 3.914677 4.694594 18 C 6.590863 4.327566 4.230882 3.663403 4.349264 19 C 10.221022 8.882980 8.861729 8.894289 9.233785 20 C 7.277395 5.294037 5.231031 4.918118 5.468128 21 C 8.253111 6.317521 6.466841 6.131351 6.768043 22 C 9.116558 7.394230 7.528693 7.325893 7.875904 23 C 9.111745 7.595111 7.563948 7.518565 7.907930 24 C 8.235296 6.768344 6.540724 6.572192 6.834902 25 C 7.275255 5.577298 5.290910 5.211966 5.527392 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692252 28 C 4.165967 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240317 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557150 3.118658 3.631000 32 H 3.127990 4.446416 5.156201 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072152 5.684332 5.842790 4.953398 5.700147 37 H 8.499231 6.460296 6.755592 6.299393 7.056410 38 H 9.950475 8.249564 8.489066 8.260850 8.862812 39 H 8.485706 7.238757 6.889365 7.048738 7.169119 40 H 6.736986 5.109285 4.582962 4.582310 4.738359 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693796 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825211 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218075 5.720986 10.219639 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132546 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511313 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846606 6.941165 8.667689 6.993574 33 H 5.682925 7.575806 7.146217 11.145561 7.982349 34 H 2.442890 4.162611 3.138757 7.033589 3.729521 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251178 9.678275 6.859637 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506569 8.755399 8.635980 13.553268 9.826391 44 H 3.375474 5.095143 4.964204 9.808042 6.071054 45 H 2.547178 3.860272 3.476802 8.050809 4.410030 46 H 2.756530 4.804560 4.176134 8.526357 5.058087 47 H 2.705174 4.535850 4.423698 9.433420 5.598722 48 H 3.435112 5.728541 5.400637 10.196865 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662479 27 C 8.640945 9.537844 9.292104 8.082243 7.010790 28 C 10.027322 10.922801 10.652759 9.422821 8.377761 29 C 10.787114 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911247 10.036677 10.119143 9.086600 7.831770 32 H 7.742212 8.164414 7.888682 7.145782 6.668392 33 H 8.991494 9.939589 9.986769 9.087228 8.046041 34 H 5.048911 5.935816 5.782127 4.674052 3.489232 35 H 6.796927 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278053 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973109 8.595514 7.334655 6.366737 42 H 11.866049 12.850357 12.678665 11.483593 10.378625 43 H 10.999376 12.151555 12.255784 11.218368 9.964485 44 H 7.016478 8.170932 8.492112 7.731335 6.503130 45 H 5.328558 6.429566 6.742502 6.043634 4.859919 46 H 6.422596 7.400973 7.263564 6.095617 4.868586 47 H 6.813658 7.961504 8.092918 7.108683 5.797735 48 H 7.822453 8.914986 8.895381 7.770267 6.493749 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260305 7.057604 7.125591 33 H 3.000159 3.427918 3.797834 3.820746 3.430398 34 H 3.193587 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272182 8.295801 9.591878 10.016888 9.192557 37 H 8.274261 9.082168 10.454834 11.099895 10.456301 38 H 9.984003 10.556220 11.941817 12.773662 12.313378 39 H 8.093607 8.125633 9.411449 10.547161 10.529601 40 H 5.852834 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265415 47 H 4.012441 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973681 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817954 7.099217 4.752653 3.499155 0.000000 36 H 7.822142 8.645517 8.506091 5.200997 5.216192 37 H 9.076261 8.204478 9.175978 5.577192 6.812331 38 H 10.968142 8.909804 10.780425 6.957707 8.937258 39 H 9.388504 7.201537 9.357895 4.970946 8.063243 40 H 7.082245 6.331647 7.461540 2.719900 5.603257 41 H 3.370755 5.081271 3.987885 3.169894 4.529554 42 H 3.392128 7.823613 4.583120 6.932385 6.068621 43 H 2.137027 7.935716 3.984636 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805505 2.543566 3.046170 46 H 4.263642 7.273947 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522329 48 H 3.087821 7.768084 5.614738 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012455 7.276039 5.403245 42 H 11.085200 12.184457 13.844611 11.523563 9.463383 43 H 9.702893 11.103597 13.066259 11.494737 9.198123 44 H 5.982633 7.017740 8.972895 8.257090 6.076039 45 H 4.760315 5.417557 7.242164 6.630694 4.570604 46 H 5.820742 6.868736 8.433142 6.315157 3.972586 47 H 5.435612 7.015763 8.903288 7.513977 5.114634 48 H 6.733550 8.114913 9.912821 8.025281 5.639138 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200212 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921686508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377946662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3269 2986. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000358 -0.000003047 -0.000002090 2 9 -0.000000321 -0.000001429 -0.000000993 3 9 0.000002422 0.000002880 0.000001478 4 8 0.000000703 0.000000883 0.000000350 5 7 -0.000001734 0.000000605 0.000001032 6 7 -0.000002315 0.000001211 0.000001617 7 7 -0.000002703 0.000002278 0.000002223 8 7 0.000000415 -0.000001009 -0.000000517 9 7 -0.000000262 0.000001526 0.000001281 10 6 -0.000002863 0.000002255 0.000002178 11 6 -0.000002197 0.000001362 0.000001403 12 6 -0.000001375 -0.000000314 0.000000168 13 6 0.000000233 -0.000000173 -0.000000093 14 6 0.000000880 -0.000001197 -0.000001100 15 6 0.000002413 -0.000001023 -0.000001312 16 6 0.000000371 -0.000001634 -0.000001217 17 6 -0.000000392 -0.000002787 -0.000001804 18 6 -0.000000160 -0.000001436 -0.000001037 19 6 -0.000000329 0.000001104 0.000000793 20 6 -0.000000231 -0.000000830 -0.000000527 21 6 -0.000001013 -0.000001280 -0.000000803 22 6 -0.000001128 -0.000000652 -0.000000212 23 6 -0.000000255 0.000000400 0.000000366 24 6 0.000000572 0.000000872 0.000000441 25 6 0.000000436 0.000000303 0.000000051 26 6 0.000000584 0.000000385 0.000000147 27 6 0.000001501 0.000001396 0.000000607 28 6 0.000001737 0.000001879 0.000000717 29 6 0.000001356 0.000001144 0.000000534 30 6 0.000000796 -0.000000005 -0.000000168 31 6 0.000000321 -0.000000242 -0.000000532 32 1 -0.000003012 0.000002923 0.000002839 33 1 -0.000002085 0.000000873 0.000001132 34 1 0.000000443 0.000000491 0.000000255 35 1 0.000000458 -0.000001859 -0.000001468 36 1 -0.000000893 -0.000003285 -0.000002192 37 1 -0.000001592 -0.000002166 -0.000001151 38 1 -0.000001660 -0.000001048 -0.000000316 39 1 0.000001154 0.000001736 0.000000961 40 1 0.000001208 0.000000612 0.000000162 41 1 0.000001666 0.000001930 0.000001042 42 1 0.000001744 0.000001443 0.000000652 43 1 0.000000528 -0.000000583 -0.000000489 44 1 -0.000001763 -0.000000990 -0.000000246 45 1 -0.000001710 -0.000000671 -0.000000034 46 1 0.000002815 -0.000000306 -0.000000897 47 1 0.000002823 -0.000001779 -0.000001970 48 1 0.000002772 -0.000000745 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000059 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= -5.28D-11 DEPred=-9.74D-12 R= 5.42D+00 Trust test= 5.42D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.03928379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.825657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078647 10.843445 5.978890 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289773 11.927158 10 6 0 3.051727 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020132 4.760550 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874091 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782143 10.938185 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099966 8.970158 37 1 0 -0.983358 6.870284 10.480065 38 1 0 0.701966 5.856559 11.966867 39 1 0 3.172412 4.956750 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472970 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892661 5.497196 2.810641 0.000000 6 N 5.873976 5.190199 6.102714 3.050001 1.348857 7 N 7.592662 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624359 13.066384 8.946687 10.038204 10 C 7.160624 5.850437 5.962831 3.965370 2.078518 11 C 6.566327 4.031927 4.998053 3.704683 1.346617 12 C 4.052658 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912798 9.039701 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920559 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856556 5.552314 7.035955 25 C 4.973135 7.936503 8.936847 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924681 6.600338 4.689059 3.120254 33 H 6.760056 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743011 12.603881 7.916835 8.661674 39 H 7.116278 9.699081 9.699573 5.747082 7.376927 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458546 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521809 4.385689 6.632690 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019417 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460159 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928017 17 C 5.933970 7.965186 2.304645 7.761420 7.254172 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085526 10.192696 6.473621 1.162818 8.901591 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723887 4.831690 7.550395 22 C 7.094436 9.343244 4.867315 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240059 8.360837 4.238350 3.511626 7.175079 25 C 5.423032 7.579015 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713277 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857560 3.347899 7.720114 8.104390 37 H 6.739618 8.973705 4.064445 5.637740 7.944511 38 H 7.913289 10.150576 5.828675 3.485938 8.936270 39 H 6.520248 8.504360 4.881305 3.491963 7.321231 40 H 5.048269 7.074799 2.508214 5.652096 6.090922 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678200 5.999550 7.427548 14.627645 6.913151 44 H 3.256401 3.979086 4.063084 10.900267 4.124872 45 H 2.506531 4.195759 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602706 7.828142 3.475386 10.541102 7.667526 48 H 6.034199 6.809735 4.161730 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233809 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253111 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394214 7.528691 7.325894 7.875919 23 C 9.111727 7.595086 7.563943 7.518568 7.907952 24 C 8.235271 6.768314 6.540715 6.572197 6.834928 25 C 7.275237 5.577272 5.290903 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499240 6.460295 6.755595 6.299391 7.056413 38 H 9.950471 8.249550 8.489065 8.260851 8.862824 39 H 8.485673 7.238722 6.889354 7.048743 7.169150 40 H 6.736963 5.109256 4.582952 4.582317 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657107 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667664 6.993580 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095153 4.964196 9.808008 6.071035 45 H 2.547184 3.860295 3.476799 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433449 5.598736 48 H 3.435112 5.728535 5.400643 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465435 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085037 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888666 7.145747 6.668368 33 H 8.991489 9.939578 9.986751 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492081 7.731303 6.503103 45 H 5.328545 6.429544 6.742469 6.043595 4.859884 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895402 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547445 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125632 9.411450 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441329 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645569 8.506109 5.201006 5.216192 37 H 9.076260 8.204517 9.175979 5.577201 6.812324 38 H 10.968139 8.909823 10.780416 6.957713 8.937253 39 H 9.388498 7.201480 9.357868 4.970937 8.063245 40 H 7.082242 6.331607 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823583 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543554 3.046174 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184460 13.844614 11.523564 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982647 7.017728 8.972873 8.257054 6.076011 45 H 4.760343 5.417555 7.242145 6.630648 4.570566 46 H 5.820733 6.868746 8.433163 6.315196 3.972621 47 H 5.435594 7.015763 8.903300 7.514016 5.114669 48 H 6.733540 8.114916 9.912834 8.025312 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921027474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377287684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000029 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3123 1507. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2789 2669. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000283 -0.000003042 -0.000002110 2 9 -0.000000340 -0.000001448 -0.000000896 3 9 0.000002401 0.000002892 0.000001473 4 8 0.000000706 0.000000697 0.000000443 5 7 -0.000002268 0.000000754 0.000000978 6 7 -0.000002154 0.000001497 0.000001447 7 7 -0.000002624 0.000002166 0.000002340 8 7 0.000000348 -0.000000894 -0.000000846 9 7 -0.000000367 0.000001602 0.000001170 10 6 -0.000002488 0.000002268 0.000002338 11 6 -0.000002258 0.000001157 0.000001448 12 6 -0.000001429 -0.000000360 0.000000025 13 6 0.000000254 0.000000018 -0.000000101 14 6 0.000000825 -0.000001245 -0.000001102 15 6 0.000002444 -0.000001000 -0.000001322 16 6 0.000000363 -0.000001605 -0.000001250 17 6 -0.000000555 -0.000002570 -0.000001743 18 6 -0.000000127 -0.000001543 -0.000001100 19 6 -0.000000306 0.000001029 0.000000837 20 6 -0.000000162 -0.000000865 -0.000000594 21 6 -0.000000984 -0.000001321 -0.000000643 22 6 -0.000000979 -0.000000704 -0.000000241 23 6 -0.000000281 0.000000433 0.000000381 24 6 0.000000494 0.000000904 0.000000509 25 6 0.000000623 0.000000236 0.000000053 26 6 0.000000747 0.000000237 0.000000012 27 6 0.000001309 0.000001447 0.000000716 28 6 0.000001722 0.000001789 0.000000962 29 6 0.000001526 0.000001097 0.000000405 30 6 0.000000743 0.000000037 -0.000000217 31 6 0.000000416 -0.000000454 -0.000000229 32 1 -0.000002999 0.000002972 0.000002859 33 1 -0.000002079 0.000000898 0.000001147 34 1 0.000000602 0.000000484 0.000000174 35 1 0.000000423 -0.000001879 -0.000001467 36 1 -0.000000923 -0.000003315 -0.000002120 37 1 -0.000001642 -0.000002136 -0.000001116 38 1 -0.000001667 -0.000001040 -0.000000351 39 1 0.000001119 0.000001732 0.000000970 40 1 0.000001184 0.000000608 0.000000151 41 1 0.000001586 0.000002029 0.000001011 42 1 0.000001737 0.000001471 0.000000605 43 1 0.000000427 -0.000000525 -0.000000527 44 1 -0.000001754 -0.000000946 -0.000000265 45 1 -0.000001727 -0.000000689 -0.000000088 46 1 0.000002784 -0.000000300 -0.000000921 47 1 0.000002827 -0.000001798 -0.000001979 48 1 0.000002788 -0.000000776 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000047 Search for a local minimum. Step number 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=-9.83D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.50395491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.197227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996293 7.972910 6.691893 2 9 0 -2.042503 10.785546 2.824364 3 9 0 2.437561 9.519136 0.032423 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088605 11.135386 5.110542 6 7 0 2.078628 10.843467 5.978905 7 7 0 2.756050 12.416627 4.498237 8 7 0 -0.525809 7.362373 6.471547 9 7 0 3.815698 4.289737 11.927143 10 6 0 3.051712 11.639114 5.571744 11 6 0 1.512231 12.064741 4.232921 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367143 7.088605 3.437487 16 6 0 -1.515315 7.866029 5.789414 17 6 0 -2.201013 7.294497 8.052837 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020128 4.760523 11.221753 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086647 6.433763 10.050955 22 6 0 0.860688 5.874086 10.893467 23 6 0 2.039614 5.337481 10.355798 24 6 0 2.257455 5.370819 8.971698 25 6 0 1.301094 5.929638 8.137428 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187293 9.343378 2.014962 28 6 0 1.327452 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121473 30 6 0 -0.782145 10.938170 0.849587 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009145 11.663306 6.073734 33 1 0 0.888010 12.447574 3.438007 34 1 0 0.883797 7.976153 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738606 7.100003 8.970171 37 1 0 -0.983343 6.870298 10.480069 38 1 0 0.701977 5.856557 11.966865 39 1 0 3.172399 4.956720 8.560379 40 1 0 1.461708 5.952113 7.064898 41 1 0 1.964093 8.734177 2.460251 42 1 0 0.507701 10.988512 -0.889985 43 1 0 -1.569454 11.556182 0.430749 44 1 0 -0.968713 11.062317 4.851978 45 1 0 -0.299206 10.072563 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472963 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630251 4.240517 4.789895 0.000000 5 N 5.402621 3.892664 5.497203 2.810640 0.000000 6 N 5.873948 5.190202 6.102732 3.050005 1.348857 7 N 7.592641 5.337452 5.332953 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347558 12.624367 13.066378 8.946688 10.038227 10 C 7.160597 5.850445 5.962849 3.965368 2.078519 11 C 6.566309 4.031936 4.998052 3.704674 1.346617 12 C 4.052640 3.011240 5.787040 2.423316 1.439971 13 C 4.016563 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745301 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955537 5.850736 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187575 11.508574 12.173122 7.912798 9.039721 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782492 6.017749 6.920560 22 C 6.077384 9.882377 11.564393 6.897501 7.821473 23 C 6.762400 10.152221 11.145253 6.701485 7.876093 24 C 6.290489 9.251952 9.856552 5.552317 7.035977 25 C 4.973134 7.936506 8.936843 4.422029 6.025529 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583097 1.357314 4.071554 3.680218 3.650595 32 H 7.942122 6.924688 6.600362 4.689059 3.120255 33 H 6.760044 3.424441 4.751301 4.184286 2.135286 34 H 4.108081 4.774543 5.743734 0.976449 3.174341 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017334 6.769682 37 H 4.429222 8.663764 11.308061 6.518861 7.163502 38 H 6.780964 10.743017 12.603874 7.916830 8.661679 39 H 7.116277 9.699086 9.699570 5.747088 7.376956 40 H 4.908821 7.322820 7.945542 3.584587 5.552029 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128051 2.311027 6.100182 3.362675 2.074790 45 H 3.458520 3.834243 6.737501 2.732535 2.040991 46 H 4.225576 4.648897 5.545413 2.588090 5.124800 47 H 3.521829 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019441 11.061547 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746184 0.000000 11 C 2.204717 1.319584 5.592613 11.178448 2.084132 12 C 2.423553 3.593246 3.340197 9.959938 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230189 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694834 6.820098 3.160429 10.332946 6.692419 16 C 4.670917 6.373354 1.303110 8.881513 5.928009 17 C 5.933944 7.965165 2.304646 7.761420 7.254146 18 C 5.140740 7.267119 1.375900 6.858050 6.437788 19 C 8.085548 10.192709 6.473620 1.162818 8.901607 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643394 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033818 9.216214 5.076317 2.592560 7.976346 24 C 6.240085 8.360852 4.238349 3.511626 7.175100 25 C 5.423052 7.579025 2.857528 4.834713 6.499655 26 C 3.993687 4.247016 4.401534 11.272726 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795040 6.524592 12.744363 5.455666 29 C 6.107723 5.300750 7.194159 13.836082 6.161888 30 C 5.873916 5.293138 6.667718 13.713280 6.122789 31 C 4.886870 4.789401 5.334116 12.496526 5.381605 32 H 2.099530 2.149402 6.262754 9.416440 1.081321 33 H 3.232165 2.148167 6.087735 12.132068 3.144527 34 H 3.170850 4.892412 1.907554 8.095985 4.262600 35 H 5.080704 6.104596 3.318465 10.928647 6.122774 36 H 6.794625 8.857535 3.347899 7.720115 8.104358 37 H 6.739600 8.973691 4.064447 5.637740 7.944490 38 H 7.913286 10.150573 5.828676 3.485938 8.936263 39 H 6.520286 8.504384 4.881304 3.491962 7.321263 40 H 5.048297 7.074814 2.508211 5.652096 6.090944 41 H 4.104040 4.282642 4.916498 10.620900 4.393514 42 H 7.047730 6.010618 8.270984 14.835606 6.974900 43 H 6.678210 5.999568 7.427547 14.627650 6.913168 44 H 3.256401 3.979089 4.063097 10.900293 4.124873 45 H 2.506529 4.195760 2.736967 9.142533 3.746151 46 H 5.570235 6.812840 2.964506 9.588496 6.541281 47 H 6.602707 7.828141 3.475376 10.541079 7.667525 48 H 6.034204 6.809736 4.161722 11.278799 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150885 4.730089 4.783749 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663403 4.349265 19 C 10.221014 8.882972 8.861727 8.894290 9.233792 20 C 7.277393 5.294033 5.231030 4.918119 5.468131 21 C 8.253111 6.317519 6.466842 6.131351 6.768046 22 C 9.116556 7.394227 7.528693 7.325894 7.875908 23 C 9.111739 7.595104 7.563947 7.518566 7.907936 24 C 8.235287 6.768335 6.540721 6.572193 6.834910 25 C 7.275248 5.577290 5.290908 5.211967 5.527399 26 C 3.188177 2.501648 1.520204 2.534989 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446417 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809978 5.814143 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072160 5.684339 5.842793 4.953398 5.700144 37 H 8.499234 6.460297 6.755593 6.299392 7.056410 38 H 9.950474 8.249561 8.489066 8.260851 8.862815 39 H 8.485694 7.238747 6.889361 7.048739 7.169128 40 H 6.736977 5.109276 4.582958 4.582312 4.738367 41 H 3.799894 3.793033 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920562 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218077 5.720987 10.219638 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780870 8.709599 29 C 6.577330 8.975921 8.529580 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657110 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709680 7.846617 6.941169 8.667680 6.993574 33 H 5.682926 7.575811 7.146218 11.145554 7.982347 34 H 2.442891 4.162613 3.138758 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748477 2.727339 4.585742 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095147 4.964203 9.808033 6.071050 45 H 2.547179 3.860279 3.476802 8.050799 4.410025 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433428 5.598726 48 H 3.435112 5.728539 5.400638 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537846 9.292105 8.082243 7.010789 28 C 10.027324 10.922804 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337209 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086598 7.831769 32 H 7.742217 8.164415 7.888675 7.145768 6.668382 33 H 8.991494 9.939586 9.986764 9.087220 8.046035 34 H 5.048913 5.935817 5.782127 4.674050 3.489230 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973112 8.595516 7.334656 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378626 43 H 10.999375 12.151554 12.255783 11.218367 9.964484 44 H 7.016475 8.170927 8.492104 7.731326 6.503122 45 H 5.328556 6.429561 6.742493 6.043623 4.859909 46 H 6.422600 7.400979 7.263573 6.095627 4.868594 47 H 6.813660 7.961508 8.092925 7.108692 5.797743 48 H 7.822456 8.914989 8.895387 7.770274 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547455 5.460636 6.260301 7.057599 7.125587 33 H 3.000162 3.427923 3.797839 3.820749 3.430398 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274262 9.082171 10.454837 11.099896 10.456301 38 H 9.984004 10.556222 11.941820 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529599 40 H 5.852832 6.089157 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888537 4.860063 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822145 8.645532 8.506097 5.201000 5.216192 37 H 9.076261 8.204489 9.175980 5.577195 6.812329 38 H 10.968141 8.909808 10.780423 6.957709 8.937257 39 H 9.388502 7.201517 9.357885 4.970943 8.063244 40 H 7.082244 6.331632 7.461533 2.719895 5.603258 41 H 3.370755 5.081268 3.987891 3.169894 4.529553 42 H 3.392128 7.823608 4.583123 6.932386 6.068621 43 H 2.137027 7.935712 3.984634 6.554315 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122474 2.643121 3.063190 47 H 4.440392 8.506653 6.753647 3.897122 2.522329 48 H 3.087821 7.768082 5.614740 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745221 10.012459 7.276038 5.403243 42 H 11.085201 12.184459 13.844612 11.523563 9.463382 43 H 9.702895 11.103597 13.066257 11.494735 9.198123 44 H 5.982639 7.017738 8.972890 8.257079 6.076030 45 H 4.760324 5.417558 7.242160 6.630680 4.570592 46 H 5.820738 6.868739 8.433148 6.315168 3.972596 47 H 5.435606 7.015762 8.903291 7.513989 5.114645 48 H 6.733547 8.114913 9.912825 8.025290 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921372115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377632314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000022 0.000007 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2190 1108. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000316 -0.000003056 -0.000002102 2 9 -0.000000308 -0.000001437 -0.000000999 3 9 0.000002432 0.000002879 0.000001466 4 8 0.000000681 0.000000873 0.000000364 5 7 -0.000001772 0.000000667 0.000001030 6 7 -0.000002300 0.000001221 0.000001606 7 7 -0.000002710 0.000002281 0.000002217 8 7 0.000000375 -0.000000975 -0.000000632 9 7 -0.000000275 0.000001539 0.000001267 10 6 -0.000002854 0.000002235 0.000002192 11 6 -0.000002207 0.000001319 0.000001404 12 6 -0.000001364 -0.000000341 0.000000157 13 6 0.000000243 -0.000000122 -0.000000103 14 6 0.000000846 -0.000001219 -0.000001083 15 6 0.000002416 -0.000001015 -0.000001308 16 6 0.000000374 -0.000001621 -0.000001245 17 6 -0.000000476 -0.000002745 -0.000001781 18 6 -0.000000144 -0.000001448 -0.000001048 19 6 -0.000000487 0.000001187 0.000000655 20 6 -0.000000221 -0.000000836 -0.000000526 21 6 -0.000000997 -0.000001308 -0.000000693 22 6 -0.000000980 -0.000000723 -0.000000260 23 6 -0.000000199 0.000000370 0.000000417 24 6 0.000000556 0.000000863 0.000000598 25 6 0.000000550 0.000000258 0.000000051 26 6 0.000000615 0.000000380 0.000000116 27 6 0.000001461 0.000001402 0.000000633 28 6 0.000001746 0.000001856 0.000000759 29 6 0.000001367 0.000001144 0.000000511 30 6 0.000000771 -0.000000000 -0.000000151 31 6 0.000000344 -0.000000269 -0.000000484 32 1 -0.000003004 0.000002929 0.000002845 33 1 -0.000002080 0.000000881 0.000001144 34 1 0.000000461 0.000000494 0.000000246 35 1 0.000000474 -0.000001879 -0.000001460 36 1 -0.000000909 -0.000003297 -0.000002160 37 1 -0.000001614 -0.000002154 -0.000001147 38 1 -0.000001677 -0.000001035 -0.000000356 39 1 0.000001112 0.000001758 0.000000957 40 1 0.000001198 0.000000616 0.000000140 41 1 0.000001651 0.000001947 0.000001037 42 1 0.000001747 0.000001452 0.000000635 43 1 0.000000516 -0.000000574 -0.000000494 44 1 -0.000001743 -0.000000995 -0.000000246 45 1 -0.000001711 -0.000000666 -0.000000042 46 1 0.000002808 -0.000000307 -0.000000903 47 1 0.000002832 -0.000001777 -0.000001974 48 1 0.000002773 -0.000000753 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001412 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 0.000000050 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=-5.20D-12 R=-8.75D-02 Trust test=-8.75D-02 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.20361437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.931779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972874 6.691880 2 9 0 -2.042496 10.785560 2.824377 3 9 0 2.437552 9.519137 0.032417 4 8 0 1.047521 8.397414 4.476811 5 7 0 1.088619 11.135370 5.110540 6 7 0 2.078652 10.843439 5.978887 7 7 0 2.756058 12.416616 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289783 11.927162 10 6 0 3.051732 11.639090 5.571724 11 6 0 1.512235 12.064736 4.232926 12 6 0 -0.149020 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367158 7.088610 3.437479 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201025 7.294462 8.052824 18 6 0 -0.885719 7.039707 7.759744 19 6 0 3.020133 4.760558 11.221768 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086659 6.433755 10.050953 22 6 0 0.860679 5.874090 10.893471 23 6 0 2.039616 5.337503 10.355808 24 6 0 2.257465 5.370848 8.971710 25 6 0 1.301101 5.929655 8.137435 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829059 0.722527 29 6 0 0.361939 10.624961 0.121479 30 6 0 -0.782143 10.938188 0.849598 31 6 0 -0.919447 10.450146 2.139862 32 1 0 4.009172 11.663273 6.073701 33 1 0 0.888004 12.447579 3.438024 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247597 8.940688 4.114307 36 1 0 -2.738621 7.099955 8.970154 37 1 0 -0.983363 6.870277 10.480063 38 1 0 0.701961 5.856557 11.966867 39 1 0 3.172417 4.956763 8.560395 40 1 0 1.461722 5.952134 7.064906 41 1 0 1.964085 8.734167 2.460242 42 1 0 0.507699 10.988532 -0.889977 43 1 0 -1.569448 11.556208 0.430766 44 1 0 -0.968701 11.062310 4.851994 45 1 0 -0.299186 10.072546 6.164129 46 1 0 -0.480910 6.483537 3.640644 47 1 0 -2.257154 6.472973 3.592355 48 1 0 -1.339878 7.401356 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630259 4.240518 4.789895 0.000000 5 N 5.402650 3.892659 5.497197 2.810642 0.000000 6 N 5.873984 5.190198 6.102712 3.050000 1.348857 7 N 7.592669 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347557 12.624355 13.066385 8.946686 10.038197 10 C 7.160631 5.850435 5.962830 3.965370 2.078518 11 C 6.566333 4.031925 4.998056 3.704685 1.346617 12 C 4.052664 3.011242 5.787040 2.423315 1.439971 13 C 4.016574 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745286 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528511 4.955545 5.850758 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187575 11.508564 12.173128 7.912797 9.039694 20 C 3.981365 7.578749 9.445948 4.705145 5.949932 21 C 4.703010 8.659499 10.782500 6.017756 6.920560 22 C 6.077383 9.882370 11.564402 6.897506 7.821465 23 C 6.762399 10.152213 11.145260 6.701485 7.876071 24 C 6.290490 9.251945 9.856556 5.552313 7.035947 25 C 4.973135 7.936501 8.936847 4.422025 6.025505 26 C 5.250414 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915769 2.347666 3.612191 4.791647 4.657709 31 C 5.583107 1.357314 4.071554 3.680218 3.650588 32 H 7.942159 6.924679 6.600335 4.689058 3.120254 33 H 6.760061 3.424427 4.751319 4.184299 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017342 6.769709 37 H 4.429220 8.663760 11.308070 6.518871 7.163512 38 H 6.780963 10.743010 12.603884 7.916837 8.661674 39 H 7.116278 9.699078 9.699572 5.747079 7.376917 40 H 4.908823 7.322816 7.945543 3.584576 5.551998 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128071 2.311030 6.100186 3.362675 2.074789 45 H 3.458554 3.834249 6.737499 2.732532 2.040992 46 H 4.225562 4.648898 5.545412 2.588089 5.124800 47 H 3.521803 4.385690 6.632688 3.925126 5.936079 48 H 4.644690 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019408 11.061523 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746156 0.000000 11 C 2.204717 1.319584 5.592608 11.178423 2.084132 12 C 2.423553 3.593246 3.340185 9.959910 3.460160 13 C 3.273615 4.331232 2.941162 9.944812 4.230186 14 C 4.587164 5.834327 2.469415 10.024803 5.678486 15 C 5.694831 6.820099 3.160440 10.332968 6.692418 16 C 4.670926 6.373361 1.303110 8.881513 5.928018 17 C 5.933977 7.965191 2.304645 7.761419 7.254178 18 C 5.140751 7.267129 1.375900 6.858049 6.437801 19 C 8.085519 10.192689 6.473620 1.162818 8.901584 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643402 3.723887 4.831690 7.550398 22 C 7.094435 9.343244 4.867315 3.508665 8.145976 23 C 7.033796 9.216200 5.076317 2.592560 7.976330 24 C 6.240049 8.360829 4.238350 3.511625 7.175070 25 C 5.423024 7.579009 2.857529 4.834713 6.499633 26 C 3.993676 4.247011 4.401534 11.272722 4.574373 27 C 4.330988 4.251175 5.169165 11.432374 4.625693 28 C 5.405794 4.795031 6.524595 12.744366 5.455647 29 C 6.107706 5.300735 7.194160 13.836081 6.161868 30 C 5.873902 5.293121 6.667718 13.713275 6.122771 31 C 4.886859 4.789389 5.334115 12.496519 5.381592 32 H 2.099530 2.149401 6.262754 9.416411 1.081321 33 H 3.232166 2.148167 6.087729 12.132046 3.144527 34 H 3.170842 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318464 10.928644 6.122772 36 H 6.794665 8.857567 3.347899 7.720114 8.104398 37 H 6.739624 8.973710 4.064445 5.637740 7.944518 38 H 7.913291 10.150578 5.828675 3.485938 8.936273 39 H 6.520234 8.504349 4.881305 3.491962 7.321217 40 H 5.048257 7.074790 2.508214 5.652096 6.090910 41 H 4.104025 4.282646 4.916500 10.620905 4.393504 42 H 7.047712 6.010601 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427547 14.627643 6.913149 44 H 3.256402 3.979086 4.063081 10.900260 4.124872 45 H 2.506532 4.195760 2.736951 9.142496 3.746152 46 H 5.570232 6.812844 2.964521 9.588526 6.541281 47 H 6.602706 7.828142 3.475389 10.541107 7.667525 48 H 6.034198 6.809735 4.161732 11.278822 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532916 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150905 4.730103 4.783757 3.914677 4.694585 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220992 8.882945 8.861720 8.894292 9.233813 20 C 7.277389 5.294021 5.231029 4.918121 5.468143 21 C 8.253112 6.317511 6.466842 6.131351 6.768054 22 C 9.116550 7.394212 7.528691 7.325895 7.875921 23 C 9.111722 7.595081 7.563941 7.518568 7.907956 24 C 8.235265 6.768308 6.540713 6.572197 6.834933 25 C 7.275231 5.577267 5.290901 5.211971 5.527420 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136838 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282801 2.642688 1.921560 2.497053 3.079460 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072185 5.684357 5.842802 4.953398 5.700135 37 H 8.499243 6.460297 6.755596 6.299391 7.056413 38 H 9.950471 8.249549 8.489065 8.260851 8.862825 39 H 8.485663 7.238714 6.889351 7.048744 7.169155 40 H 6.736955 5.109249 4.582949 4.582318 4.738393 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388940 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717869 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529584 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715332 32 H 6.709690 7.846654 6.941186 8.667656 6.993580 33 H 5.682927 7.575823 7.146219 11.145534 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670263 3.409433 39 H 6.173897 5.881866 4.631216 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375471 5.095156 4.964195 9.808001 6.071032 45 H 2.547184 3.860299 3.476798 8.050764 4.410007 46 H 2.756531 4.804553 4.176144 8.526394 5.058109 47 H 2.705172 4.535833 4.423703 9.433454 5.598739 48 H 3.435112 5.728533 5.400643 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662476 27 C 8.640953 9.537851 9.292108 8.082243 7.010790 28 C 10.027329 10.922809 10.652763 9.422823 8.377763 29 C 10.787118 11.783689 11.641018 10.465434 9.337209 30 C 10.268327 11.367643 11.388503 10.305493 9.085036 31 C 8.911246 10.036673 10.119137 9.086594 7.831766 32 H 7.742237 8.164424 7.888660 7.145737 6.668360 33 H 8.991489 9.939577 9.986747 9.087201 8.046021 34 H 5.048919 5.935821 5.782127 4.674045 3.489225 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973121 8.595522 7.334658 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999372 12.151550 12.255778 11.218363 9.964482 44 H 7.016459 8.170905 8.492076 7.731296 6.503097 45 H 5.328543 6.429541 6.742463 6.043587 4.859877 46 H 6.422615 7.400998 7.263599 6.095657 4.868621 47 H 6.813668 7.961522 8.092948 7.108721 5.797769 48 H 7.822464 8.915002 8.895406 7.770298 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547442 5.460618 6.260276 7.057574 7.125566 33 H 3.000168 3.427939 3.797853 3.820753 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295810 9.591886 10.016896 9.192566 37 H 8.274265 9.082178 10.454843 11.099899 10.456301 38 H 9.984004 10.556228 11.941826 12.773665 12.313375 39 H 8.093599 8.125630 9.411448 10.547159 10.529595 40 H 5.852828 6.089155 7.434672 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209200 3.973682 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888535 4.860069 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822152 8.645578 8.506113 5.201008 5.216192 37 H 9.076260 8.204526 9.175981 5.577204 6.812323 38 H 10.968138 8.909826 10.780415 6.957714 8.937252 39 H 9.388496 7.201464 9.357861 4.970934 8.063245 40 H 7.082241 6.331595 7.461516 2.719884 5.603261 41 H 3.370755 5.081253 3.987912 3.169896 4.529553 42 H 3.392128 7.823580 4.583126 6.932386 6.068623 43 H 2.137027 7.935690 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543553 3.046175 46 H 4.263643 7.273944 6.122482 2.643128 3.063190 47 H 4.440395 8.506652 6.753648 3.897127 2.522329 48 H 3.087823 7.768076 5.614744 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300916 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195429 8.745232 10.012469 7.276037 5.403240 42 H 11.085207 12.184462 13.844615 11.523563 9.463383 43 H 9.702902 11.103595 13.066252 11.494730 9.198122 44 H 5.982651 7.017729 8.972870 8.257046 6.076004 45 H 4.760349 5.417556 7.242143 6.630638 4.570557 46 H 5.820731 6.868747 8.433165 6.315203 3.972628 47 H 5.435590 7.015762 8.903302 7.514024 5.114677 48 H 6.733538 8.114916 9.912835 8.025318 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921259037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377519273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3495 3325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2191. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2424 95. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000215 -0.000003050 -0.000002119 2 9 -0.000000308 -0.000001458 -0.000000920 3 9 0.000002413 0.000002892 0.000001463 4 8 0.000000704 0.000000722 0.000000437 5 7 -0.000002194 0.000000796 0.000000968 6 7 -0.000002196 0.000001482 0.000001447 7 7 -0.000002673 0.000002184 0.000002286 8 7 0.000000363 -0.000000888 -0.000000921 9 7 -0.000000379 0.000001612 0.000001159 10 6 -0.000002512 0.000002247 0.000002362 11 6 -0.000002250 0.000001135 0.000001473 12 6 -0.000001371 -0.000000363 0.000000028 13 6 0.000000219 -0.000000022 -0.000000132 14 6 0.000000800 -0.000001232 -0.000001069 15 6 0.000002420 -0.000000986 -0.000001320 16 6 0.000000307 -0.000001594 -0.000001261 17 6 -0.000000605 -0.000002549 -0.000001764 18 6 -0.000000127 -0.000001561 -0.000001022 19 6 -0.000000196 0.000000964 0.000000935 20 6 -0.000000176 -0.000000852 -0.000000584 21 6 -0.000001014 -0.000001311 -0.000000637 22 6 -0.000001051 -0.000000669 -0.000000233 23 6 -0.000000286 0.000000433 0.000000348 24 6 0.000000510 0.000000901 0.000000458 25 6 0.000000641 0.000000237 0.000000026 26 6 0.000000747 0.000000259 -0.000000002 27 6 0.000001288 0.000001451 0.000000733 28 6 0.000001757 0.000001762 0.000000981 29 6 0.000001508 0.000001118 0.000000387 30 6 0.000000703 0.000000039 -0.000000175 31 6 0.000000406 -0.000000455 -0.000000213 32 1 -0.000002985 0.000002976 0.000002866 33 1 -0.000002069 0.000000896 0.000001154 34 1 0.000000599 0.000000478 0.000000189 35 1 0.000000449 -0.000001900 -0.000001463 36 1 -0.000000918 -0.000003313 -0.000002112 37 1 -0.000001639 -0.000002137 -0.000001120 38 1 -0.000001670 -0.000001041 -0.000000321 39 1 0.000001132 0.000001723 0.000000961 40 1 0.000001181 0.000000609 0.000000133 41 1 0.000001593 0.000002030 0.000001007 42 1 0.000001741 0.000001474 0.000000588 43 1 0.000000435 -0.000000530 -0.000000531 44 1 -0.000001772 -0.000000940 -0.000000271 45 1 -0.000001735 -0.000000688 -0.000000074 46 1 0.000002791 -0.000000307 -0.000000923 47 1 0.000002847 -0.000001789 -0.000001985 48 1 0.000002790 -0.000000783 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001411 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 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= 2.64D-11 DEPred=-7.93D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.85168137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81261 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.941955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843465 5.978904 7 7 0 2.756051 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289741 11.927144 10 6 0 3.051714 11.639112 5.571743 11 6 0 1.512232 12.064741 4.232922 12 6 0 -0.149031 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760526 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433761 10.050954 22 6 0 0.860687 5.874085 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929641 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009147 11.663303 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114301 36 1 0 -2.738607 7.100000 8.970170 37 1 0 -0.983345 6.870295 10.480069 38 1 0 0.701974 5.856555 11.966865 39 1 0 3.172401 4.956726 8.560380 40 1 0 1.461710 5.952117 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430751 44 1 0 -0.968712 11.062317 4.851979 45 1 0 -0.299205 10.072562 6.164124 46 1 0 -0.480894 6.483537 3.640659 47 1 0 -2.257138 6.472964 3.592363 48 1 0 -1.339861 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497203 2.810640 0.000000 6 N 5.873950 5.190202 6.102731 3.050004 1.348857 7 N 7.592642 5.337451 5.332953 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066378 8.946687 10.038224 10 C 7.160599 5.850444 5.962849 3.965368 2.078519 11 C 6.566310 4.031935 4.998053 3.704675 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187575 11.508573 12.173122 7.912797 9.039719 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145253 6.701485 7.876091 24 C 6.290489 9.251951 9.856551 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422028 6.025526 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650594 32 H 7.942124 6.924687 6.600361 4.689058 3.120255 33 H 6.760045 3.424441 4.751303 4.184287 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429222 8.663765 11.308062 6.518863 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699084 9.699568 5.747086 7.376951 40 H 4.908821 7.322819 7.945541 3.584585 5.552025 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398407 44 H 4.128052 2.311027 6.100182 3.362675 2.074789 45 H 3.458522 3.834243 6.737501 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341138 0.000000 9 N 9.019438 11.061544 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746181 0.000000 11 C 2.204717 1.319584 5.592612 11.178445 2.084132 12 C 2.423553 3.593246 3.340196 9.959936 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332947 6.692419 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933947 7.965167 2.304646 7.761420 7.254148 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085545 10.192707 6.473620 1.162818 8.901605 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380871 8.643395 3.723888 4.831690 7.550386 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033816 9.216212 5.076317 2.592560 7.976344 24 C 6.240081 8.360849 4.238349 3.511625 7.175095 25 C 5.423048 7.579022 2.857528 4.834713 6.499651 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331002 4.251178 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836081 6.161887 30 C 5.873915 5.293137 6.667717 13.713279 6.122788 31 C 4.886869 4.789401 5.334115 12.496525 5.381604 32 H 2.099530 2.149402 6.262754 9.416436 1.081321 33 H 3.232165 2.148167 6.087734 12.132066 3.144527 34 H 3.170849 4.892412 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794628 8.857537 3.347899 7.720115 8.104360 37 H 6.739603 8.973694 4.064447 5.637740 7.944494 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520280 8.504378 4.881304 3.491962 7.321257 40 H 5.048292 7.074810 2.508211 5.652096 6.090939 41 H 4.104039 4.282642 4.916498 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900291 4.124873 45 H 2.506530 4.195760 2.736966 9.142530 3.746151 46 H 5.570235 6.812840 2.964506 9.588498 6.541281 47 H 6.602706 7.828140 3.475377 10.541081 7.667525 48 H 6.034203 6.809736 4.161723 11.278800 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221012 8.882970 8.861726 8.894290 9.233793 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317520 6.466842 6.131351 6.768046 22 C 9.116556 7.394226 7.528693 7.325894 7.875909 23 C 9.111737 7.595102 7.563946 7.518566 7.907937 24 C 8.235284 6.768333 6.540720 6.572193 6.834911 25 C 7.275246 5.577288 5.290907 5.211967 5.527400 26 C 3.188177 2.501648 1.520204 2.534988 3.004009 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499237 6.460299 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489066 8.260851 8.862815 39 H 8.485690 7.238743 6.889359 7.048739 7.169129 40 H 6.736973 5.109273 4.582956 4.582312 4.738369 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920561 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846619 6.941170 8.667677 6.993574 33 H 5.682926 7.575812 7.146218 11.145552 7.982346 34 H 2.442892 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824595 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808030 6.071049 45 H 2.547179 3.860281 3.476801 8.050796 4.410024 46 H 2.756530 4.804558 4.176136 8.526367 5.058093 47 H 2.705174 4.535844 4.423699 9.433430 5.598726 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010789 28 C 10.027324 10.922804 10.652760 9.422821 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367645 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742219 8.164416 7.888673 7.145764 6.668378 33 H 8.991494 9.939586 9.986762 9.087218 8.046033 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334655 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016475 8.170926 8.492102 7.731323 6.503120 45 H 5.328556 6.429560 6.742491 6.043620 4.859906 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092927 7.108694 5.797745 48 H 7.822456 8.914990 8.895388 7.770275 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192559 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941820 12.773663 12.313377 39 H 8.093603 8.125631 9.411447 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822145 8.645535 8.506099 5.201001 5.216192 37 H 9.076261 8.204494 9.175981 5.577197 6.812329 38 H 10.968142 8.909811 10.780424 6.957710 8.937257 39 H 9.388501 7.201509 9.357881 4.970941 8.063243 40 H 7.082242 6.331626 7.461530 2.719893 5.603258 41 H 3.370755 5.081267 3.987893 3.169894 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935710 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046171 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403242 42 H 11.085202 12.184460 13.844613 11.523562 9.463381 43 H 9.702895 11.103597 13.066257 11.494734 9.198121 44 H 5.982640 7.017739 8.972890 8.257076 6.076027 45 H 4.760326 5.417559 7.242160 6.630676 4.570588 46 H 5.820738 6.868739 8.433148 6.315170 3.972598 47 H 5.435605 7.015762 8.903291 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921715123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377975317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000398 -0.000003040 -0.000002088 2 9 -0.000000333 -0.000001428 -0.000000984 3 9 0.000002412 0.000002884 0.000001482 4 8 0.000000696 0.000000869 0.000000355 5 7 -0.000001792 0.000000618 0.000001046 6 7 -0.000002285 0.000001223 0.000001612 7 7 -0.000002701 0.000002272 0.000002235 8 7 0.000000371 -0.000001016 -0.000000490 9 7 -0.000000285 0.000001543 0.000001257 10 6 -0.000002858 0.000002249 0.000002179 11 6 -0.000002175 0.000001355 0.000001394 12 6 -0.000001371 -0.000000333 0.000000160 13 6 0.000000256 -0.000000148 -0.000000082 14 6 0.000000871 -0.000001212 -0.000001118 15 6 0.000002422 -0.000001020 -0.000001309 16 6 0.000000428 -0.000001644 -0.000001208 17 6 -0.000000378 -0.000002778 -0.000001785 18 6 -0.000000118 -0.000001433 -0.000001113 19 6 -0.000000221 0.000001034 0.000000892 20 6 -0.000000242 -0.000000826 -0.000000541 21 6 -0.000001019 -0.000001283 -0.000000828 22 6 -0.000001184 -0.000000625 -0.000000187 23 6 -0.000000283 0.000000417 0.000000342 24 6 0.000000564 0.000000884 0.000000359 25 6 0.000000425 0.000000318 0.000000049 26 6 0.000000600 0.000000372 0.000000145 27 6 0.000001498 0.000001396 0.000000605 28 6 0.000001738 0.000001874 0.000000729 29 6 0.000001368 0.000001138 0.000000532 30 6 0.000000803 -0.000000002 -0.000000183 31 6 0.000000328 -0.000000251 -0.000000516 32 1 -0.000003016 0.000002926 0.000002839 33 1 -0.000002093 0.000000879 0.000001132 34 1 0.000000449 0.000000496 0.000000245 35 1 0.000000448 -0.000001858 -0.000001467 36 1 -0.000000908 -0.000003287 -0.000002182 37 1 -0.000001592 -0.000002169 -0.000001136 38 1 -0.000001655 -0.000001053 -0.000000296 39 1 0.000001171 0.000001727 0.000000965 40 1 0.000001212 0.000000606 0.000000179 41 1 0.000001655 0.000001939 0.000001044 42 1 0.000001744 0.000001446 0.000000650 43 1 0.000000517 -0.000000576 -0.000000491 44 1 -0.000001762 -0.000000986 -0.000000250 45 1 -0.000001711 -0.000000668 -0.000000038 46 1 0.000002811 -0.000000304 -0.000000899 47 1 0.000002820 -0.000001781 -0.000001970 48 1 0.000002773 -0.000000745 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000058 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= -2.41D-11 DEPred=-6.94D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.83114291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00003 0.00003 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80356 D65 -1.81264 0.00000 0.00000 0.00003 0.00003 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00003 0.00003 0.27505 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86595 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.919065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996306 7.972870 6.691878 2 9 0 -2.042495 10.785562 2.824378 3 9 0 2.437550 9.519136 0.032415 4 8 0 1.047521 8.397413 4.476810 5 7 0 1.088621 11.135369 5.110540 6 7 0 2.078655 10.843435 5.978886 7 7 0 2.756060 12.416614 4.498230 8 7 0 -0.525811 7.362375 6.471547 9 7 0 3.815707 4.289788 11.927164 10 6 0 3.051735 11.639086 5.571722 11 6 0 1.512237 12.064735 4.232927 12 6 0 -0.149019 10.399690 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367160 7.088611 3.437478 16 6 0 -1.515319 7.866020 5.789411 17 6 0 -2.201026 7.294458 8.052823 18 6 0 -0.885719 7.039705 7.759744 19 6 0 3.020134 4.760562 11.221770 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086661 6.433753 10.050953 22 6 0 0.860677 5.874090 10.893471 23 6 0 2.039616 5.337506 10.355809 24 6 0 2.257467 5.370853 8.971711 25 6 0 1.301103 5.929658 8.137436 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187287 9.343376 2.014957 28 6 0 1.327446 9.829059 0.722526 29 6 0 0.361939 10.624962 0.121479 30 6 0 -0.782143 10.938190 0.849600 31 6 0 -0.919447 10.450147 2.139863 32 1 0 4.009175 11.663268 6.073698 33 1 0 0.888005 12.447580 3.438026 34 1 0 0.883795 7.976141 5.342360 35 1 0 -2.247598 8.940689 4.114307 36 1 0 -2.738623 7.099949 8.970152 37 1 0 -0.983367 6.870273 10.480062 38 1 0 0.701958 5.856554 11.966867 39 1 0 3.172421 4.956770 8.560397 40 1 0 1.461725 5.952139 7.064907 41 1 0 1.964084 8.734165 2.460240 42 1 0 0.507698 10.988534 -0.889977 43 1 0 -1.569448 11.556211 0.430768 44 1 0 -0.968699 11.062310 4.851995 45 1 0 -0.299184 10.072545 6.164129 46 1 0 -0.480912 6.483537 3.640642 47 1 0 -2.257156 6.472974 3.592355 48 1 0 -1.339880 7.401358 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876326 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630260 4.240518 4.789895 0.000000 5 N 5.402653 3.892659 5.497197 2.810642 0.000000 6 N 5.873988 5.190197 6.102711 3.049999 1.348857 7 N 7.592673 5.337438 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323681 9 N 9.347557 12.624355 13.066386 8.946687 10.038194 10 C 7.160635 5.850435 5.962829 3.965369 2.078518 11 C 6.566336 4.031924 4.998057 3.704686 1.346617 12 C 4.052668 3.011242 5.787040 2.423315 1.439971 13 C 4.016575 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984952 5.901581 2.439509 3.829681 15 C 3.745284 3.807810 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288845 9.528511 4.955546 5.850760 18 C 2.542776 6.302968 8.769453 4.044557 5.262201 19 C 8.187575 11.508563 12.173130 7.912797 9.039692 20 C 3.981365 7.578748 9.445948 4.705145 5.949931 21 C 4.703009 8.659498 10.782501 6.017757 6.920560 22 C 6.077383 9.882370 11.564403 6.897507 7.821464 23 C 6.762400 10.152212 11.145261 6.701485 7.876068 24 C 6.290490 9.251943 9.856556 5.552312 7.035942 25 C 4.973135 7.936500 8.936846 4.422024 6.025501 26 C 5.250415 2.378007 3.626311 2.353176 2.973475 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600884 4.085240 1.343368 4.027731 4.584556 29 C 7.841017 3.621154 2.353497 4.939728 5.067476 30 C 6.915770 2.347666 3.612191 4.791647 4.657709 31 C 5.583108 1.357314 4.071554 3.680218 3.650588 32 H 7.942163 6.924678 6.600333 4.689057 3.120254 33 H 6.760063 3.424427 4.751322 4.184301 2.135286 34 H 4.108089 4.774543 5.743736 0.976449 3.174337 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199922 10.607939 6.017343 6.769713 37 H 4.429219 8.663760 11.308072 6.518872 7.163515 38 H 6.780963 10.743009 12.603886 7.916838 8.661675 39 H 7.116278 9.699076 9.699571 5.747077 7.376910 40 H 4.908823 7.322815 7.945542 3.584574 5.551992 41 H 6.564435 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353758 2.558719 4.512692 5.761683 5.398399 44 H 4.128075 2.311030 6.100186 3.362675 2.074789 45 H 3.458558 3.834249 6.737499 2.732532 2.040992 46 H 4.225560 4.648898 5.545411 2.588089 5.124800 47 H 3.521800 4.385691 6.632687 3.925126 5.936079 48 H 4.644688 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375356 6.341135 0.000000 9 N 9.019404 11.061520 7.619273 0.000000 10 C 1.321260 1.358072 5.647901 9.746152 0.000000 11 C 2.204717 1.319584 5.592607 11.178420 2.084132 12 C 2.423553 3.593246 3.340184 9.959907 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587163 5.834327 2.469416 10.024803 5.678486 15 C 5.694830 6.820099 3.160441 10.332971 6.692417 16 C 4.670926 6.373362 1.303110 8.881514 5.928018 17 C 5.933980 7.965194 2.304645 7.761420 7.254182 18 C 5.140752 7.267130 1.375899 6.858050 6.437802 19 C 8.085515 10.192686 6.473621 1.162818 8.901580 20 C 5.499936 7.730938 2.454549 5.391183 6.706132 21 C 6.380879 8.643404 3.723887 4.831690 7.550400 22 C 7.094435 9.343244 4.867314 3.508666 8.145977 23 C 7.033793 9.216198 5.076318 2.592560 7.976327 24 C 6.240043 8.360824 4.238350 3.511626 7.175064 25 C 5.423018 7.579005 2.857529 4.834713 6.499628 26 C 3.993675 4.247011 4.401534 11.272722 4.574372 27 C 4.330987 4.251175 5.169165 11.432375 4.625692 28 C 5.405793 4.795031 6.524595 12.744367 5.455646 29 C 6.107705 5.300734 7.194160 13.836081 6.161866 30 C 5.873901 5.293120 6.667718 13.713275 6.122770 31 C 4.886859 4.789388 5.334115 12.496519 5.381591 32 H 2.099530 2.149401 6.262753 9.416406 1.081321 33 H 3.232166 2.148167 6.087728 12.132043 3.144527 34 H 3.170841 4.892416 1.907554 8.095983 4.262598 35 H 5.080704 6.104592 3.318464 10.928645 6.122771 36 H 6.794669 8.857571 3.347899 7.720114 8.104403 37 H 6.739628 8.973714 4.064445 5.637740 7.944523 38 H 7.913292 10.150580 5.828675 3.485938 8.936275 39 H 6.520226 8.504341 4.881305 3.491963 7.321208 40 H 5.048249 7.074784 2.508214 5.652096 6.090903 41 H 4.104024 4.282646 4.916500 10.620906 4.393503 42 H 7.047711 6.010600 8.270986 14.835606 6.974876 43 H 6.678197 5.999547 7.427547 14.627642 6.913148 44 H 3.256402 3.979086 4.063080 10.900257 4.124872 45 H 2.506532 4.195760 2.736949 9.142493 3.746152 46 H 5.570231 6.812844 2.964522 9.588530 6.541280 47 H 6.602705 7.828142 3.475391 10.541111 7.667525 48 H 6.034197 6.809735 4.161734 11.278825 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803919 3.914667 2.552178 1.532916 0.000000 16 C 5.405363 2.952302 2.506310 1.501619 2.481513 17 C 7.150907 4.730105 4.783758 3.914677 4.694584 18 C 6.590869 4.327564 4.230884 3.663405 4.349271 19 C 10.220989 8.882943 8.861720 8.894293 9.233816 20 C 7.277388 5.294020 5.231028 4.918121 5.468144 21 C 8.253113 6.317511 6.466842 6.131351 6.768055 22 C 9.116549 7.394211 7.528691 7.325895 7.875922 23 C 9.111720 7.595078 7.563941 7.518568 7.907958 24 C 8.235260 6.768304 6.540712 6.572197 6.834936 25 C 7.275228 5.577263 5.290900 5.211971 5.527422 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525731 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535391 33 H 1.080788 2.853930 3.505579 4.809978 5.814147 34 H 4.282801 2.642687 1.921560 2.497053 3.079461 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072188 5.684360 5.842803 4.953398 5.700133 37 H 8.499246 6.460298 6.755597 6.299391 7.056413 38 H 9.950472 8.249549 8.489066 8.260851 8.862827 39 H 8.485657 7.238709 6.889349 7.048744 7.169159 40 H 6.736950 5.109244 4.582946 4.582318 4.738396 41 H 3.799905 3.793033 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773954 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536005 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411434 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220426 6.527390 10.446383 7.324448 28 C 6.132549 8.521007 7.886762 11.780873 8.709603 29 C 6.577333 8.975926 8.529584 12.832523 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823776 6.573835 11.418087 7.715332 32 H 6.709691 7.846657 6.941187 8.667652 6.993579 33 H 5.682928 7.575825 7.146219 11.145532 7.982340 34 H 2.442894 4.162622 3.138763 7.033587 3.729525 35 H 2.120641 4.268975 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611035 2.940548 37 H 4.824593 2.748475 2.727339 4.585742 2.161953 38 H 6.864054 5.080809 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251185 9.678283 6.859644 42 H 7.645712 10.047738 9.610022 13.848984 10.578392 43 H 6.506573 8.755407 8.635982 13.553259 9.826389 44 H 3.375472 5.095158 4.964195 9.807999 6.071031 45 H 2.547185 3.860302 3.476798 8.050761 4.410006 46 H 2.756531 4.804552 4.176145 8.526398 5.058110 47 H 2.705172 4.535831 4.423704 9.433458 5.598740 48 H 3.435112 5.728532 5.400644 10.196896 6.507687 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864568 6.662475 27 C 8.640954 9.537852 9.292108 8.082243 7.010789 28 C 10.027330 10.922810 10.652764 9.422823 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337208 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742239 8.164425 7.888657 7.145730 6.668355 33 H 8.991490 9.939576 9.986745 9.087198 8.046018 34 H 5.048920 5.935822 5.782127 4.674044 3.489224 35 H 6.796921 8.063651 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286841 4.287467 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192458 8.973122 8.595522 7.334657 6.366738 42 H 11.866054 12.850361 12.678666 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016458 8.170904 8.492073 7.731293 6.503094 45 H 5.328543 6.429539 6.742460 6.043583 4.859873 46 H 6.422616 7.401001 7.263602 6.095660 4.868625 47 H 6.813669 7.961523 8.092951 7.108725 5.797772 48 H 7.822465 8.915004 8.895408 7.770300 6.493778 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547441 5.460616 6.260275 7.057572 7.125564 33 H 3.000169 3.427941 3.797855 3.820755 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272193 8.295810 9.591886 10.016896 9.192567 37 H 8.274266 9.082179 10.454845 11.099900 10.456302 38 H 9.984005 10.556230 11.941827 12.773666 12.313376 39 H 8.093597 8.125629 9.411447 10.547158 10.529594 40 H 5.852827 6.089154 7.434671 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421685 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888534 4.860069 0.000000 35 H 2.817956 7.099215 4.752645 3.499155 0.000000 36 H 7.822153 8.645583 8.506115 5.201009 5.216192 37 H 9.076261 8.204531 9.175983 5.577206 6.812323 38 H 10.968139 8.909829 10.780415 6.957716 8.937251 39 H 9.388495 7.201454 9.357856 4.970932 8.063245 40 H 7.082239 6.331587 7.461512 2.719881 5.603262 41 H 3.370755 5.081252 3.987914 3.169896 4.529553 42 H 3.392128 7.823578 4.583128 6.932386 6.068623 43 H 2.137027 7.935689 3.984622 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632717 2.584770 45 H 4.089258 4.593532 3.805502 2.543552 3.046175 46 H 4.263643 7.273944 6.122482 2.643130 3.063190 47 H 4.440395 8.506652 6.753648 3.897128 2.522329 48 H 3.087822 7.768075 5.614744 3.740214 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729051 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195430 8.745234 10.012471 7.276036 5.403238 42 H 11.085208 12.184463 13.844616 11.523562 9.463382 43 H 9.702903 11.103595 13.066253 11.494729 9.198121 44 H 5.982654 7.017729 8.972869 8.257041 6.076000 45 H 4.760352 5.417558 7.242143 6.630633 4.570552 46 H 5.820730 6.868747 8.433167 6.315207 3.972632 47 H 5.435588 7.015761 8.903302 7.514029 5.114681 48 H 6.733537 8.114916 9.912837 8.025321 5.639174 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761352 4.391126 47 H 4.920725 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921035298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377295542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000027 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2439 2171. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000156 -0.000003056 -0.000002128 2 9 -0.000000288 -0.000001467 -0.000000931 3 9 0.000002431 0.000002889 0.000001450 4 8 0.000000692 0.000000728 0.000000441 5 7 -0.000002193 0.000000811 0.000000957 6 7 -0.000002213 0.000001488 0.000001434 7 7 -0.000002674 0.000002191 0.000002271 8 7 0.000000340 -0.000000849 -0.000001028 9 7 -0.000000397 0.000001625 0.000001143 10 6 -0.000002498 0.000002240 0.000002385 11 6 -0.000002279 0.000001113 0.000001479 12 6 -0.000001365 -0.000000353 0.000000029 13 6 0.000000203 -0.000000014 -0.000000151 14 6 0.000000787 -0.000001230 -0.000001046 15 6 0.000002408 -0.000000986 -0.000001324 16 6 0.000000289 -0.000001583 -0.000001298 17 6 -0.000000674 -0.000002533 -0.000001754 18 6 -0.000000141 -0.000001571 -0.000000978 19 6 -0.000000287 0.000001015 0.000000855 20 6 -0.000000156 -0.000000865 -0.000000565 21 6 -0.000000979 -0.000001335 -0.000000578 22 6 -0.000000953 -0.000000717 -0.000000263 23 6 -0.000000295 0.000000438 0.000000344 24 6 0.000000512 0.000000886 0.000000576 25 6 0.000000696 0.000000209 0.000000048 26 6 0.000000747 0.000000269 -0.000000025 27 6 0.000001260 0.000001456 0.000000761 28 6 0.000001764 0.000001752 0.000000999 29 6 0.000001503 0.000001125 0.000000373 30 6 0.000000682 0.000000038 -0.000000149 31 6 0.000000423 -0.000000470 -0.000000189 32 1 -0.000002976 0.000002980 0.000002872 33 1 -0.000002059 0.000000892 0.000001162 34 1 0.000000613 0.000000469 0.000000194 35 1 0.000000468 -0.000001916 -0.000001454 36 1 -0.000000922 -0.000003316 -0.000002097 37 1 -0.000001651 -0.000002128 -0.000001116 38 1 -0.000001668 -0.000001037 -0.000000353 39 1 0.000001106 0.000001734 0.000000968 40 1 0.000001182 0.000000611 0.000000108 41 1 0.000001592 0.000002036 0.000001003 42 1 0.000001744 0.000001477 0.000000577 43 1 0.000000434 -0.000000529 -0.000000534 44 1 -0.000001760 -0.000000947 -0.000000264 45 1 -0.000001731 -0.000000683 -0.000000082 46 1 0.000002791 -0.000000311 -0.000000926 47 1 0.000002857 -0.000001787 -0.000001989 48 1 0.000002790 -0.000000788 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001411 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 0.000000057 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= 1.14D-11 DEPred=-8.92D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.81046332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425108D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33741 D64 -0.80356 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27505 -0.00000 0.00000 -0.00003 -0.00003 0.27502 D68 -2.86595 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.241850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972909 6.691892 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519134 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843465 5.978904 7 7 0 2.756051 12.416625 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289740 11.927143 10 6 0 3.051714 11.639112 5.571743 11 6 0 1.512232 12.064741 4.232921 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311801 4.361174 15 6 0 -1.367144 7.088605 3.437487 16 6 0 -1.515316 7.866029 5.789414 17 6 0 -2.201013 7.294496 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760525 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433760 10.050954 22 6 0 0.860687 5.874084 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257456 5.370823 8.971699 25 6 0 1.301095 5.929642 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327451 9.829053 0.722528 29 6 0 0.361940 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009147 11.663303 6.073732 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114301 36 1 0 -2.738607 7.100002 8.970171 37 1 0 -0.983346 6.870293 10.480069 38 1 0 0.701974 5.856553 11.966864 39 1 0 3.172402 4.956726 8.560380 40 1 0 1.461710 5.952118 7.064899 41 1 0 1.964092 8.734176 2.460251 42 1 0 0.507700 10.988512 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480893 6.483537 3.640659 47 1 0 -2.257137 6.472964 3.592363 48 1 0 -1.339861 7.401345 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402622 3.892664 5.497204 2.810640 0.000000 6 N 5.873949 5.190202 6.102732 3.050004 1.348857 7 N 7.592642 5.337451 5.332954 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323690 9 N 9.347558 12.624366 13.066377 8.946687 10.038225 10 C 7.160598 5.850444 5.962849 3.965367 2.078519 11 C 6.566310 4.031935 4.998054 3.704675 1.346617 12 C 4.052641 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745301 3.807808 5.654883 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288837 9.528506 4.955538 5.850736 18 C 2.542776 6.302967 8.769448 4.044552 5.262196 19 C 8.187576 11.508573 12.173121 7.912797 9.039720 20 C 3.981366 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659504 10.782493 6.017750 6.920562 22 C 6.077384 9.882377 11.564394 6.897502 7.821474 23 C 6.762400 10.152220 11.145253 6.701485 7.876091 24 C 6.290490 9.251951 9.856550 5.552316 7.035973 25 C 4.973135 7.936505 8.936842 4.422028 6.025526 26 C 5.250406 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841010 3.621155 2.353497 4.939727 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657718 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942123 6.924688 6.600361 4.689058 3.120255 33 H 6.760045 3.424441 4.751303 4.184286 2.135286 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199912 10.607933 6.017334 6.769683 37 H 4.429222 8.663765 11.308062 6.518863 7.163506 38 H 6.780964 10.743018 12.603875 7.916831 8.661681 39 H 7.116277 9.699084 9.699568 5.747086 7.376951 40 H 4.908822 7.322818 7.945540 3.584584 5.552024 41 H 6.564430 4.515916 2.595127 2.240546 3.681892 42 H 8.880129 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128052 2.311027 6.100182 3.362675 2.074789 45 H 3.458521 3.834243 6.737502 2.732535 2.040991 46 H 4.225576 4.648897 5.545412 2.588090 5.124800 47 H 3.521828 4.385688 6.632685 3.925127 5.936079 48 H 4.644703 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375363 6.341138 0.000000 9 N 9.019439 11.061545 7.619272 0.000000 10 C 1.321260 1.358072 5.647904 9.746182 0.000000 11 C 2.204717 1.319584 5.592613 11.178446 2.084132 12 C 2.423553 3.593246 3.340197 9.959937 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160429 10.332946 6.692418 16 C 4.670918 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304646 7.761421 7.254147 18 C 5.140741 7.267120 1.375900 6.858050 6.437788 19 C 8.085546 10.192708 6.473620 1.162818 8.901605 20 C 5.499939 7.730937 2.454549 5.391183 6.706130 21 C 6.380871 8.643396 3.723888 4.831690 7.550387 22 C 7.094438 9.343245 4.867315 3.508665 8.145974 23 C 7.033817 9.216213 5.076317 2.592560 7.976345 24 C 6.240081 8.360848 4.238349 3.511626 7.175095 25 C 5.423048 7.579022 2.857528 4.834713 6.499651 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331003 4.251178 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300750 7.194158 13.836081 6.161888 30 C 5.873915 5.293137 6.667717 13.713279 6.122789 31 C 4.886869 4.789401 5.334115 12.496525 5.381604 32 H 2.099530 2.149402 6.262754 9.416437 1.081321 33 H 3.232165 2.148167 6.087735 12.132067 3.144527 34 H 3.170849 4.892412 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794627 8.857536 3.347899 7.720116 8.104359 37 H 6.739604 8.973695 4.064447 5.637740 7.944495 38 H 7.913289 10.150575 5.828676 3.485938 8.936265 39 H 6.520280 8.504378 4.881304 3.491962 7.321256 40 H 5.048291 7.074809 2.508211 5.652096 6.090938 41 H 4.104039 4.282642 4.916498 10.620899 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063096 10.900292 4.124873 45 H 2.506530 4.195760 2.736966 9.142531 3.746151 46 H 5.570235 6.812839 2.964506 9.588497 6.541280 47 H 6.602706 7.828140 3.475377 10.541080 7.667525 48 H 6.034203 6.809735 4.161723 11.278799 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730089 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349265 19 C 10.221012 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294033 5.231030 4.918119 5.468132 21 C 8.253113 6.317520 6.466842 6.131351 6.768046 22 C 9.116557 7.394227 7.528693 7.325894 7.875908 23 C 9.111738 7.595103 7.563946 7.518566 7.907937 24 C 8.235284 6.768333 6.540719 6.572193 6.834911 25 C 7.275245 5.577288 5.290906 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534988 3.004008 27 C 3.525727 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136835 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446417 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072161 5.684340 5.842793 4.953398 5.700143 37 H 8.499238 6.460300 6.755595 6.299393 7.056410 38 H 9.950476 8.249562 8.489067 8.260851 8.862815 39 H 8.485689 7.238743 6.889359 7.048739 7.169129 40 H 6.736972 5.109272 4.582956 4.582312 4.738368 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088013 5.429666 6.191295 6.119748 43 H 4.920562 5.047144 4.693797 5.099732 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871667 7.220420 6.527386 10.446380 7.324444 28 C 6.132546 8.521001 7.886758 11.780869 8.709599 29 C 6.577330 8.975921 8.529580 12.832522 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573833 11.418093 7.715333 32 H 6.709681 7.846618 6.941170 8.667677 6.993574 33 H 5.682926 7.575811 7.146218 11.145553 7.982347 34 H 2.442892 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585742 2.161954 38 H 6.864055 5.080810 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645709 10.047733 9.610018 13.848983 10.578389 43 H 6.506570 8.755400 8.635980 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050798 4.410024 46 H 2.756530 4.804558 4.176136 8.526366 5.058092 47 H 2.705174 4.535845 4.423699 9.433429 5.598726 48 H 3.435112 5.728539 5.400638 10.196872 6.507674 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082242 7.010788 28 C 10.027324 10.922804 10.652760 9.422820 8.377760 29 C 10.787116 11.783687 11.641017 10.465433 9.337207 30 C 10.268329 11.367646 11.388506 10.305495 9.085036 31 C 8.911248 10.036676 10.119141 9.086597 7.831768 32 H 7.742219 8.164417 7.888673 7.145764 6.668378 33 H 8.991495 9.939587 9.986763 9.087218 8.046033 34 H 5.048914 5.935818 5.782127 4.674049 3.489228 35 H 6.796926 8.063655 8.385673 7.525537 6.151839 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595516 7.334654 6.366736 42 H 11.866051 12.850358 12.678665 11.483592 10.378624 43 H 10.999375 12.151554 12.255782 11.218365 9.964483 44 H 7.016476 8.170927 8.492102 7.731324 6.503120 45 H 5.328557 6.429561 6.742492 6.043620 4.859906 46 H 6.422600 7.400979 7.263573 6.095628 4.868595 47 H 6.813660 7.961508 8.092926 7.108693 5.797744 48 H 7.822456 8.914990 8.895387 7.770275 6.493756 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260300 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016889 9.192559 37 H 8.274264 9.082172 10.454839 11.099897 10.456303 38 H 9.984005 10.556223 11.941821 12.773664 12.313378 39 H 8.093602 8.125630 9.411447 10.547158 10.529597 40 H 5.852830 6.089155 7.434670 8.441325 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883203 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753058 5.687580 6.012121 5.443940 48 H 2.666548 3.209197 3.973679 4.293689 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822145 8.645534 8.506098 5.201001 5.216192 37 H 9.076262 8.204494 9.175983 5.577197 6.812330 38 H 10.968142 8.909812 10.780425 6.957710 8.937257 39 H 9.388500 7.201509 9.357881 4.970940 8.063243 40 H 7.082241 6.331625 7.461529 2.719892 5.603257 41 H 3.370755 5.081267 3.987893 3.169894 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068620 43 H 2.137027 7.935711 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046171 46 H 4.263642 7.273945 6.122475 2.643121 3.063190 47 H 4.440392 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740207 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276036 5.403241 42 H 11.085201 12.184460 13.844613 11.523561 9.463380 43 H 9.702895 11.103598 13.066258 11.494733 9.198121 44 H 5.982640 7.017741 8.972891 8.257076 6.076027 45 H 4.760325 5.417560 7.242161 6.630677 4.570588 46 H 5.820738 6.868738 8.433148 6.315169 3.972598 47 H 5.435605 7.015762 8.903290 7.513991 5.114647 48 H 6.733546 8.114913 9.912825 8.025291 5.639146 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920725 6.937286 6.025597 4.930399 4.837826 48 H 3.563344 5.200210 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921716659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377976846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000028 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000321 -0.000003042 -0.000002102 2 9 -0.000000313 -0.000001435 -0.000001003 3 9 0.000002423 0.000002885 0.000001474 4 8 0.000000691 0.000000898 0.000000358 5 7 -0.000001722 0.000000636 0.000001020 6 7 -0.000002329 0.000001219 0.000001610 7 7 -0.000002738 0.000002276 0.000002199 8 7 0.000000394 -0.000000994 -0.000000600 9 7 -0.000000283 0.000001543 0.000001260 10 6 -0.000002865 0.000002246 0.000002199 11 6 -0.000002178 0.000001341 0.000001424 12 6 -0.000001326 -0.000000325 0.000000168 13 6 0.000000214 -0.000000201 -0.000000124 14 6 0.000000858 -0.000001191 -0.000001076 15 6 0.000002394 -0.000001016 -0.000001314 16 6 0.000000370 -0.000001642 -0.000001213 17 6 -0.000000455 -0.000002758 -0.000001812 18 6 -0.000000135 -0.000001443 -0.000001034 19 6 -0.000000333 0.000001102 0.000000795 20 6 -0.000000227 -0.000000827 -0.000000537 21 6 -0.000001018 -0.000001289 -0.000000749 22 6 -0.000001091 -0.000000669 -0.000000219 23 6 -0.000000238 0.000000387 0.000000357 24 6 0.000000572 0.000000866 0.000000485 25 6 0.000000497 0.000000282 0.000000035 26 6 0.000000620 0.000000385 0.000000123 27 6 0.000001468 0.000001408 0.000000628 28 6 0.000001765 0.000001845 0.000000764 29 6 0.000001369 0.000001151 0.000000507 30 6 0.000000760 0.000000005 -0.000000151 31 6 0.000000334 -0.000000267 -0.000000484 32 1 -0.000003009 0.000002930 0.000002844 33 1 -0.000002080 0.000000870 0.000001135 34 1 0.000000450 0.000000492 0.000000250 35 1 0.000000473 -0.000001877 -0.000001461 36 1 -0.000000904 -0.000003286 -0.000002162 37 1 -0.000001607 -0.000002155 -0.000001147 38 1 -0.000001667 -0.000001042 -0.000000319 39 1 0.000001134 0.000001740 0.000000958 40 1 0.000001199 0.000000613 0.000000153 41 1 0.000001653 0.000001946 0.000001032 42 1 0.000001746 0.000001449 0.000000633 43 1 0.000000519 -0.000000578 -0.000000499 44 1 -0.000001779 -0.000000978 -0.000000251 45 1 -0.000001715 -0.000000668 -0.000000026 46 1 0.000002815 -0.000000308 -0.000000900 47 1 0.000002841 -0.000001772 -0.000001976 48 1 0.000002774 -0.000000753 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001412 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 0.000000048 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= 2.55D-11 DEPred=-9.24D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.51559794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425122D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00000 0.00000 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00000 0.00000 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00000 0.00000 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00001 0.00001 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.127496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972881 6.691883 2 9 0 -2.042497 10.785557 2.824374 3 9 0 2.437554 9.519137 0.032418 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088617 11.135373 5.110540 6 7 0 2.078648 10.843443 5.978890 7 7 0 2.756057 12.416618 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815705 4.289775 11.927158 10 6 0 3.051729 11.639094 5.571726 11 6 0 1.512234 12.064737 4.232925 12 6 0 -0.149022 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361174 15 6 0 -1.367156 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294469 8.052827 18 6 0 -0.885718 7.039709 7.759745 19 6 0 3.020133 4.760552 11.221765 20 6 0 0.115652 6.462882 8.663407 21 6 0 -0.086658 6.433755 10.050954 22 6 0 0.860680 5.874088 10.893470 23 6 0 2.039616 5.337499 10.355806 24 6 0 2.257464 5.370843 8.971707 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624958 0.121478 30 6 0 -0.782143 10.938185 0.849596 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009167 11.663279 6.073705 33 1 0 0.888004 12.447578 3.438021 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940687 4.114306 36 1 0 -2.738618 7.099965 8.970158 37 1 0 -0.983361 6.870279 10.480064 38 1 0 0.701963 5.856555 11.966867 39 1 0 3.172415 4.956757 8.560392 40 1 0 1.461720 5.952132 7.064904 41 1 0 1.964087 8.734169 2.460244 42 1 0 0.507700 10.988529 -0.889978 43 1 0 -1.569449 11.556203 0.430763 44 1 0 -0.968703 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402644 3.892660 5.497197 2.810641 0.000000 6 N 5.873977 5.190199 6.102715 3.050000 1.348857 7 N 7.592663 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347558 12.624358 13.066383 8.946687 10.038202 10 C 7.160625 5.850437 5.962832 3.965369 2.078518 11 C 6.566328 4.031927 4.998054 3.704683 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745289 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039699 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782499 6.017755 6.920561 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152214 11.145259 6.701485 7.876075 24 C 6.290490 9.251946 9.856554 5.552313 7.035951 25 C 4.973135 7.936502 8.936845 4.422025 6.025509 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578214 28 C 7.600883 4.085240 1.343368 4.027731 4.584557 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942152 6.924680 6.600338 4.689058 3.120254 33 H 6.760057 3.424429 4.751316 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769704 37 H 4.429220 8.663762 11.308069 6.518869 7.163512 38 H 6.780963 10.743012 12.603882 7.916836 8.661676 39 H 7.116278 9.699079 9.699570 5.747080 7.376922 40 H 4.908823 7.322816 7.945542 3.584577 5.552002 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353756 2.558719 4.512692 5.761683 5.398401 44 H 4.128067 2.311030 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040992 46 H 4.225565 4.648897 5.545413 2.588089 5.124800 47 H 3.521809 4.385690 6.632688 3.925127 5.936079 48 H 4.644692 3.483510 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019414 11.061528 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746161 0.000000 11 C 2.204717 1.319584 5.592609 11.178427 2.084132 12 C 2.423553 3.593246 3.340187 9.959915 3.460160 13 C 3.273616 4.331232 2.941162 9.944813 4.230186 14 C 4.587164 5.834326 2.469415 10.024802 5.678486 15 C 5.694831 6.820098 3.160438 10.332964 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928016 17 C 5.933971 7.965186 2.304645 7.761420 7.254172 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085524 10.192693 6.473621 1.162818 8.901588 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643402 3.723888 4.831690 7.550397 22 C 7.094437 9.343245 4.867315 3.508665 8.145977 23 C 7.033800 9.216203 5.076317 2.592560 7.976333 24 C 6.240054 8.360833 4.238350 3.511626 7.175074 25 C 5.423028 7.579011 2.857529 4.834713 6.499636 26 C 3.993677 4.247011 4.401534 11.272722 4.574374 27 C 4.330990 4.251174 5.169165 11.432373 4.625694 28 C 5.405796 4.795031 6.524594 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789390 5.334115 12.496520 5.381594 32 H 2.099530 2.149401 6.262754 9.416416 1.081321 33 H 3.232166 2.148167 6.087730 12.132050 3.144527 34 H 3.170844 4.892416 1.907554 8.095984 4.262599 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794657 8.857561 3.347899 7.720115 8.104391 37 H 6.739622 8.973709 4.064446 5.637740 7.944515 38 H 7.913292 10.150579 5.828675 3.485938 8.936273 39 H 6.520242 8.504354 4.881305 3.491963 7.321223 40 H 5.048262 7.074793 2.508213 5.652096 6.090914 41 H 4.104027 4.282644 4.916500 10.620904 4.393504 42 H 7.047715 6.010603 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427547 14.627644 6.913151 44 H 3.256402 3.979086 4.063084 10.900265 4.124872 45 H 2.506532 4.195760 2.736954 9.142502 3.746152 46 H 5.570232 6.812843 2.964518 9.588521 6.541281 47 H 6.602706 7.828141 3.475387 10.541103 7.667525 48 H 6.034199 6.809735 4.161730 11.278818 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952301 2.506309 1.501619 2.481513 17 C 7.150901 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220996 8.882950 8.861722 8.894292 9.233810 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253113 6.317513 6.466842 6.131351 6.768053 22 C 9.116552 7.394215 7.528692 7.325895 7.875919 23 C 9.111725 7.595085 7.563942 7.518568 7.907952 24 C 8.235268 6.768312 6.540714 6.572196 6.834929 25 C 7.275234 5.577270 5.290902 5.211970 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525729 3.553687 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072180 5.684353 5.842800 4.953398 5.700137 37 H 8.499243 6.460298 6.755596 6.299392 7.056413 38 H 9.950473 8.249552 8.489066 8.260851 8.862824 39 H 8.485667 7.238718 6.889352 7.048743 7.169150 40 H 6.736957 5.109252 4.582949 4.582316 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846647 6.941183 8.667661 6.993579 33 H 5.682927 7.575820 7.146218 11.145538 7.982342 34 H 2.442893 4.162619 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553260 9.826389 44 H 3.375472 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476798 8.050770 4.410010 46 H 2.756531 4.804554 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598737 48 H 3.435112 5.728534 5.400642 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537851 9.292107 8.082243 7.010789 28 C 10.027328 10.922808 10.652762 9.422822 8.377762 29 C 10.787118 11.783689 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085035 31 C 8.911247 10.036674 10.119138 9.086594 7.831766 32 H 7.742235 8.164424 7.888663 7.145741 6.668363 33 H 8.991491 9.939579 9.986750 9.087204 8.046022 34 H 5.048918 5.935821 5.782127 4.674046 3.489225 35 H 6.796922 8.063652 8.385671 7.525537 6.151840 36 H 2.940212 4.261085 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595521 7.334656 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255779 11.218363 9.964482 44 H 7.016462 8.170909 8.492080 7.731301 6.503101 45 H 5.328546 6.429544 6.742468 6.043592 4.859882 46 H 6.422612 7.400995 7.263594 6.095652 4.868617 47 H 6.813667 7.961519 8.092945 7.108716 5.797764 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057577 7.125568 33 H 3.000167 3.427936 3.797850 3.820752 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274266 9.082177 10.454843 11.099899 10.456302 38 H 9.984005 10.556228 11.941825 12.773665 12.313376 39 H 8.093599 8.125629 9.411447 10.547158 10.529595 40 H 5.852828 6.089155 7.434671 8.441326 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666550 3.209200 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645570 8.506109 5.201006 5.216192 37 H 9.076261 8.204522 9.175982 5.577203 6.812325 38 H 10.968140 8.909825 10.780418 6.957714 8.937253 39 H 9.388496 7.201472 9.357864 4.970935 8.063245 40 H 7.082240 6.331600 7.461518 2.719884 5.603260 41 H 3.370755 5.081254 3.987908 3.169896 4.529554 42 H 3.392128 7.823583 4.583125 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554314 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593531 3.805503 2.543554 3.046174 46 H 4.263643 7.273944 6.122480 2.643127 3.063190 47 H 4.440394 8.506652 6.753647 3.897126 2.522329 48 H 3.087822 7.768076 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276036 5.403240 42 H 11.085206 12.184462 13.844615 11.523562 9.463382 43 H 9.702901 11.103596 13.066254 11.494731 9.198121 44 H 5.982648 7.017731 8.972874 8.257050 6.076007 45 H 4.760344 5.417558 7.242147 6.630644 4.570562 46 H 5.820733 6.868745 8.433162 6.315197 3.972623 47 H 5.435593 7.015762 8.903300 7.514018 5.114672 48 H 6.733540 8.114915 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542295 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921462737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377722935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000021 -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3035 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 4.38D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000228 -0.000003038 -0.000002114 2 9 -0.000000295 -0.000001465 -0.000000923 3 9 0.000002418 0.000002890 0.000001468 4 8 0.000000721 0.000000734 0.000000430 5 7 -0.000002161 0.000000751 0.000000968 6 7 -0.000002205 0.000001480 0.000001451 7 7 -0.000002675 0.000002183 0.000002286 8 7 0.000000364 -0.000000884 -0.000000890 9 7 -0.000000345 0.000001589 0.000001192 10 6 -0.000002520 0.000002252 0.000002369 11 6 -0.000002251 0.000001169 0.000001461 12 6 -0.000001378 -0.000000331 0.000000039 13 6 0.000000186 -0.000000070 -0.000000123 14 6 0.000000824 -0.000001213 -0.000001079 15 6 0.000002406 -0.000000994 -0.000001322 16 6 0.000000327 -0.000001607 -0.000001266 17 6 -0.000000595 -0.000002576 -0.000001764 18 6 -0.000000142 -0.000001543 -0.000001037 19 6 -0.000000461 0.000001129 0.000000700 20 6 -0.000000169 -0.000000861 -0.000000566 21 6 -0.000000971 -0.000001327 -0.000000597 22 6 -0.000000887 -0.000000746 -0.000000292 23 6 -0.000000226 0.000000394 0.000000400 24 6 0.000000503 0.000000882 0.000000662 25 6 0.000000667 0.000000211 0.000000053 26 6 0.000000682 0.000000281 0.000000025 27 6 0.000001336 0.000001437 0.000000720 28 6 0.000001750 0.000001791 0.000000928 29 6 0.000001474 0.000001127 0.000000414 30 6 0.000000732 0.000000021 -0.000000167 31 6 0.000000378 -0.000000416 -0.000000270 32 1 -0.000002986 0.000002975 0.000002865 33 1 -0.000002069 0.000000884 0.000001148 34 1 0.000000594 0.000000462 0.000000203 35 1 0.000000448 -0.000001889 -0.000001462 36 1 -0.000000913 -0.000003307 -0.000002118 37 1 -0.000001643 -0.000002129 -0.000001129 38 1 -0.000001678 -0.000001031 -0.000000373 39 1 0.000001085 0.000001743 0.000000959 40 1 0.000001178 0.000000613 0.000000125 41 1 0.000001609 0.000002014 0.000001017 42 1 0.000001742 0.000001465 0.000000602 43 1 0.000000451 -0.000000545 -0.000000523 44 1 -0.000001785 -0.000000938 -0.000000269 45 1 -0.000001729 -0.000000689 -0.000000072 46 1 0.000002800 -0.000000311 -0.000000919 47 1 0.000002849 -0.000001789 -0.000001985 48 1 0.000002790 -0.000000778 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001411 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 0.000000050 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= -1.46D-11 DEPred=-5.13D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.14068826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.881427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996291 7.972918 6.691895 2 9 0 -2.042504 10.785543 2.824361 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047525 8.397432 4.476822 5 7 0 1.088602 11.135388 5.110542 6 7 0 2.078624 10.843471 5.978908 7 7 0 2.756048 12.416628 4.498238 8 7 0 -0.525810 7.362372 6.471547 9 7 0 3.815698 4.289731 11.927139 10 6 0 3.051709 11.639118 5.571747 11 6 0 1.512230 12.064741 4.232920 12 6 0 -0.149034 10.399704 5.133792 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367141 7.088604 3.437488 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201011 7.294504 8.052839 18 6 0 -0.885712 7.039722 7.759749 19 6 0 3.020128 4.760518 11.221750 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086646 6.433763 10.050955 22 6 0 0.860689 5.874084 10.893466 23 6 0 2.039614 5.337477 10.355796 24 6 0 2.257454 5.370816 8.971696 25 6 0 1.301093 5.929637 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327453 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938167 0.849586 31 6 0 -0.919450 10.450133 2.139852 32 1 0 4.009140 11.663311 6.073738 33 1 0 0.888010 12.447572 3.438004 34 1 0 0.883796 7.976154 5.342368 35 1 0 -2.247597 8.940680 4.114300 36 1 0 -2.738603 7.100013 8.970175 37 1 0 -0.983340 6.870300 10.480070 38 1 0 0.701979 5.856555 11.966864 39 1 0 3.172396 4.956715 8.560376 40 1 0 1.461706 5.952112 7.064897 41 1 0 1.964095 8.734179 2.460254 42 1 0 0.507702 10.988509 -0.889986 43 1 0 -1.569455 11.556177 0.430746 44 1 0 -0.968715 11.062318 4.851975 45 1 0 -0.299209 10.072565 6.164122 46 1 0 -0.480890 6.483537 3.640662 47 1 0 -2.257134 6.472962 3.592364 48 1 0 -1.339858 7.401343 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876309 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630250 4.240517 4.789895 0.000000 5 N 5.402615 3.892665 5.497203 2.810639 0.000000 6 N 5.873941 5.190204 6.102734 3.050005 1.348857 7 N 7.592635 5.337453 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347557 12.624368 13.066375 8.946687 10.038231 10 C 7.160591 5.850446 5.962851 3.965368 2.078519 11 C 6.566304 4.031938 4.998051 3.704673 1.346617 12 C 4.052635 3.011241 5.787040 2.423316 1.439971 13 C 4.016561 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745304 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955536 5.850731 18 C 2.542776 6.302968 8.769447 4.044551 5.262196 19 C 8.187575 11.508576 12.173119 7.912797 9.039725 20 C 3.981366 7.578753 9.445941 4.705142 5.949940 21 C 4.703011 8.659505 10.782491 6.017748 6.920561 22 C 6.077384 9.882379 11.564392 6.897500 7.821475 23 C 6.762400 10.152223 11.145252 6.701485 7.876096 24 C 6.290489 9.251953 9.856550 5.552317 7.035981 25 C 4.973135 7.936507 8.936842 4.422029 6.025532 26 C 5.250405 2.378007 3.626311 2.353176 2.973481 27 C 6.422947 3.628575 2.350430 2.641042 3.578219 28 C 7.600878 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067485 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583096 1.357314 4.071554 3.680218 3.650596 32 H 7.942115 6.924690 6.600365 4.689059 3.120255 33 H 6.760040 3.424443 4.751297 4.184283 2.135286 34 H 4.108079 4.774543 5.743734 0.976449 3.174342 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199911 10.607933 6.017332 6.769676 37 H 4.429222 8.663766 11.308060 6.518860 7.163502 38 H 6.780965 10.743019 12.603872 7.916829 8.661680 39 H 7.116277 9.699087 9.699568 5.747088 7.376961 40 H 4.908821 7.322820 7.945541 3.584588 5.552033 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880129 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128046 2.311027 6.100181 3.362675 2.074790 45 H 3.458513 3.834243 6.737501 2.732535 2.040991 46 H 4.225579 4.648896 5.545413 2.588090 5.124800 47 H 3.521834 4.385687 6.632687 3.925127 5.936079 48 H 4.644706 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019446 11.061550 7.619272 0.000000 10 C 1.321260 1.358072 5.647905 9.746188 0.000000 11 C 2.204717 1.319584 5.592614 11.178451 2.084132 12 C 2.423553 3.593246 3.340199 9.959942 3.460160 13 C 3.273620 4.331230 2.941166 9.944820 4.230189 14 C 4.587164 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160427 10.332941 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933939 7.965160 2.304646 7.761420 7.254140 18 C 5.140739 7.267118 1.375900 6.858049 6.437786 19 C 8.085552 10.192712 6.473620 1.162818 8.901611 20 C 5.499940 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643394 3.723888 4.831690 7.550384 22 C 7.094438 9.343244 4.867315 3.508665 8.145973 23 C 7.033822 9.216217 5.076317 2.592560 7.976349 24 C 6.240090 8.360855 4.238349 3.511625 7.175104 25 C 5.423056 7.579027 2.857527 4.834712 6.499658 26 C 3.993688 4.247016 4.401535 11.272725 4.574384 27 C 4.331005 4.251177 5.169163 11.432371 4.625708 28 C 5.405813 4.795039 6.524592 12.744361 5.455667 29 C 6.107725 5.300751 7.194159 13.836081 6.161890 30 C 5.873918 5.293139 6.667718 13.713280 6.122791 31 C 4.886871 4.789402 5.334116 12.496526 5.381607 32 H 2.099530 2.149402 6.262755 9.416444 1.081321 33 H 3.232165 2.148167 6.087736 12.132071 3.144527 34 H 3.170852 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794618 8.857528 3.347899 7.720115 8.104350 37 H 6.739598 8.973690 4.064448 5.637740 7.944488 38 H 7.913287 10.150573 5.828676 3.485938 8.936262 39 H 6.520293 8.504388 4.881303 3.491962 7.321269 40 H 5.048303 7.074817 2.508210 5.652096 6.090948 41 H 4.104041 4.282639 4.916497 10.620898 4.393514 42 H 7.047732 6.010619 8.270984 14.835605 6.974902 43 H 6.678212 5.999570 7.427548 14.627651 6.913170 44 H 3.256401 3.979089 4.063099 10.900298 4.124873 45 H 2.506529 4.195760 2.736970 9.142538 3.746151 46 H 5.570236 6.812839 2.964503 9.588491 6.541281 47 H 6.602707 7.828140 3.475374 10.541075 7.667525 48 H 6.034204 6.809735 4.161721 11.278794 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150881 4.730086 4.783748 3.914677 4.694592 18 C 6.590863 4.327566 4.230882 3.663403 4.349265 19 C 10.221017 8.882975 8.861728 8.894289 9.233788 20 C 7.277393 5.294035 5.231030 4.918119 5.468130 21 C 8.253112 6.317521 6.466842 6.131351 6.768044 22 C 9.116557 7.394229 7.528693 7.325894 7.875906 23 C 9.111742 7.595107 7.563947 7.518565 7.907933 24 C 8.235290 6.768339 6.540722 6.572193 6.834906 25 C 7.275250 5.577293 5.290908 5.211967 5.527396 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505572 4.809977 5.814142 34 H 4.282797 2.642695 1.921562 2.497051 3.079453 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072155 5.684335 5.842791 4.953398 5.700146 37 H 8.499234 6.460299 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489066 8.260851 8.862813 39 H 8.485698 7.238751 6.889362 7.048738 7.169123 40 H 6.736979 5.109279 4.582959 4.582311 4.738363 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920563 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220419 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886758 11.780868 8.709599 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934669 12.657110 9.049311 31 C 4.511314 6.823768 6.573834 11.418094 7.715334 32 H 6.709679 7.846610 6.941167 8.667683 6.993573 33 H 5.682925 7.575808 7.146217 11.145557 7.982348 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268976 4.331012 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748476 2.727340 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848982 10.578389 43 H 6.506570 8.755400 8.635981 13.553266 9.826390 44 H 3.375474 5.095145 4.964204 9.808037 6.071052 45 H 2.547178 3.860275 3.476802 8.050804 4.410027 46 H 2.756530 4.804559 4.176135 8.526360 5.058089 47 H 2.705174 4.535848 4.423699 9.433424 5.598724 48 H 3.435112 5.728540 5.400638 10.196868 6.507672 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640946 9.537846 9.292104 8.082242 7.010789 28 C 10.027323 10.922803 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465433 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742215 8.164415 7.888678 7.145773 6.668385 33 H 8.991495 9.939588 9.986766 9.087223 8.046037 34 H 5.048912 5.935817 5.782127 4.674050 3.489230 35 H 6.796926 8.063655 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973111 8.595515 7.334654 6.366736 42 H 11.866050 12.850358 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255783 11.218367 9.964484 44 H 7.016478 8.170931 8.492108 7.731330 6.503126 45 H 5.328558 6.429564 6.742498 6.043628 4.859913 46 H 6.422598 7.400976 7.263568 6.095622 4.868590 47 H 6.813659 7.961505 8.092921 7.108688 5.797739 48 H 7.822454 8.914987 8.895383 7.770270 6.493752 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547456 5.460638 6.260303 7.057602 7.125589 33 H 3.000160 3.427920 3.797836 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454837 11.099896 10.456303 38 H 9.984004 10.556221 11.941819 12.773663 12.313378 39 H 8.093604 8.125631 9.411447 10.547159 10.529599 40 H 5.852832 6.089157 7.434671 8.441326 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012121 5.443940 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817955 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645523 8.506094 5.200998 5.216192 37 H 9.076262 8.204486 9.175981 5.577194 6.812331 38 H 10.968143 8.909807 10.780425 6.957708 8.937258 39 H 9.388502 7.201524 9.357888 4.970943 8.063243 40 H 7.082243 6.331636 7.461534 2.719896 5.603257 41 H 3.370755 5.081269 3.987887 3.169894 4.529554 42 H 3.392128 7.823611 4.583121 6.932386 6.068621 43 H 2.137027 7.935714 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713977 3.632725 2.584773 45 H 4.089255 4.593530 3.805505 2.543565 3.046170 46 H 4.263642 7.273946 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740206 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303119 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195422 8.745220 10.012457 7.276037 5.403243 42 H 11.085200 12.184459 13.844612 11.523562 9.463381 43 H 9.702894 11.103598 13.066259 11.494735 9.198122 44 H 5.982636 7.017741 8.972894 8.257084 6.076033 45 H 4.760319 5.417559 7.242163 6.630686 4.570597 46 H 5.820740 6.868737 8.433144 6.315162 3.972591 47 H 5.435610 7.015763 8.903289 7.513983 5.114640 48 H 6.733548 8.114913 9.912823 8.025285 5.639142 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465203 6.100837 4.761353 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4922041517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378301674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000025 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3011 2475. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000337 -0.000003044 -0.000002112 2 9 -0.000000344 -0.000001423 -0.000000983 3 9 0.000002416 0.000002888 0.000001474 4 8 0.000000668 0.000000874 0.000000381 5 7 -0.000001797 0.000000609 0.000001011 6 7 -0.000002309 0.000001236 0.000001600 7 7 -0.000002688 0.000002262 0.000002248 8 7 0.000000349 -0.000000968 -0.000000606 9 7 -0.000000296 0.000001547 0.000001249 10 6 -0.000002823 0.000002276 0.000002176 11 6 -0.000002200 0.000001344 0.000001423 12 6 -0.000001386 -0.000000321 0.000000170 13 6 0.000000248 -0.000000156 -0.000000136 14 6 0.000000871 -0.000001203 -0.000001073 15 6 0.000002419 -0.000001030 -0.000001319 16 6 0.000000413 -0.000001643 -0.000001224 17 6 -0.000000444 -0.000002769 -0.000001784 18 6 -0.000000130 -0.000001443 -0.000001053 19 6 -0.000000225 0.000001040 0.000000890 20 6 -0.000000211 -0.000000840 -0.000000562 21 6 -0.000001030 -0.000001276 -0.000000757 22 6 -0.000001146 -0.000000644 -0.000000185 23 6 -0.000000267 0.000000406 0.000000358 24 6 0.000000560 0.000000883 0.000000384 25 6 0.000000464 0.000000292 0.000000024 26 6 0.000000682 0.000000352 0.000000090 27 6 0.000001424 0.000001427 0.000000640 28 6 0.000001744 0.000001833 0.000000814 29 6 0.000001426 0.000001126 0.000000487 30 6 0.000000758 0.000000024 -0.000000186 31 6 0.000000381 -0.000000323 -0.000000420 32 1 -0.000003019 0.000002926 0.000002838 33 1 -0.000002081 0.000000868 0.000001138 34 1 0.000000469 0.000000506 0.000000219 35 1 0.000000463 -0.000001871 -0.000001459 36 1 -0.000000909 -0.000003293 -0.000002157 37 1 -0.000001612 -0.000002153 -0.000001143 38 1 -0.000001665 -0.000001045 -0.000000305 39 1 0.000001159 0.000001731 0.000000958 40 1 0.000001202 0.000000613 0.000000167 41 1 0.000001626 0.000001964 0.000001018 42 1 0.000001741 0.000001456 0.000000626 43 1 0.000000492 -0.000000558 -0.000000509 44 1 -0.000001749 -0.000000989 -0.000000238 45 1 -0.000001704 -0.000000659 -0.000000048 46 1 0.000002800 -0.000000298 -0.000000904 47 1 0.000002828 -0.000001782 -0.000001974 48 1 0.000002772 -0.000000755 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001411 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 0.000000046 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= -5.50D-11 DEPred=-7.88D-12 R= 6.98D+00 Trust test= 6.98D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.65208555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 -0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12218 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00000 0.00000 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.825246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691884 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519138 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135374 5.110540 6 7 0 2.078646 10.843445 5.978891 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289772 11.927157 10 6 0 3.051727 11.639096 5.571728 11 6 0 1.512234 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367155 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759745 19 6 0 3.020132 4.760550 11.221764 20 6 0 0.115652 6.462882 8.663408 21 6 0 -0.086656 6.433757 10.050954 22 6 0 0.860681 5.874089 10.893470 23 6 0 2.039616 5.337497 10.355805 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829058 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663282 6.073708 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738617 7.099968 8.970159 37 1 0 -0.983358 6.870282 10.480065 38 1 0 0.701965 5.856557 11.966867 39 1 0 3.172413 4.956752 8.560391 40 1 0 1.461718 5.952129 7.064904 41 1 0 1.964088 8.734170 2.460244 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339875 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497197 2.810641 0.000000 6 N 5.873975 5.190199 6.102715 3.050001 1.348857 7 N 7.592661 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624359 13.066383 8.946687 10.038204 10 C 7.160623 5.850438 5.962832 3.965370 2.078518 11 C 6.566326 4.031928 4.998054 3.704683 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039701 20 C 3.981365 7.578750 9.445946 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876076 24 C 6.290490 9.251947 9.856555 5.552314 7.035954 25 C 4.973135 7.936503 8.936846 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942150 6.924681 6.600339 4.689058 3.120254 33 H 6.760055 3.424430 4.751314 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769702 37 H 4.429220 8.663762 11.308068 6.518868 7.163510 38 H 6.780963 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699571 5.747081 7.376927 40 H 4.908822 7.322817 7.945543 3.584579 5.552006 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128065 2.311030 6.100185 3.362675 2.074789 45 H 3.458545 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545413 2.588089 5.124800 47 H 3.521810 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341138 0.000000 9 N 9.019417 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746164 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834326 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928016 17 C 5.933969 7.965184 2.304645 7.761420 7.254170 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085526 10.192695 6.473621 1.162818 8.901590 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723888 4.831690 7.550396 22 C 7.094436 9.343245 4.867315 3.508665 8.145976 23 C 7.033802 9.216205 5.076317 2.592560 7.976335 24 C 6.240058 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579014 2.857529 4.834713 6.499639 26 C 3.993678 4.247012 4.401534 11.272723 4.574375 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455650 29 C 6.107709 5.300737 7.194160 13.836081 6.161871 30 C 5.873905 5.293124 6.667718 13.713276 6.122774 31 C 4.886862 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087731 12.132051 3.144527 34 H 3.170845 4.892416 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794655 8.857558 3.347899 7.720114 8.104388 37 H 6.739619 8.973706 4.064446 5.637740 7.944512 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520247 8.504358 4.881305 3.491963 7.321229 40 H 5.048267 7.074797 2.508213 5.652096 6.090919 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974881 43 H 6.678200 5.999552 7.427548 14.627645 6.913152 44 H 3.256402 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195760 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588520 6.541281 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220998 8.882952 8.861722 8.894292 9.233809 20 C 7.277390 5.294024 5.231029 4.918120 5.468141 21 C 8.253112 6.317513 6.466842 6.131351 6.768052 22 C 9.116551 7.394215 7.528692 7.325895 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907951 24 C 8.235271 6.768315 6.540715 6.572196 6.834928 25 C 7.275236 5.577272 5.290903 5.211970 5.527415 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505567 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505577 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072178 5.684352 5.842799 4.953398 5.700137 37 H 8.499241 6.460297 6.755596 6.299391 7.056413 38 H 9.950473 8.249552 8.489066 8.260851 8.862823 39 H 8.485671 7.238721 6.889353 7.048742 7.169149 40 H 6.736961 5.109255 4.582951 4.582316 4.738387 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119752 43 H 4.920551 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511316 6.823774 6.573835 11.418089 7.715333 32 H 6.709688 7.846645 6.941182 8.667663 6.993579 33 H 5.682926 7.575819 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824594 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826390 44 H 3.375472 5.095153 4.964196 9.808009 6.071036 45 H 2.547183 3.860294 3.476799 8.050773 4.410011 46 H 2.756531 4.804555 4.176143 8.526388 5.058105 47 H 2.705173 4.535837 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196889 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640951 9.537850 9.292107 8.082243 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888665 7.145746 6.668367 33 H 8.991490 9.939579 9.986752 9.087206 8.046024 34 H 5.048918 5.935821 5.782127 4.674046 3.489226 35 H 6.796922 8.063652 8.385672 7.525537 6.151840 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170910 8.492082 7.731303 6.503103 45 H 5.328546 6.429545 6.742470 6.043595 4.859885 46 H 6.422611 7.400994 7.263593 6.095650 4.868615 47 H 6.813667 7.961519 8.092943 7.108714 5.797763 48 H 7.822462 8.914999 8.895402 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260280 7.057578 7.125570 33 H 3.000166 3.427934 3.797849 3.820751 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274265 9.082176 10.454842 11.099898 10.456302 38 H 9.984004 10.556227 11.941824 12.773665 12.313376 39 H 8.093600 8.125630 9.411448 10.547159 10.529596 40 H 5.852829 6.089156 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645567 8.506108 5.201006 5.216192 37 H 9.076261 8.204518 9.175980 5.577202 6.812325 38 H 10.968139 8.909823 10.780417 6.957713 8.937253 39 H 9.388498 7.201478 9.357867 4.970936 8.063245 40 H 7.082242 6.331605 7.461521 2.719886 5.603261 41 H 3.370755 5.081255 3.987906 3.169896 4.529554 42 H 3.392128 7.823584 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780796 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273945 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768077 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276037 5.403241 42 H 11.085206 12.184461 13.844614 11.523563 9.463383 43 H 9.702900 11.103596 13.066254 11.494732 9.198122 44 H 5.982647 7.017731 8.972875 8.257053 6.076010 45 H 4.760342 5.417556 7.242147 6.630648 4.570565 46 H 5.820733 6.868745 8.433162 6.315195 3.972621 47 H 5.435595 7.015762 8.903299 7.514016 5.114669 48 H 6.733541 8.114915 9.912833 8.025311 5.639165 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489107 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921319148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377579357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000025 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2388 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3296 1939. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000129 -0.000003059 -0.000002136 2 9 -0.000000284 -0.000001466 -0.000000938 3 9 0.000002448 0.000002883 0.000001442 4 8 0.000000694 0.000000734 0.000000439 5 7 -0.000002147 0.000000792 0.000000945 6 7 -0.000002240 0.000001477 0.000001439 7 7 -0.000002649 0.000002203 0.000002270 8 7 0.000000368 -0.000000832 -0.000001061 9 7 -0.000000423 0.000001636 0.000001122 10 6 -0.000002502 0.000002247 0.000002379 11 6 -0.000002321 0.000001113 0.000001483 12 6 -0.000001387 -0.000000333 0.000000041 13 6 0.000000191 -0.000000020 -0.000000156 14 6 0.000000795 -0.000001218 -0.000001022 15 6 0.000002408 -0.000000990 -0.000001326 16 6 0.000000255 -0.000001585 -0.000001294 17 6 -0.000000691 -0.000002539 -0.000001771 18 6 -0.000000172 -0.000001573 -0.000000925 19 6 -0.000000192 0.000000965 0.000000936 20 6 -0.000000155 -0.000000864 -0.000000576 21 6 -0.000000989 -0.000001325 -0.000000550 22 6 -0.000000976 -0.000000707 -0.000000255 23 6 -0.000000335 0.000000460 0.000000319 24 6 0.000000520 0.000000885 0.000000551 25 6 0.000000698 0.000000202 0.000000029 26 6 0.000000728 0.000000277 -0.000000012 27 6 0.000001259 0.000001456 0.000000765 28 6 0.000001747 0.000001769 0.000000979 29 6 0.000001489 0.000001129 0.000000380 30 6 0.000000685 0.000000034 -0.000000142 31 6 0.000000429 -0.000000464 -0.000000213 32 1 -0.000002974 0.000002976 0.000002872 33 1 -0.000002055 0.000000890 0.000001157 34 1 0.000000612 0.000000468 0.000000195 35 1 0.000000476 -0.000001917 -0.000001456 36 1 -0.000000915 -0.000003318 -0.000002094 37 1 -0.000001655 -0.000002122 -0.000001125 38 1 -0.000001668 -0.000001037 -0.000000345 39 1 0.000001120 0.000001727 0.000000964 40 1 0.000001180 0.000000615 0.000000096 41 1 0.000001609 0.000002022 0.000001004 42 1 0.000001743 0.000001474 0.000000585 43 1 0.000000445 -0.000000537 -0.000000530 44 1 -0.000001749 -0.000000956 -0.000000255 45 1 -0.000001726 -0.000000684 -0.000000087 46 1 0.000002793 -0.000000312 -0.000000925 47 1 0.000002855 -0.000001788 -0.000001988 48 1 0.000002789 -0.000000788 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000055 Search for a local minimum. Step number 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= 2.64D-11 DEPred=-6.83D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.44593315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12218 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.970018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996290 7.972920 6.691896 2 9 0 -2.042504 10.785542 2.824360 3 9 0 2.437565 9.519136 0.032425 4 8 0 1.047526 8.397433 4.476823 5 7 0 1.088601 11.135389 5.110542 6 7 0 2.078622 10.843473 5.978908 7 7 0 2.756047 12.416629 4.498238 8 7 0 -0.525810 7.362372 6.471546 9 7 0 3.815697 4.289727 11.927138 10 6 0 3.051707 11.639120 5.571748 11 6 0 1.512229 12.064742 4.232919 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367140 7.088603 3.437489 16 6 0 -1.515315 7.866030 5.789415 17 6 0 -2.201010 7.294507 8.052840 18 6 0 -0.885712 7.039722 7.759750 19 6 0 3.020128 4.760515 11.221749 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874085 10.893466 23 6 0 2.039614 5.337475 10.355795 24 6 0 2.257452 5.370813 8.971695 25 6 0 1.301092 5.929635 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782145 10.938166 0.849585 31 6 0 -0.919450 10.450132 2.139852 32 1 0 4.009138 11.663314 6.073740 33 1 0 0.888009 12.447572 3.438003 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940679 4.114300 36 1 0 -2.738602 7.100016 8.970176 37 1 0 -0.983338 6.870302 10.480071 38 1 0 0.701980 5.856556 11.966864 39 1 0 3.172394 4.956711 8.560375 40 1 0 1.461705 5.952109 7.064896 41 1 0 1.964095 8.734180 2.460255 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556176 0.430745 44 1 0 -0.968716 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480889 6.483537 3.640663 47 1 0 -2.257133 6.472961 3.592365 48 1 0 -1.339857 7.401342 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402614 3.892665 5.497203 2.810639 0.000000 6 N 5.873939 5.190204 6.102734 3.050006 1.348857 7 N 7.592633 5.337454 5.332952 4.367316 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323692 9 N 9.347558 12.624369 13.066375 8.946688 10.038233 10 C 7.160589 5.850447 5.962851 3.965368 2.078519 11 C 6.566302 4.031938 4.998050 3.704672 1.346617 12 C 4.052633 3.011240 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745305 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288836 9.528505 4.955535 5.850730 18 C 2.542776 6.302968 8.769447 4.044551 5.262196 19 C 8.187576 11.508577 12.173119 7.912798 9.039728 20 C 3.981366 7.578754 9.445941 4.705141 5.949940 21 C 4.703011 8.659505 10.782490 6.017748 6.920561 22 C 6.077384 9.882380 11.564391 6.897500 7.821476 23 C 6.762400 10.152223 11.145251 6.701485 7.876098 24 C 6.290489 9.251954 9.856550 5.552318 7.035983 25 C 4.973135 7.936507 8.936842 4.422030 6.025535 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578218 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067486 30 C 6.915759 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942113 6.924690 6.600365 4.689059 3.120255 33 H 6.760038 3.424444 4.751296 4.184283 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853262 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607932 6.017332 6.769675 37 H 4.429223 8.663766 11.308059 6.518859 7.163501 38 H 6.780965 10.743020 12.603871 7.916829 8.661681 39 H 7.116277 9.699088 9.699568 5.747089 7.376965 40 H 4.908821 7.322821 7.945542 3.584589 5.552036 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353747 2.558719 4.512693 5.761683 5.398409 44 H 4.128044 2.311027 6.100181 3.362675 2.074790 45 H 3.458512 3.834243 6.737501 2.732535 2.040991 46 H 4.225580 4.648896 5.545414 2.588090 5.124800 47 H 3.521835 4.385687 6.632687 3.925127 5.936079 48 H 4.644707 3.483510 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375365 6.341139 0.000000 9 N 9.019449 11.061553 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746191 0.000000 11 C 2.204717 1.319584 5.592614 11.178453 2.084132 12 C 2.423553 3.593246 3.340200 9.959944 3.460160 13 C 3.273620 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160426 10.332940 6.692419 16 C 4.670916 6.373353 1.303110 8.881513 5.928008 17 C 5.933937 7.965159 2.304646 7.761421 7.254139 18 C 5.140739 7.267118 1.375900 6.858050 6.437785 19 C 8.085555 10.192715 6.473620 1.162818 8.901614 20 C 5.499940 7.730938 2.454549 5.391183 6.706131 21 C 6.380869 8.643393 3.723889 4.831690 7.550383 22 C 7.094439 9.343244 4.867315 3.508665 8.145973 23 C 7.033824 9.216219 5.076317 2.592560 7.976351 24 C 6.240094 8.360858 4.238349 3.511625 7.175107 25 C 5.423059 7.579030 2.857528 4.834713 6.499661 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331005 4.251177 5.169163 11.432371 4.625709 28 C 5.405814 4.795040 6.524592 12.744361 5.455668 29 C 6.107725 5.300751 7.194159 13.836081 6.161891 30 C 5.873918 5.293140 6.667718 13.713281 6.122792 31 C 4.886871 4.789403 5.334116 12.496527 5.381607 32 H 2.099530 2.149402 6.262756 9.416447 1.081321 33 H 3.232165 2.148167 6.087736 12.132074 3.144527 34 H 3.170853 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794616 8.857527 3.347900 7.720116 8.104348 37 H 6.739596 8.973688 4.064448 5.637740 7.944486 38 H 7.913286 10.150573 5.828676 3.485938 8.936262 39 H 6.520298 8.504392 4.881304 3.491962 7.321274 40 H 5.048307 7.074820 2.508210 5.652096 6.090952 41 H 4.104042 4.282639 4.916497 10.620898 4.393514 42 H 7.047733 6.010620 8.270984 14.835605 6.974903 43 H 6.678213 5.999571 7.427548 14.627651 6.913170 44 H 3.256400 3.979089 4.063100 10.900300 4.124873 45 H 2.506529 4.195760 2.736971 9.142540 3.746150 46 H 5.570236 6.812839 2.964502 9.588489 6.541281 47 H 6.602707 7.828140 3.475373 10.541073 7.667525 48 H 6.034205 6.809736 4.161720 11.278793 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312134 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405357 2.952299 2.506307 1.501619 2.481513 17 C 7.150880 4.730085 4.783747 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349264 19 C 10.221019 8.882977 8.861729 8.894289 9.233787 20 C 7.277394 5.294036 5.231031 4.918118 5.468129 21 C 8.253112 6.317522 6.466842 6.131351 6.768044 22 C 9.116558 7.394230 7.528694 7.325894 7.875905 23 C 9.111743 7.595109 7.563948 7.518565 7.907932 24 C 8.235293 6.768341 6.540722 6.572192 6.834904 25 C 7.275253 5.577295 5.290909 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631000 32 H 3.127990 4.446416 5.156200 6.579650 7.535394 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079453 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072154 5.684334 5.842791 4.953398 5.700146 37 H 8.499233 6.460298 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489066 8.260851 8.862812 39 H 8.485701 7.238754 6.889363 7.048738 7.169121 40 H 6.736982 5.109282 4.582960 4.582310 4.738361 41 H 3.799891 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693796 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612366 5.695245 0.000000 20 C 3.590086 2.536007 1.466996 4.228372 0.000000 21 C 4.717331 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481340 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975920 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934668 12.657110 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709679 7.846609 6.941166 8.667686 6.993574 33 H 5.682925 7.575807 7.146217 11.145559 7.982349 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268976 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611038 2.940550 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864056 5.080811 4.649781 2.670264 3.409433 39 H 6.173895 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095144 4.964204 9.808039 6.071053 45 H 2.547178 3.860274 3.476802 8.050806 4.410028 46 H 2.756530 4.804560 4.176134 8.526359 5.058088 47 H 2.705174 4.535849 4.423699 9.433422 5.598723 48 H 3.435112 5.728541 5.400637 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864574 6.662479 27 C 8.640946 9.537845 9.292104 8.082243 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377760 29 C 10.787115 11.783687 11.641017 10.465434 9.337208 30 C 10.268329 11.367646 11.388507 10.305496 9.085037 31 C 8.911248 10.036677 10.119143 9.086599 7.831769 32 H 7.742214 8.164415 7.888680 7.145777 6.668388 33 H 8.991495 9.939589 9.986768 9.087225 8.046038 34 H 5.048912 5.935816 5.782127 4.674051 3.489231 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261087 5.278053 5.286843 4.287470 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334655 6.366736 42 H 11.866050 12.850357 12.678665 11.483592 10.378625 43 H 10.999376 12.151555 12.255784 11.218367 9.964484 44 H 7.016478 8.170931 8.492110 7.731332 6.503128 45 H 5.328559 6.429565 6.742500 6.043631 4.859915 46 H 6.422597 7.400974 7.263566 6.095619 4.868588 47 H 6.813658 7.961504 8.092920 7.108685 5.797737 48 H 7.822454 8.914986 8.895382 7.770269 6.493751 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260304 7.057602 7.125590 33 H 3.000160 3.427919 3.797835 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295802 9.591879 10.016888 9.192558 37 H 8.274262 9.082170 10.454836 11.099896 10.456302 38 H 9.984004 10.556221 11.941818 12.773663 12.313378 39 H 8.093605 8.125632 9.411448 10.547160 10.529600 40 H 5.852833 6.089157 7.434672 8.441327 8.278026 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645521 8.506092 5.200998 5.216192 37 H 9.076262 8.204483 9.175980 5.577194 6.812331 38 H 10.968143 8.909806 10.780426 6.957708 8.937258 39 H 9.388503 7.201530 9.357891 4.970944 8.063243 40 H 7.082244 6.331641 7.461537 2.719897 5.603257 41 H 3.370755 5.081270 3.987886 3.169894 4.529554 42 H 3.392128 7.823612 4.583121 6.932386 6.068621 43 H 2.137027 7.935715 3.984635 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805505 2.543565 3.046170 46 H 4.263642 7.273947 6.122473 2.643119 3.063190 47 H 4.440392 8.506653 6.753646 3.897120 2.522329 48 H 3.087821 7.768083 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729053 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745219 10.012456 7.276038 5.403243 42 H 11.085200 12.184459 13.844612 11.523562 9.463382 43 H 9.702893 11.103598 13.066259 11.494736 9.198122 44 H 5.982635 7.017741 8.972895 8.257086 6.076036 45 H 4.760318 5.417559 7.242164 6.630689 4.570600 46 H 5.820741 6.868737 8.433144 6.315160 3.972588 47 H 5.435611 7.015763 8.903288 7.513980 5.114637 48 H 6.733549 8.114913 9.912822 8.025283 5.639140 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526571 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837826 48 H 3.563346 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921671498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377931658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 364. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000373 -0.000003038 -0.000002100 2 9 -0.000000331 -0.000001427 -0.000000987 3 9 0.000002409 0.000002886 0.000001483 4 8 0.000000699 0.000000878 0.000000362 5 7 -0.000001751 0.000000623 0.000001015 6 7 -0.000002308 0.000001223 0.000001613 7 7 -0.000002716 0.000002262 0.000002231 8 7 0.000000404 -0.000001011 -0.000000522 9 7 -0.000000264 0.000001530 0.000001276 10 6 -0.000002846 0.000002263 0.000002178 11 6 -0.000002182 0.000001355 0.000001417 12 6 -0.000001374 -0.000000327 0.000000165 13 6 0.000000234 -0.000000175 -0.000000107 14 6 0.000000877 -0.000001201 -0.000001096 15 6 0.000002418 -0.000001023 -0.000001312 16 6 0.000000389 -0.000001644 -0.000001195 17 6 -0.000000394 -0.000002776 -0.000001810 18 6 -0.000000130 -0.000001440 -0.000001062 19 6 -0.000000335 0.000001103 0.000000793 20 6 -0.000000219 -0.000000832 -0.000000541 21 6 -0.000001018 -0.000001279 -0.000000806 22 6 -0.000001114 -0.000000658 -0.000000213 23 6 -0.000000247 0.000000397 0.000000358 24 6 0.000000559 0.000000878 0.000000442 25 6 0.000000444 0.000000299 0.000000051 26 6 0.000000633 0.000000368 0.000000124 27 6 0.000001480 0.000001407 0.000000612 28 6 0.000001748 0.000001852 0.000000764 29 6 0.000001388 0.000001136 0.000000513 30 6 0.000000778 0.000000007 -0.000000176 31 6 0.000000331 -0.000000267 -0.000000486 32 1 -0.000003015 0.000002926 0.000002839 33 1 -0.000002084 0.000000871 0.000001135 34 1 0.000000447 0.000000500 0.000000241 35 1 0.000000454 -0.000001860 -0.000001469 36 1 -0.000000901 -0.000003288 -0.000002174 37 1 -0.000001599 -0.000002162 -0.000001149 38 1 -0.000001663 -0.000001046 -0.000000311 39 1 0.000001146 0.000001738 0.000000963 40 1 0.000001202 0.000000612 0.000000175 41 1 0.000001645 0.000001948 0.000001031 42 1 0.000001743 0.000001449 0.000000640 43 1 0.000000512 -0.000000572 -0.000000498 44 1 -0.000001769 -0.000000983 -0.000000249 45 1 -0.000001710 -0.000000672 -0.000000032 46 1 0.000002807 -0.000000302 -0.000000899 47 1 0.000002824 -0.000001781 -0.000001971 48 1 0.000002772 -0.000000748 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000053 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= 1.96D-11 DEPred=-7.97D-12 R=-2.45D+00 Trust test=-2.45D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.23694972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 -0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56454 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32956 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.713755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972884 6.691884 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476814 5 7 0 1.088615 11.135374 5.110540 6 7 0 2.078646 10.843446 5.978891 7 7 0 2.756055 12.416620 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289771 11.927157 10 6 0 3.051727 11.639097 5.571728 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133797 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361174 15 6 0 -1.367154 7.088609 3.437481 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201021 7.294472 8.052828 18 6 0 -0.885717 7.039710 7.759746 19 6 0 3.020132 4.760549 11.221764 20 6 0 0.115652 6.462882 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860682 5.874090 10.893470 23 6 0 2.039615 5.337497 10.355805 24 6 0 2.257462 5.370839 8.971707 25 6 0 1.301099 5.929649 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187290 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624958 0.121478 30 6 0 -0.782143 10.938184 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009165 11.663283 6.073708 33 1 0 0.888004 12.447577 3.438020 34 1 0 0.883795 7.976144 5.342362 35 1 0 -2.247597 8.940686 4.114305 36 1 0 -2.738617 7.099969 8.970159 37 1 0 -0.983357 6.870284 10.480065 38 1 0 0.701966 5.856558 11.966867 39 1 0 3.172412 4.956750 8.560390 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734170 2.460245 42 1 0 0.507701 10.988528 -0.889979 43 1 0 -1.569449 11.556201 0.430762 44 1 0 -0.968704 11.062311 4.851990 45 1 0 -0.299190 10.072550 6.164128 46 1 0 -0.480906 6.483537 3.640648 47 1 0 -2.257150 6.472970 3.592357 48 1 0 -1.339874 7.401353 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876321 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630256 4.240518 4.789895 0.000000 5 N 5.402642 3.892661 5.497196 2.810641 0.000000 6 N 5.873974 5.190199 6.102715 3.050001 1.348857 7 N 7.592661 5.337442 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323685 9 N 9.347558 12.624359 13.066383 8.946687 10.038205 10 C 7.160622 5.850438 5.962832 3.965370 2.078518 11 C 6.566325 4.031927 4.998053 3.704683 1.346617 12 C 4.052657 3.011242 5.787040 2.423315 1.439971 13 C 4.016570 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194407 7.176418 2.928045 4.234383 17 C 1.716066 6.288842 9.528510 4.955543 5.850752 18 C 2.542776 6.302968 8.769452 4.044555 5.262199 19 C 8.187575 11.508567 12.173127 7.912797 9.039702 20 C 3.981365 7.578750 9.445946 4.705144 5.949934 21 C 4.703010 8.659500 10.782498 6.017754 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821467 23 C 6.762400 10.152215 11.145258 6.701485 7.876077 24 C 6.290490 9.251947 9.856555 5.552314 7.035955 25 C 4.973135 7.936503 8.936846 4.422026 6.025512 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600882 4.085240 1.343368 4.027731 4.584556 29 C 7.841015 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657711 31 C 5.583104 1.357314 4.071554 3.680218 3.650589 32 H 7.942150 6.924681 6.600339 4.689059 3.120254 33 H 6.760055 3.424430 4.751313 4.184296 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260428 6.240758 3.359221 4.115757 36 H 2.453349 7.199918 10.607938 6.017340 6.769702 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780964 10.743012 12.603881 7.916835 8.661675 39 H 7.116278 9.699080 9.699572 5.747082 7.376928 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030361 43 H 7.353755 2.558719 4.512692 5.761683 5.398401 44 H 4.128064 2.311030 6.100185 3.362675 2.074789 45 H 3.458545 3.834249 6.737499 2.732532 2.040991 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521811 4.385689 6.632689 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375360 6.341138 0.000000 9 N 9.019418 11.061531 7.619273 0.000000 10 C 1.321260 1.358072 5.647904 9.746165 0.000000 11 C 2.204717 1.319584 5.592610 11.178430 2.084132 12 C 2.423553 3.593246 3.340188 9.959917 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160437 10.332963 6.692418 16 C 4.670924 6.373360 1.303110 8.881514 5.928016 17 C 5.933969 7.965184 2.304645 7.761420 7.254170 18 C 5.140749 7.267127 1.375900 6.858050 6.437798 19 C 8.085527 10.192696 6.473621 1.162818 8.901592 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643401 3.723888 4.831690 7.550395 22 C 7.094436 9.343245 4.867315 3.508665 8.145976 23 C 7.033803 9.216205 5.076317 2.592560 7.976336 24 C 6.240060 8.360837 4.238350 3.511626 7.175080 25 C 5.423032 7.579015 2.857529 4.834713 6.499641 26 C 3.993678 4.247012 4.401534 11.272723 4.574375 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524594 12.744365 5.455650 29 C 6.107708 5.300736 7.194160 13.836081 6.161871 30 C 5.873905 5.293123 6.667718 13.713277 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416420 1.081321 33 H 3.232166 2.148167 6.087731 12.132052 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104593 3.318465 10.928645 6.122772 36 H 6.794654 8.857558 3.347899 7.720115 8.104388 37 H 6.739618 8.973705 4.064446 5.637740 7.944511 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520249 8.504361 4.881305 3.491963 7.321231 40 H 5.048269 7.074799 2.508213 5.652096 6.090922 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047715 6.010603 8.270986 14.835606 6.974880 43 H 6.678200 5.999551 7.427548 14.627645 6.913152 44 H 3.256401 3.979086 4.063085 10.900268 4.124872 45 H 2.506531 4.195759 2.736955 9.142505 3.746152 46 H 5.570233 6.812844 2.964517 9.588519 6.541282 47 H 6.602706 7.828142 3.475386 10.541101 7.667525 48 H 6.034199 6.809735 4.161730 11.278817 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150899 4.730099 4.783755 3.914677 4.694587 18 C 6.590868 4.327564 4.230883 3.663404 4.349270 19 C 10.220999 8.882952 8.861722 8.894292 9.233808 20 C 7.277390 5.294024 5.231029 4.918120 5.468140 21 C 8.253112 6.317513 6.466842 6.131351 6.768052 22 C 9.116551 7.394215 7.528692 7.325894 7.875918 23 C 9.111727 7.595086 7.563943 7.518568 7.907951 24 C 8.235272 6.768315 6.540715 6.572196 6.834927 25 C 7.275237 5.577273 5.290903 5.211970 5.527415 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072177 5.684351 5.842799 4.953398 5.700138 37 H 8.499241 6.460296 6.755595 6.299391 7.056413 38 H 9.950472 8.249551 8.489065 8.260851 8.862823 39 H 8.485673 7.238722 6.889354 7.048742 7.169148 40 H 6.736962 5.109256 4.582952 4.582316 4.738386 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330239 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324447 28 C 6.132549 8.521006 7.886761 11.780872 8.709602 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196121 7.934671 12.657107 9.049311 31 C 4.511316 6.823773 6.573835 11.418089 7.715333 32 H 6.709689 7.846645 6.941183 8.667664 6.993580 33 H 5.682926 7.575819 7.146218 11.145540 7.982343 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095152 4.964196 9.808009 6.071036 45 H 2.547183 3.860294 3.476799 8.050773 4.410011 46 H 2.756531 4.804555 4.176143 8.526387 5.058105 47 H 2.705173 4.535837 4.423703 9.433448 5.598736 48 H 3.435112 5.728535 5.400642 10.196888 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652762 9.422823 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367644 11.388504 10.305494 9.085036 31 C 8.911246 10.036674 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888666 7.145748 6.668368 33 H 8.991490 9.939579 9.986752 9.087207 8.046025 34 H 5.048917 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385672 7.525537 6.151840 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973118 8.595520 7.334657 6.366739 42 H 11.866053 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016462 8.170910 8.492082 7.731304 6.503103 45 H 5.328546 6.429545 6.742470 6.043596 4.859885 46 H 6.422611 7.400994 7.263592 6.095649 4.868615 47 H 6.813667 7.961519 8.092943 7.108714 5.797762 48 H 7.822462 8.914999 8.895401 7.770292 6.493771 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547445 5.460621 6.260280 7.057578 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007426 5.058570 4.098278 36 H 7.272190 8.295808 9.591885 10.016894 9.192564 37 H 8.274264 9.082176 10.454842 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313376 39 H 8.093600 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089156 7.434673 8.441328 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099216 4.752646 3.499155 0.000000 36 H 7.822150 8.645566 8.506107 5.201006 5.216192 37 H 9.076260 8.204517 9.175980 5.577201 6.812324 38 H 10.968139 8.909823 10.780417 6.957713 8.937253 39 H 9.388498 7.201481 9.357868 4.970937 8.063245 40 H 7.082242 6.331607 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987906 3.169896 4.529554 42 H 3.392128 7.823584 4.583124 6.932386 6.068623 43 H 2.137027 7.935694 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713972 3.632719 2.584771 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122480 2.643126 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740211 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523563 9.463384 43 H 9.702900 11.103595 13.066254 11.494732 9.198122 44 H 5.982646 7.017730 8.972874 8.257054 6.076011 45 H 4.760342 5.417555 7.242146 6.630649 4.570566 46 H 5.820734 6.868745 8.433161 6.315194 3.972620 47 H 5.435595 7.015763 8.903299 7.514015 5.114668 48 H 6.733541 8.114915 9.912833 8.025311 5.639164 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465205 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837828 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921262485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377522688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000026 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2395 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000256 -0.000003029 -0.000002121 2 9 -0.000000320 -0.000001456 -0.000000915 3 9 0.000002414 0.000002892 0.000001467 4 8 0.000000705 0.000000720 0.000000447 5 7 -0.000002211 0.000000770 0.000000964 6 7 -0.000002176 0.000001483 0.000001459 7 7 -0.000002665 0.000002167 0.000002311 8 7 0.000000326 -0.000000880 -0.000000883 9 7 -0.000000346 0.000001592 0.000001189 10 6 -0.000002511 0.000002263 0.000002352 11 6 -0.000002245 0.000001157 0.000001451 12 6 -0.000001386 -0.000000355 0.000000035 13 6 0.000000215 -0.000000031 -0.000000123 14 6 0.000000814 -0.000001223 -0.000001086 15 6 0.000002417 -0.000000997 -0.000001325 16 6 0.000000369 -0.000001620 -0.000001258 17 6 -0.000000588 -0.000002574 -0.000001736 18 6 -0.000000113 -0.000001539 -0.000001096 19 6 -0.000000495 0.000001143 0.000000671 20 6 -0.000000165 -0.000000867 -0.000000579 21 6 -0.000000966 -0.000001332 -0.000000586 22 6 -0.000000856 -0.000000763 -0.000000289 23 6 -0.000000218 0.000000392 0.000000415 24 6 0.000000492 0.000000886 0.000000670 25 6 0.000000678 0.000000207 0.000000059 26 6 0.000000724 0.000000259 0.000000015 27 6 0.000001311 0.000001445 0.000000724 28 6 0.000001741 0.000001784 0.000000955 29 6 0.000001503 0.000001113 0.000000402 30 6 0.000000723 0.000000032 -0.000000186 31 6 0.000000408 -0.000000440 -0.000000244 32 1 -0.000002995 0.000002975 0.000002865 33 1 -0.000002073 0.000000891 0.000001147 34 1 0.000000601 0.000000472 0.000000184 35 1 0.000000442 -0.000001891 -0.000001463 36 1 -0.000000924 -0.000003312 -0.000002107 37 1 -0.000001649 -0.000002125 -0.000001122 38 1 -0.000001679 -0.000001028 -0.000000382 39 1 0.000001078 0.000001748 0.000000965 40 1 0.000001176 0.000000612 0.000000136 41 1 0.000001597 0.000002026 0.000001013 42 1 0.000001739 0.000001469 0.000000600 43 1 0.000000439 -0.000000536 -0.000000526 44 1 -0.000001773 -0.000000934 -0.000000269 45 1 -0.000001730 -0.000000690 -0.000000078 46 1 0.000002793 -0.000000307 -0.000000921 47 1 0.000002847 -0.000001788 -0.000001984 48 1 0.000002789 -0.000000780 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 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 0.000000054 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.32D-11 DEPred=-7.71D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.53782727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425113D-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 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 -0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56454 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32956 -0.00000 0.00000 -0.00002 -0.00002 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03321 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.680780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972922 6.691897 2 9 0 -2.042505 10.785541 2.824359 3 9 0 2.437565 9.519137 0.032426 4 8 0 1.047526 8.397433 4.476823 5 7 0 1.088600 11.135390 5.110542 6 7 0 2.078621 10.843475 5.978909 7 7 0 2.756047 12.416630 4.498238 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815696 4.289725 11.927137 10 6 0 3.051706 11.639122 5.571749 11 6 0 1.512229 12.064742 4.232919 12 6 0 -0.149036 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201009 7.294509 8.052841 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020127 4.760513 11.221748 20 6 0 0.115656 6.462883 8.663407 21 6 0 -0.086644 6.433765 10.050955 22 6 0 0.860691 5.874085 10.893466 23 6 0 2.039614 5.337474 10.355795 24 6 0 2.257451 5.370810 8.971695 25 6 0 1.301091 5.929633 8.137426 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187295 9.343379 2.014963 28 6 0 1.327454 9.829053 0.722529 29 6 0 0.361942 10.624942 0.121471 30 6 0 -0.782145 10.938165 0.849584 31 6 0 -0.919451 10.450131 2.139851 32 1 0 4.009137 11.663317 6.073742 33 1 0 0.888010 12.447572 3.438002 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247597 8.940678 4.114300 36 1 0 -2.738601 7.100019 8.970177 37 1 0 -0.983336 6.870305 10.480071 38 1 0 0.701982 5.856558 11.966864 39 1 0 3.172392 4.956706 8.560374 40 1 0 1.461703 5.952106 7.064896 41 1 0 1.964096 8.734181 2.460255 42 1 0 0.507703 10.988507 -0.889987 43 1 0 -1.569455 11.556174 0.430744 44 1 0 -0.968717 11.062318 4.851974 45 1 0 -0.299211 10.072567 6.164122 46 1 0 -0.480888 6.483537 3.640664 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339856 7.401341 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402612 3.892666 5.497203 2.810639 0.000000 6 N 5.873937 5.190204 6.102735 3.050006 1.348857 7 N 7.592631 5.337454 5.332952 4.367315 2.190175 8 N 2.554329 5.226895 7.409150 2.743293 4.323693 9 N 9.347557 12.624370 13.066375 8.946687 10.038235 10 C 7.160586 5.850447 5.962852 3.965368 2.078519 11 C 6.566300 4.031939 4.998049 3.704672 1.346617 12 C 4.052632 3.011241 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745306 3.807807 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288835 9.528505 4.955535 5.850729 18 C 2.542776 6.302968 8.769447 4.044551 5.262195 19 C 8.187575 11.508577 12.173119 7.912798 9.039729 20 C 3.981366 7.578754 9.445940 4.705141 5.949941 21 C 4.703011 8.659505 10.782489 6.017747 6.920561 22 C 6.077384 9.882380 11.564390 6.897500 7.821476 23 C 6.762400 10.152224 11.145251 6.701485 7.876099 24 C 6.290489 9.251955 9.856550 5.552319 7.035986 25 C 4.973134 7.936508 8.936842 4.422031 6.025537 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584563 29 C 7.841009 3.621154 2.353497 4.939727 5.067486 30 C 6.915758 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942111 6.924691 6.600367 4.689060 3.120255 33 H 6.760037 3.424444 4.751294 4.184282 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853261 2.260426 6.240757 3.359222 4.115758 36 H 2.453349 7.199910 10.607932 6.017331 6.769673 37 H 4.429222 8.663766 11.308058 6.518858 7.163499 38 H 6.780965 10.743020 12.603870 7.916828 8.661680 39 H 7.116277 9.699089 9.699569 5.747091 7.376968 40 H 4.908821 7.322822 7.945543 3.584591 5.552039 41 H 6.564429 4.515917 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353746 2.558719 4.512693 5.761683 5.398410 44 H 4.128043 2.311027 6.100181 3.362675 2.074790 45 H 3.458509 3.834243 6.737501 2.732535 2.040991 46 H 4.225581 4.648896 5.545414 2.588090 5.124800 47 H 3.521837 4.385687 6.632687 3.925127 5.936079 48 H 4.644708 3.483509 4.930926 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375366 6.341140 0.000000 9 N 9.019450 11.061554 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746193 0.000000 11 C 2.204717 1.319584 5.592615 11.178455 2.084132 12 C 2.423553 3.593246 3.340201 9.959945 3.460160 13 C 3.273621 4.331230 2.941166 9.944821 4.230189 14 C 4.587164 5.834326 2.469413 10.024799 5.678486 15 C 5.694834 6.820097 3.160425 10.332939 6.692419 16 C 4.670915 6.373352 1.303110 8.881513 5.928007 17 C 5.933935 7.965157 2.304646 7.761420 7.254136 18 C 5.140738 7.267117 1.375900 6.858049 6.437785 19 C 8.085556 10.192716 6.473620 1.162818 8.901615 20 C 5.499940 7.730938 2.454549 5.391183 6.706131 21 C 6.380867 8.643392 3.723888 4.831690 7.550382 22 C 7.094438 9.343244 4.867315 3.508665 8.145972 23 C 7.033825 9.216219 5.076317 2.592559 7.976352 24 C 6.240097 8.360861 4.238349 3.511625 7.175110 25 C 5.423061 7.579032 2.857528 4.834712 6.499663 26 C 3.993689 4.247017 4.401535 11.272726 4.574385 27 C 4.331006 4.251177 5.169163 11.432371 4.625709 28 C 5.405815 4.795040 6.524592 12.744361 5.455669 29 C 6.107726 5.300752 7.194159 13.836081 6.161892 30 C 5.873919 5.293140 6.667718 13.713281 6.122793 31 C 4.886872 4.789403 5.334116 12.496527 5.381608 32 H 2.099530 2.149402 6.262756 9.416449 1.081321 33 H 3.232165 2.148167 6.087737 12.132075 3.144527 34 H 3.170853 4.892412 1.907554 8.095985 4.262601 35 H 5.080704 6.104596 3.318466 10.928647 6.122774 36 H 6.794613 8.857524 3.347899 7.720115 8.104346 37 H 6.739593 8.973685 4.064447 5.637739 7.944482 38 H 7.913285 10.150571 5.828676 3.485938 8.936260 39 H 6.520302 8.504396 4.881303 3.491962 7.321279 40 H 5.048311 7.074824 2.508211 5.652095 6.090956 41 H 4.104043 4.282639 4.916497 10.620897 4.393515 42 H 7.047734 6.010620 8.270984 14.835605 6.974904 43 H 6.678213 5.999571 7.427548 14.627652 6.913171 44 H 3.256400 3.979089 4.063101 10.900302 4.124873 45 H 2.506529 4.195760 2.736972 9.142542 3.746150 46 H 5.570237 6.812839 2.964501 9.588487 6.541282 47 H 6.602707 7.828140 3.475373 10.541071 7.667525 48 H 6.034205 6.809736 4.161719 11.278792 6.882263 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952299 2.506307 1.501619 2.481513 17 C 7.150879 4.730084 4.783747 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349264 19 C 10.221020 8.882978 8.861729 8.894289 9.233786 20 C 7.277394 5.294036 5.231031 4.918118 5.468128 21 C 8.253111 6.317521 6.466841 6.131351 6.768044 22 C 9.116557 7.394230 7.528693 7.325893 7.875905 23 C 9.111744 7.595110 7.563948 7.518565 7.907931 24 C 8.235295 6.768343 6.540723 6.572192 6.834903 25 C 7.275254 5.577297 5.290910 5.211966 5.527393 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525723 3.553687 2.528182 3.633132 3.692252 28 C 4.165967 4.686672 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591792 3.091886 2.557151 3.118659 3.631000 32 H 3.127990 4.446416 5.156201 6.579650 7.535395 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497051 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072152 5.684332 5.842790 4.953398 5.700147 37 H 8.499231 6.460297 6.755592 6.299393 7.056410 38 H 9.950475 8.249564 8.489066 8.260850 8.862812 39 H 8.485705 7.238756 6.889365 7.048738 7.169120 40 H 6.736985 5.109284 4.582961 4.582311 4.738360 41 H 3.799890 3.793032 2.719514 3.876426 3.841880 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234903 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728176 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717869 1.402520 22 C 5.971983 4.411436 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530532 4.941941 3.759462 2.452932 2.423830 25 C 4.146677 3.759621 2.481339 3.719538 1.402237 26 C 3.850713 6.218076 5.720986 10.219638 6.713636 27 C 4.871667 7.220418 6.527385 10.446379 7.324444 28 C 6.132547 8.521000 7.886757 11.780868 8.709598 29 C 6.577330 8.975919 8.529580 12.832522 9.505160 30 C 5.863231 8.196116 7.934668 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846606 6.941165 8.667688 6.993573 33 H 5.682925 7.575806 7.146217 11.145560 7.982349 34 H 2.442890 4.162611 3.138757 7.033588 3.729521 35 H 2.120641 4.268975 4.331013 9.784606 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585741 2.161954 38 H 6.864055 5.080811 4.649780 2.670264 3.409433 39 H 6.173894 5.881866 4.631216 2.672937 3.409226 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251178 9.678275 6.859637 42 H 7.645709 10.047732 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635981 13.553267 9.826391 44 H 3.375474 5.095143 4.964204 9.808040 6.071054 45 H 2.547178 3.860272 3.476802 8.050808 4.410029 46 H 2.756530 4.804560 4.176134 8.526357 5.058087 47 H 2.705174 4.535850 4.423699 9.433420 5.598722 48 H 3.435112 5.728541 5.400637 10.196865 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008737 8.963626 7.864575 6.662479 27 C 8.640945 9.537845 9.292104 8.082243 7.010790 28 C 10.027322 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783686 11.641017 10.465434 9.337209 30 C 10.268328 11.367646 11.388508 10.305497 9.085038 31 C 8.911248 10.036677 10.119143 9.086600 7.831770 32 H 7.742212 8.164414 7.888681 7.145780 6.668391 33 H 8.991494 9.939589 9.986769 9.087227 8.046040 34 H 5.048911 5.935816 5.782127 4.674052 3.489232 35 H 6.796926 8.063656 8.385673 7.525537 6.151840 36 H 2.940213 4.261087 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150768 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192446 8.973109 8.595515 7.334655 6.366737 42 H 11.866050 12.850357 12.678665 11.483593 10.378626 43 H 10.999376 12.151555 12.255784 11.218368 9.964485 44 H 7.016478 8.170932 8.492111 7.731335 6.503130 45 H 5.328558 6.429566 6.742502 6.043633 4.859918 46 H 6.422596 7.400974 7.263565 6.095618 4.868587 47 H 6.813658 7.961504 8.092919 7.108684 5.797735 48 H 7.822454 8.914986 8.895381 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547458 5.460639 6.260305 7.057604 7.125591 33 H 3.000159 3.427917 3.797833 3.820746 3.430398 34 H 3.193588 3.610130 4.997297 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295801 9.591878 10.016888 9.192557 37 H 8.274261 9.082169 10.454835 11.099895 10.456301 38 H 9.984003 10.556220 11.941817 12.773662 12.313378 39 H 8.093606 8.125633 9.411449 10.547161 10.529601 40 H 5.852834 6.089159 7.434673 8.441328 8.278028 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883201 4.933518 4.008658 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688419 4.793547 5.499665 5.265414 47 H 4.012441 4.753060 5.687581 6.012122 5.443940 48 H 2.666549 3.209199 3.973681 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421704 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888539 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499155 0.000000 36 H 7.822143 8.645518 8.506091 5.200997 5.216192 37 H 9.076261 8.204479 9.175978 5.577192 6.812331 38 H 10.968142 8.909804 10.780425 6.957707 8.937258 39 H 9.388504 7.201535 9.357893 4.970945 8.063243 40 H 7.082245 6.331645 7.461539 2.719899 5.603257 41 H 3.370755 5.081271 3.987885 3.169894 4.529554 42 H 3.392128 7.823613 4.583120 6.932385 6.068621 43 H 2.137027 7.935716 3.984635 6.554314 4.568290 44 H 2.780793 5.160711 2.713978 3.632726 2.584773 45 H 4.089255 4.593529 3.805506 2.543566 3.046169 46 H 4.263642 7.273947 6.122472 2.643118 3.063190 47 H 4.440392 8.506653 6.753645 3.897119 2.522329 48 H 3.087821 7.768084 5.614738 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303119 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745218 10.012455 7.276039 5.403245 42 H 11.085200 12.184458 13.844611 11.523563 9.463383 43 H 9.702893 11.103598 13.066258 11.494737 9.198123 44 H 5.982634 7.017740 8.972895 8.257089 6.076038 45 H 4.760316 5.417557 7.242163 6.630692 4.570603 46 H 5.820742 6.868737 8.433143 6.315158 3.972587 47 H 5.435612 7.015763 8.903288 7.513978 5.114635 48 H 6.733550 8.114913 9.912822 8.025282 5.639139 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563346 5.200211 4.599524 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921979260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378239413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2937 895. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2339 1310. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000343 -0.000003053 -0.000002090 2 9 -0.000000310 -0.000001435 -0.000000993 3 9 0.000002425 0.000002880 0.000001475 4 8 0.000000697 0.000000884 0.000000353 5 7 -0.000001749 0.000000620 0.000001028 6 7 -0.000002317 0.000001218 0.000001609 7 7 -0.000002709 0.000002282 0.000002222 8 7 0.000000394 -0.000000991 -0.000000554 9 7 -0.000000282 0.000001539 0.000001262 10 6 -0.000002853 0.000002250 0.000002181 11 6 -0.000002197 0.000001351 0.000001408 12 6 -0.000001375 -0.000000316 0.000000163 13 6 0.000000223 -0.000000166 -0.000000100 14 6 0.000000876 -0.000001203 -0.000001096 15 6 0.000002411 -0.000001021 -0.000001308 16 6 0.000000383 -0.000001627 -0.000001240 17 6 -0.000000422 -0.000002778 -0.000001791 18 6 -0.000000153 -0.000001438 -0.000001047 19 6 -0.000000199 0.000001025 0.000000910 20 6 -0.000000241 -0.000000830 -0.000000526 21 6 -0.000001041 -0.000001266 -0.000000798 22 6 -0.000001207 -0.000000615 -0.000000182 23 6 -0.000000260 0.000000403 0.000000361 24 6 0.000000582 0.000000878 0.000000346 25 6 0.000000436 0.000000306 0.000000023 26 6 0.000000592 0.000000385 0.000000129 27 6 0.000001488 0.000001399 0.000000618 28 6 0.000001744 0.000001866 0.000000737 29 6 0.000001364 0.000001144 0.000000524 30 6 0.000000787 -0.000000004 -0.000000158 31 6 0.000000326 -0.000000255 -0.000000507 32 1 -0.000003003 0.000002925 0.000002843 33 1 -0.000002081 0.000000871 0.000001140 34 1 0.000000452 0.000000487 0.000000255 35 1 0.000000465 -0.000001865 -0.000001461 36 1 -0.000000897 -0.000003288 -0.000002183 37 1 -0.000001593 -0.000002164 -0.000001147 38 1 -0.000001661 -0.000001049 -0.000000291 39 1 0.000001173 0.000001726 0.000000956 40 1 0.000001209 0.000000612 0.000000155 41 1 0.000001655 0.000001938 0.000001040 42 1 0.000001746 0.000001448 0.000000641 43 1 0.000000520 -0.000000577 -0.000000493 44 1 -0.000001757 -0.000000992 -0.000000246 45 1 -0.000001708 -0.000000668 -0.000000036 46 1 0.000002813 -0.000000307 -0.000000899 47 1 0.000002826 -0.000001780 -0.000001972 48 1 0.000002773 -0.000000748 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000057 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= -4.37D-11 DEPred=-8.68D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.83979750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 -0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69441 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98052 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28637 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03321 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.519873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996302 7.972882 6.691883 2 9 0 -2.042498 10.785556 2.824373 3 9 0 2.437556 9.519139 0.032419 4 8 0 1.047522 8.397417 4.476813 5 7 0 1.088616 11.135373 5.110540 6 7 0 2.078647 10.843444 5.978890 7 7 0 2.756055 12.416619 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815704 4.289774 11.927158 10 6 0 3.051728 11.639096 5.571727 11 6 0 1.512233 12.064737 4.232924 12 6 0 -0.149023 10.399693 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387740 8.311800 4.361173 15 6 0 -1.367155 7.088609 3.437480 16 6 0 -1.515318 7.866022 5.789412 17 6 0 -2.201022 7.294470 8.052827 18 6 0 -0.885717 7.039709 7.759745 19 6 0 3.020132 4.760551 11.221765 20 6 0 0.115652 6.462881 8.663408 21 6 0 -0.086656 6.433758 10.050954 22 6 0 0.860681 5.874090 10.893470 23 6 0 2.039616 5.337498 10.355806 24 6 0 2.257462 5.370840 8.971707 25 6 0 1.301099 5.929650 8.137433 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327449 9.829059 0.722528 29 6 0 0.361941 10.624959 0.121478 30 6 0 -0.782143 10.938185 0.849596 31 6 0 -0.919448 10.450143 2.139860 32 1 0 4.009166 11.663281 6.073707 33 1 0 0.888004 12.447578 3.438020 34 1 0 0.883795 7.976143 5.342362 35 1 0 -2.247597 8.940686 4.114306 36 1 0 -2.738617 7.099966 8.970158 37 1 0 -0.983358 6.870284 10.480065 38 1 0 0.701965 5.856559 11.966867 39 1 0 3.172412 4.956751 8.560391 40 1 0 1.461718 5.952127 7.064904 41 1 0 1.964088 8.734169 2.460244 42 1 0 0.507701 10.988529 -0.889978 43 1 0 -1.569449 11.556202 0.430762 44 1 0 -0.968704 11.062311 4.851991 45 1 0 -0.299189 10.072549 6.164128 46 1 0 -0.480907 6.483537 3.640647 47 1 0 -2.257151 6.472971 3.592357 48 1 0 -1.339875 7.401354 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876322 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402643 3.892661 5.497196 2.810641 0.000000 6 N 5.873976 5.190199 6.102714 3.050001 1.348857 7 N 7.592663 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743293 4.323684 9 N 9.347557 12.624358 13.066384 8.946687 10.038203 10 C 7.160624 5.850437 5.962831 3.965370 2.078518 11 C 6.566327 4.031927 4.998053 3.704683 1.346617 12 C 4.052659 3.011242 5.787040 2.423315 1.439971 13 C 4.016571 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745290 3.807809 5.654887 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288843 9.528510 4.955543 5.850753 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508567 12.173127 7.912797 9.039700 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703010 8.659500 10.782498 6.017754 6.920559 22 C 6.077383 9.882372 11.564400 6.897505 7.821466 23 C 6.762400 10.152215 11.145259 6.701486 7.876076 24 C 6.290490 9.251947 9.856556 5.552314 7.035954 25 C 4.973135 7.936503 8.936846 4.422026 6.025511 26 C 5.250412 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067477 30 C 6.915767 2.347666 3.612191 4.791647 4.657710 31 C 5.583105 1.357314 4.071554 3.680218 3.650589 32 H 7.942151 6.924681 6.600338 4.689059 3.120254 33 H 6.760056 3.424430 4.751314 4.184297 2.135286 34 H 4.108086 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199919 10.607938 6.017340 6.769703 37 H 4.429220 8.663761 11.308067 6.518868 7.163509 38 H 6.780963 10.743011 12.603881 7.916835 8.661674 39 H 7.116278 9.699080 9.699572 5.747082 7.376927 40 H 4.908822 7.322818 7.945544 3.584580 5.552007 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353756 2.558719 4.512692 5.761683 5.398400 44 H 4.128066 2.311030 6.100185 3.362675 2.074789 45 H 3.458547 3.834249 6.737499 2.732532 2.040992 46 H 4.225566 4.648897 5.545414 2.588089 5.124800 47 H 3.521809 4.385689 6.632690 3.925127 5.936079 48 H 4.644693 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341138 0.000000 9 N 9.019416 11.061530 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746163 0.000000 11 C 2.204717 1.319584 5.592610 11.178429 2.084132 12 C 2.423553 3.593246 3.340188 9.959916 3.460160 13 C 3.273616 4.331232 2.941163 9.944814 4.230187 14 C 4.587164 5.834327 2.469415 10.024802 5.678487 15 C 5.694832 6.820099 3.160438 10.332964 6.692418 16 C 4.670924 6.373360 1.303110 8.881513 5.928017 17 C 5.933970 7.965186 2.304645 7.761420 7.254172 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085526 10.192695 6.473621 1.162818 8.901590 20 C 5.499938 7.730939 2.454549 5.391183 6.706133 21 C 6.380876 8.643400 3.723887 4.831690 7.550395 22 C 7.094435 9.343244 4.867314 3.508665 8.145976 23 C 7.033801 9.216205 5.076317 2.592560 7.976335 24 C 6.240058 8.360836 4.238350 3.511626 7.175078 25 C 5.423031 7.579015 2.857529 4.834713 6.499640 26 C 3.993678 4.247012 4.401534 11.272723 4.574374 27 C 4.330990 4.251174 5.169165 11.432374 4.625695 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300736 7.194160 13.836081 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122774 31 C 4.886861 4.789391 5.334116 12.496521 5.381594 32 H 2.099530 2.149401 6.262755 9.416419 1.081321 33 H 3.232166 2.148167 6.087730 12.132051 3.144527 34 H 3.170845 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794656 8.857560 3.347899 7.720114 8.104390 37 H 6.739618 8.973705 4.064445 5.637740 7.944511 38 H 7.913289 10.150576 5.828675 3.485938 8.936270 39 H 6.520247 8.504359 4.881305 3.491963 7.321230 40 H 5.048268 7.074798 2.508214 5.652096 6.090921 41 H 4.104027 4.282644 4.916500 10.620904 4.393505 42 H 7.047714 6.010602 8.270986 14.835606 6.974879 43 H 6.678200 5.999550 7.427548 14.627645 6.913151 44 H 3.256401 3.979086 4.063084 10.900266 4.124872 45 H 2.506531 4.195759 2.736954 9.142503 3.746152 46 H 5.570233 6.812844 2.964518 9.588521 6.541282 47 H 6.602706 7.828142 3.475387 10.541102 7.667525 48 H 6.034199 6.809735 4.161731 11.278818 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405361 2.952301 2.506309 1.501619 2.481513 17 C 7.150900 4.730100 4.783755 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220998 8.882951 8.861722 8.894292 9.233810 20 C 7.277390 5.294023 5.231029 4.918120 5.468141 21 C 8.253111 6.317512 6.466841 6.131351 6.768053 22 C 9.116551 7.394214 7.528691 7.325894 7.875919 23 C 9.111726 7.595085 7.563943 7.518568 7.907952 24 C 8.235271 6.768314 6.540715 6.572197 6.834929 25 C 7.275236 5.577272 5.290903 5.211971 5.527416 26 C 3.188175 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165968 4.686672 3.803839 4.786864 4.705521 29 C 4.505566 5.043330 4.345421 5.136838 5.146981 30 C 4.240306 4.364080 3.843954 4.426717 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535393 33 H 1.080788 2.853930 3.505577 4.809977 5.814145 34 H 4.282801 2.642689 1.921561 2.497052 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072179 5.684352 5.842799 4.953398 5.700137 37 H 8.499240 6.460295 6.755595 6.299391 7.056413 38 H 9.950471 8.249550 8.489065 8.260851 8.862824 39 H 8.485672 7.238721 6.889354 7.048743 7.169150 40 H 6.736962 5.109256 4.582952 4.582317 4.738388 41 H 3.799901 3.793032 2.719514 3.876426 3.841880 42 H 5.330238 6.088012 5.429666 6.191298 6.119752 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218082 5.720989 10.219635 6.713637 27 C 4.871669 7.220424 6.527389 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975925 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049311 31 C 4.511317 6.823774 6.573835 11.418089 7.715333 32 H 6.709689 7.846646 6.941183 8.667663 6.993580 33 H 5.682926 7.575820 7.146218 11.145539 7.982342 34 H 2.442893 4.162619 3.138762 7.033588 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893190 7.120243 6.251184 9.678281 6.859643 42 H 7.645712 10.047737 9.610021 13.848984 10.578392 43 H 6.506573 8.755405 8.635982 13.553261 9.826389 44 H 3.375471 5.095153 4.964196 9.808007 6.071035 45 H 2.547184 3.860295 3.476798 8.050771 4.410011 46 H 2.756531 4.804555 4.176143 8.526389 5.058106 47 H 2.705173 4.535836 4.423703 9.433450 5.598737 48 H 3.435112 5.728535 5.400643 10.196890 6.507683 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963624 7.864571 6.662477 27 C 8.640951 9.537850 9.292107 8.082244 7.010790 28 C 10.027328 10.922807 10.652763 9.422824 8.377763 29 C 10.787117 11.783688 11.641018 10.465434 9.337210 30 C 10.268327 11.367644 11.388504 10.305494 9.085037 31 C 8.911246 10.036673 10.119139 9.086595 7.831767 32 H 7.742233 8.164423 7.888665 7.145746 6.668367 33 H 8.991489 9.939578 9.986751 9.087206 8.046025 34 H 5.048918 5.935820 5.782127 4.674047 3.489227 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192455 8.973119 8.595521 7.334658 6.366739 42 H 11.866052 12.850359 12.678666 11.483594 10.378627 43 H 10.999373 12.151551 12.255779 11.218364 9.964483 44 H 7.016461 8.170909 8.492081 7.731303 6.503102 45 H 5.328545 6.429544 6.742469 6.043595 4.859884 46 H 6.422612 7.400995 7.263594 6.095651 4.868616 47 H 6.813667 7.961519 8.092944 7.108715 5.797763 48 H 7.822463 8.915000 8.895403 7.770293 6.493772 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260279 7.057577 7.125569 33 H 3.000166 3.427934 3.797848 3.820750 3.430393 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058570 4.098278 36 H 7.272191 8.295808 9.591885 10.016895 9.192565 37 H 8.274264 9.082176 10.454841 11.099898 10.456301 38 H 9.984004 10.556226 11.941824 12.773664 12.313375 39 H 8.093601 8.125631 9.411449 10.547160 10.529597 40 H 5.852830 6.089157 7.434673 8.441328 8.278027 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933522 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688418 4.793547 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012125 5.443944 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888537 4.860068 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822151 8.645569 8.506109 5.201006 5.216192 37 H 9.076260 8.204518 9.175979 5.577201 6.812324 38 H 10.968139 8.909823 10.780416 6.957713 8.937252 39 H 9.388498 7.201479 9.357868 4.970937 8.063245 40 H 7.082242 6.331606 7.461522 2.719887 5.603261 41 H 3.370755 5.081255 3.987907 3.169896 4.529554 42 H 3.392128 7.823583 4.583124 6.932386 6.068623 43 H 2.137027 7.935693 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632719 2.584770 45 H 4.089258 4.593531 3.805503 2.543555 3.046174 46 H 4.263643 7.273946 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897125 2.522329 48 H 3.087822 7.768078 5.614742 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326695 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745229 10.012466 7.276038 5.403242 42 H 11.085206 12.184461 13.844614 11.523564 9.463384 43 H 9.702901 11.103595 13.066253 11.494732 9.198123 44 H 5.982648 7.017729 8.972873 8.257053 6.076011 45 H 4.760343 5.417555 7.242145 6.630647 4.570565 46 H 5.820733 6.868746 8.433163 6.315196 3.972622 47 H 5.435594 7.015763 8.903300 7.514017 5.114670 48 H 6.733540 8.114916 9.912834 8.025313 5.639166 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937291 6.025600 4.930397 4.837829 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921101957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377362171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000028 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2017 951. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2194 1149. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000296 -0.000003040 -0.000002107 2 9 -0.000000332 -0.000001451 -0.000000901 3 9 0.000002405 0.000002890 0.000001472 4 8 0.000000711 0.000000701 0.000000437 5 7 -0.000002255 0.000000749 0.000000984 6 7 -0.000002158 0.000001493 0.000001449 7 7 -0.000002620 0.000002173 0.000002330 8 7 0.000000355 -0.000000903 -0.000000820 9 7 -0.000000370 0.000001604 0.000001168 10 6 -0.000002501 0.000002261 0.000002343 11 6 -0.000002263 0.000001159 0.000001445 12 6 -0.000001424 -0.000000358 0.000000026 13 6 0.000000253 0.000000014 -0.000000090 14 6 0.000000830 -0.000001242 -0.000001106 15 6 0.000002442 -0.000000998 -0.000001320 16 6 0.000000361 -0.000001607 -0.000001247 17 6 -0.000000540 -0.000002575 -0.000001747 18 6 -0.000000122 -0.000001543 -0.000001103 19 6 -0.000000294 0.000001022 0.000000847 20 6 -0.000000168 -0.000000862 -0.000000584 21 6 -0.000000977 -0.000001323 -0.000000663 22 6 -0.000000984 -0.000000701 -0.000000252 23 6 -0.000000300 0.000000444 0.000000367 24 6 0.000000490 0.000000906 0.000000511 25 6 0.000000609 0.000000241 0.000000063 26 6 0.000000724 0.000000247 0.000000024 27 6 0.000001325 0.000001439 0.000000712 28 6 0.000001719 0.000001802 0.000000936 29 6 0.000001506 0.000001102 0.000000417 30 6 0.000000754 0.000000028 -0.000000212 31 6 0.000000403 -0.000000436 -0.000000254 32 1 -0.000002999 0.000002972 0.000002858 33 1 -0.000002081 0.000000901 0.000001144 34 1 0.000000595 0.000000482 0.000000180 35 1 0.000000424 -0.000001879 -0.000001469 36 1 -0.000000922 -0.000003314 -0.000002124 37 1 -0.000001638 -0.000002138 -0.000001115 38 1 -0.000001664 -0.000001042 -0.000000346 39 1 0.000001125 0.000001730 0.000000971 40 1 0.000001188 0.000000607 0.000000151 41 1 0.000001596 0.000002021 0.000001018 42 1 0.000001739 0.000001467 0.000000611 43 1 0.000000435 -0.000000531 -0.000000523 44 1 -0.000001754 -0.000000947 -0.000000265 45 1 -0.000001728 -0.000000691 -0.000000087 46 1 0.000002788 -0.000000302 -0.000000920 47 1 0.000002827 -0.000001798 -0.000001979 48 1 0.000002788 -0.000000775 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001411 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 0.000000044 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= 1.77D-11 DEPred=-9.52D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.18376695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 -0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00000 -0.00000 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00000 -0.00000 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69441 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98052 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00001 -0.00001 -0.80358 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00001 -0.00001 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00000 0.00000 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.650685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972908 6.691892 2 9 0 -2.042503 10.785546 2.824364 3 9 0 2.437561 9.519136 0.032422 4 8 0 1.047525 8.397429 4.476820 5 7 0 1.088606 11.135385 5.110542 6 7 0 2.078629 10.843465 5.978904 7 7 0 2.756051 12.416626 4.498237 8 7 0 -0.525809 7.362373 6.471547 9 7 0 3.815699 4.289740 11.927144 10 6 0 3.051713 11.639113 5.571744 11 6 0 1.512232 12.064740 4.232921 12 6 0 -0.149032 10.399702 5.133793 13 6 0 -0.089734 9.166108 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515315 7.866028 5.789414 17 6 0 -2.201013 7.294495 8.052836 18 6 0 -0.885713 7.039719 7.759748 19 6 0 3.020129 4.760525 11.221754 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086648 6.433762 10.050954 22 6 0 0.860688 5.874086 10.893467 23 6 0 2.039614 5.337482 10.355798 24 6 0 2.257456 5.370821 8.971699 25 6 0 1.301094 5.929640 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014962 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361941 10.624946 0.121473 30 6 0 -0.782145 10.938171 0.849588 31 6 0 -0.919450 10.450135 2.139854 32 1 0 4.009146 11.663304 6.073733 33 1 0 0.888010 12.447574 3.438008 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940681 4.114302 36 1 0 -2.738606 7.100000 8.970170 37 1 0 -0.983344 6.870297 10.480069 38 1 0 0.701976 5.856557 11.966865 39 1 0 3.172400 4.956723 8.560380 40 1 0 1.461709 5.952115 7.064899 41 1 0 1.964093 8.734176 2.460251 42 1 0 0.507701 10.988513 -0.889985 43 1 0 -1.569454 11.556183 0.430750 44 1 0 -0.968712 11.062317 4.851978 45 1 0 -0.299205 10.072562 6.164123 46 1 0 -0.480894 6.483537 3.640658 47 1 0 -2.257138 6.472964 3.592363 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876312 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402623 3.892664 5.497203 2.810640 0.000000 6 N 5.873950 5.190202 6.102731 3.050004 1.348857 7 N 7.592642 5.337451 5.332953 4.367318 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347557 12.624366 13.066378 8.946688 10.038225 10 C 7.160599 5.850445 5.962849 3.965368 2.078519 11 C 6.566310 4.031936 4.998052 3.704675 1.346617 12 C 4.052641 3.011240 5.787040 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745301 3.807808 5.654884 2.936641 5.020582 16 C 1.737581 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302968 8.769448 4.044552 5.262196 19 C 8.187575 11.508574 12.173122 7.912798 9.039720 20 C 3.981365 7.578752 9.445942 4.705142 5.949938 21 C 4.703011 8.659503 10.782492 6.017750 6.920560 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152221 11.145254 6.701485 7.876091 24 C 6.290489 9.251952 9.856552 5.552317 7.035975 25 C 4.973135 7.936506 8.936843 4.422029 6.025527 26 C 5.250406 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600879 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621155 2.353497 4.939727 5.067484 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650595 32 H 7.942124 6.924688 6.600361 4.689059 3.120255 33 H 6.760045 3.424441 4.751302 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240757 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769683 37 H 4.429221 8.663764 11.308061 6.518862 7.163503 38 H 6.780964 10.743017 12.603874 7.916831 8.661678 39 H 7.116277 9.699086 9.699570 5.747087 7.376953 40 H 4.908821 7.322820 7.945542 3.584586 5.552027 41 H 6.564430 4.515917 2.595127 2.240546 3.681891 42 H 8.880130 4.510113 2.595046 5.983955 6.030368 43 H 7.353749 2.558719 4.512693 5.761683 5.398407 44 H 4.128052 2.311027 6.100182 3.362675 2.074790 45 H 3.458522 3.834244 6.737501 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521827 4.385688 6.632686 3.925127 5.936079 48 H 4.644703 3.483510 4.930925 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341138 0.000000 9 N 9.019439 11.061545 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746182 0.000000 11 C 2.204717 1.319584 5.592612 11.178446 2.084132 12 C 2.423553 3.593246 3.340197 9.959937 3.460160 13 C 3.273619 4.331230 2.941165 9.944819 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692419 16 C 4.670918 6.373354 1.303110 8.881513 5.928009 17 C 5.933946 7.965166 2.304645 7.761420 7.254147 18 C 5.140740 7.267119 1.375899 6.858050 6.437788 19 C 8.085546 10.192708 6.473620 1.162818 8.901605 20 C 5.499938 7.730937 2.454549 5.391183 6.706130 21 C 6.380869 8.643394 3.723888 4.831690 7.550385 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033816 9.216213 5.076317 2.592560 7.976345 24 C 6.240082 8.360850 4.238349 3.511625 7.175097 25 C 5.423050 7.579024 2.857528 4.834713 6.499653 26 C 3.993686 4.247016 4.401534 11.272725 4.574383 27 C 4.331003 4.251178 5.169163 11.432372 4.625707 28 C 5.405811 4.795039 6.524593 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836081 6.161888 30 C 5.873916 5.293137 6.667718 13.713280 6.122789 31 C 4.886869 4.789401 5.334116 12.496525 5.381605 32 H 2.099530 2.149402 6.262754 9.416437 1.081321 33 H 3.232165 2.148167 6.087734 12.132067 3.144527 34 H 3.170850 4.892412 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794627 8.857536 3.347899 7.720115 8.104360 37 H 6.739601 8.973692 4.064447 5.637740 7.944492 38 H 7.913286 10.150573 5.828676 3.485938 8.936263 39 H 6.520282 8.504381 4.881304 3.491962 7.321259 40 H 5.048295 7.074812 2.508211 5.652096 6.090941 41 H 4.104039 4.282641 4.916498 10.620900 4.393513 42 H 7.047730 6.010617 8.270984 14.835606 6.974899 43 H 6.678210 5.999567 7.427547 14.627650 6.913167 44 H 3.256401 3.979089 4.063096 10.900292 4.124873 45 H 2.506530 4.195760 2.736966 9.142531 3.746151 46 H 5.570235 6.812840 2.964506 9.588498 6.541281 47 H 6.602706 7.828141 3.475377 10.541081 7.667525 48 H 6.034203 6.809736 4.161723 11.278800 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150886 4.730090 4.783750 3.914677 4.694591 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221012 8.882970 8.861727 8.894290 9.233793 20 C 7.277392 5.294033 5.231030 4.918119 5.468132 21 C 8.253111 6.317519 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111738 7.595103 7.563946 7.518566 7.907938 24 C 8.235285 6.768334 6.540720 6.572194 6.834911 25 C 7.275247 5.577289 5.290907 5.211967 5.527400 26 C 3.188176 2.501648 1.520204 2.534988 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692252 28 C 4.165969 4.686673 3.803838 4.786863 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426715 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535394 33 H 1.080788 2.853931 3.505573 4.809977 5.814143 34 H 4.282797 2.642694 1.921562 2.497051 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072162 5.684340 5.842793 4.953398 5.700143 37 H 8.499235 6.460298 6.755593 6.299392 7.056411 38 H 9.950474 8.249561 8.489066 8.260850 8.862815 39 H 8.485692 7.238745 6.889360 7.048739 7.169129 40 H 6.736975 5.109274 4.582957 4.582312 4.738369 41 H 3.799894 3.793033 2.719514 3.876425 3.841879 42 H 5.330245 6.088012 5.429666 6.191296 6.119749 43 H 4.920561 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941940 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871668 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521001 7.886758 11.780870 8.709599 29 C 6.577331 8.975921 8.529581 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846618 6.941169 8.667677 6.993573 33 H 5.682926 7.575812 7.146218 11.145553 7.982347 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268975 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120238 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610019 13.848983 10.578390 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095148 4.964203 9.808031 6.071049 45 H 2.547179 3.860280 3.476801 8.050797 4.410024 46 H 2.756531 4.804558 4.176137 8.526367 5.058093 47 H 2.705174 4.535845 4.423700 9.433429 5.598726 48 H 3.435112 5.728539 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963625 7.864573 6.662478 27 C 8.640947 9.537847 9.292105 8.082243 7.010789 28 C 10.027324 10.922804 10.652760 9.422822 8.377761 29 C 10.787115 11.783687 11.641017 10.465434 9.337208 30 C 10.268328 11.367645 11.388507 10.305496 9.085037 31 C 8.911247 10.036676 10.119142 9.086598 7.831769 32 H 7.742217 8.164415 7.888673 7.145766 6.668380 33 H 8.991493 9.939585 9.986763 9.087219 8.046034 34 H 5.048914 5.935818 5.782127 4.674050 3.489229 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940213 4.261086 5.278052 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876388 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192449 8.973113 8.595517 7.334656 6.366737 42 H 11.866051 12.850358 12.678665 11.483593 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964484 44 H 7.016474 8.170926 8.492102 7.731325 6.503121 45 H 5.328555 6.429560 6.742492 6.043621 4.859907 46 H 6.422601 7.400980 7.263574 6.095628 4.868596 47 H 6.813660 7.961508 8.092926 7.108694 5.797744 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388136 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547455 5.460635 6.260300 7.057598 7.125586 33 H 3.000162 3.427923 3.797839 3.820749 3.430398 34 H 3.193588 3.610130 4.997298 5.877600 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272185 8.295803 9.591880 10.016890 9.192560 37 H 8.274262 9.082171 10.454837 11.099896 10.456302 38 H 9.984004 10.556222 11.941820 12.773663 12.313377 39 H 8.093604 8.125632 9.411449 10.547160 10.529599 40 H 5.852832 6.089157 7.434672 8.441327 8.278026 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688418 4.793546 5.499664 5.265414 47 H 4.012441 4.753059 5.687581 6.012122 5.443941 48 H 2.666549 3.209198 3.973680 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421701 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888537 4.860063 0.000000 35 H 2.817955 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645534 8.506098 5.201000 5.216192 37 H 9.076261 8.204491 9.175980 5.577196 6.812329 38 H 10.968141 8.909809 10.780423 6.957709 8.937256 39 H 9.388502 7.201513 9.357883 4.970942 8.063244 40 H 7.082243 6.331629 7.461531 2.719894 5.603258 41 H 3.370755 5.081268 3.987892 3.169894 4.529553 42 H 3.392128 7.823607 4.583123 6.932386 6.068621 43 H 2.137027 7.935711 3.984634 6.554315 4.568291 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543563 3.046170 46 H 4.263642 7.273946 6.122474 2.643121 3.063190 47 H 4.440392 8.506653 6.753647 3.897122 2.522329 48 H 3.087821 7.768082 5.614740 3.740208 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745222 10.012459 7.276038 5.403243 42 H 11.085202 12.184459 13.844612 11.523563 9.463382 43 H 9.702895 11.103597 13.066257 11.494735 9.198122 44 H 5.982640 7.017738 8.972890 8.257078 6.076029 45 H 4.760326 5.417558 7.242159 6.630678 4.570591 46 H 5.820738 6.868739 8.433149 6.315170 3.972598 47 H 5.435605 7.015762 8.903291 7.513991 5.114647 48 H 6.733546 8.114914 9.912825 8.025292 5.639147 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929197 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391126 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599524 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921478465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377738665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000021 0.000007 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2793 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2388 71. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000223 -0.000003068 -0.000002131 2 9 -0.000000278 -0.000001447 -0.000001018 3 9 0.000002452 0.000002877 0.000001447 4 8 0.000000665 0.000000877 0.000000373 5 7 -0.000001750 0.000000711 0.000001006 6 7 -0.000002346 0.000001224 0.000001580 7 7 -0.000002728 0.000002301 0.000002186 8 7 0.000000343 -0.000000921 -0.000000786 9 7 -0.000000343 0.000001582 0.000001205 10 6 -0.000002822 0.000002228 0.000002221 11 6 -0.000002241 0.000001270 0.000001438 12 6 -0.000001355 -0.000000331 0.000000160 13 6 0.000000211 -0.000000118 -0.000000151 14 6 0.000000818 -0.000001215 -0.000001026 15 6 0.000002408 -0.000001008 -0.000001310 16 6 0.000000339 -0.000001609 -0.000001265 17 6 -0.000000560 -0.000002715 -0.000001786 18 6 -0.000000132 -0.000001478 -0.000000964 19 6 -0.000000135 0.000000975 0.000000970 20 6 -0.000000214 -0.000000839 -0.000000528 21 6 -0.000001033 -0.000001290 -0.000000707 22 6 -0.000001161 -0.000000638 -0.000000186 23 6 -0.000000307 0.000000433 0.000000312 24 6 0.000000583 0.000000871 0.000000389 25 6 0.000000536 0.000000271 0.000000019 26 6 0.000000654 0.000000385 0.000000064 27 6 0.000001390 0.000001419 0.000000682 28 6 0.000001770 0.000001816 0.000000821 29 6 0.000001378 0.000001155 0.000000472 30 6 0.000000716 0.000000010 -0.000000108 31 6 0.000000371 -0.000000314 -0.000000413 32 1 -0.000002985 0.000002933 0.000002854 33 1 -0.000002062 0.000000876 0.000001160 34 1 0.000000483 0.000000490 0.000000245 35 1 0.000000503 -0.000001905 -0.000001452 36 1 -0.000000915 -0.000003305 -0.000002131 37 1 -0.000001618 -0.000002152 -0.000001138 38 1 -0.000001660 -0.000001047 -0.000000298 39 1 0.000001160 0.000001732 0.000000964 40 1 0.000001203 0.000000615 0.000000127 41 1 0.000001642 0.000001961 0.000001021 42 1 0.000001752 0.000001461 0.000000607 43 1 0.000000508 -0.000000565 -0.000000507 44 1 -0.000001729 -0.000001004 -0.000000237 45 1 -0.000001708 -0.000000658 -0.000000051 46 1 0.000002800 -0.000000309 -0.000000911 47 1 0.000002846 -0.000001775 -0.000001981 48 1 0.000002774 -0.000000765 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001411 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 0.000000045 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= -4.09D-12 DEPred=-4.65D-12 R= 8.80D-01 Trust test= 8.80D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.59426908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-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 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 -0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33743 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81262 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.448177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996304 7.972876 6.691881 2 9 0 -2.042496 10.785559 2.824376 3 9 0 2.437553 9.519137 0.032417 4 8 0 1.047522 8.397415 4.476812 5 7 0 1.088618 11.135371 5.110540 6 7 0 2.078651 10.843440 5.978888 7 7 0 2.756057 12.416617 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289780 11.927161 10 6 0 3.051731 11.639091 5.571724 11 6 0 1.512235 12.064737 4.232925 12 6 0 -0.149021 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367157 7.088610 3.437479 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201024 7.294465 8.052825 18 6 0 -0.885719 7.039707 7.759744 19 6 0 3.020133 4.760556 11.221767 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086659 6.433755 10.050954 22 6 0 0.860679 5.874090 10.893471 23 6 0 2.039616 5.337502 10.355807 24 6 0 2.257464 5.370846 8.971709 25 6 0 1.301101 5.929654 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829058 0.722527 29 6 0 0.361940 10.624960 0.121479 30 6 0 -0.782142 10.938187 0.849598 31 6 0 -0.919447 10.450145 2.139862 32 1 0 4.009170 11.663275 6.073702 33 1 0 0.888004 12.447579 3.438024 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247597 8.940688 4.114306 36 1 0 -2.738620 7.099958 8.970155 37 1 0 -0.983362 6.870278 10.480064 38 1 0 0.701962 5.856557 11.966867 39 1 0 3.172416 4.956760 8.560394 40 1 0 1.461721 5.952133 7.064905 41 1 0 1.964086 8.734167 2.460242 42 1 0 0.507700 10.988531 -0.889977 43 1 0 -1.569448 11.556206 0.430765 44 1 0 -0.968701 11.062310 4.851993 45 1 0 -0.299187 10.072547 6.164129 46 1 0 -0.480909 6.483537 3.640645 47 1 0 -2.257153 6.472972 3.592356 48 1 0 -1.339877 7.401356 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630258 4.240518 4.789895 0.000000 5 N 5.402648 3.892659 5.497197 2.810642 0.000000 6 N 5.873982 5.190198 6.102713 3.050000 1.348857 7 N 7.592668 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323683 9 N 9.347558 12.624356 13.066385 8.946687 10.038199 10 C 7.160630 5.850435 5.962830 3.965370 2.078518 11 C 6.566331 4.031925 4.998056 3.704685 1.346617 12 C 4.052663 3.011242 5.787040 2.423315 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745287 3.807809 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955544 5.850757 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187576 11.508565 12.173128 7.912797 9.039697 20 C 3.981365 7.578749 9.445947 4.705144 5.949932 21 C 4.703010 8.659499 10.782500 6.017755 6.920560 22 C 6.077383 9.882371 11.564401 6.897506 7.821465 23 C 6.762400 10.152213 11.145260 6.701485 7.876072 24 C 6.290490 9.251945 9.856555 5.552313 7.035949 25 C 4.973135 7.936501 8.936846 4.422025 6.025507 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939728 5.067476 30 C 6.915768 2.347666 3.612191 4.791646 4.657709 31 C 5.583106 1.357314 4.071554 3.680218 3.650588 32 H 7.942158 6.924679 6.600335 4.689058 3.120254 33 H 6.760059 3.424428 4.751319 4.184299 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607939 6.017342 6.769708 37 H 4.429220 8.663760 11.308069 6.518870 7.163512 38 H 6.780963 10.743010 12.603883 7.916837 8.661675 39 H 7.116278 9.699078 9.699572 5.747079 7.376919 40 H 4.908823 7.322816 7.945543 3.584577 5.552000 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880134 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128070 2.311030 6.100186 3.362675 2.074789 45 H 3.458552 3.834249 6.737499 2.732532 2.040992 46 H 4.225563 4.648897 5.545412 2.588089 5.124800 47 H 3.521805 4.385690 6.632688 3.925126 5.936079 48 H 4.644691 3.483511 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341137 0.000000 9 N 9.019411 11.061526 7.619273 0.000000 10 C 1.321260 1.358072 5.647903 9.746159 0.000000 11 C 2.204717 1.319584 5.592609 11.178425 2.084132 12 C 2.423553 3.593246 3.340186 9.959912 3.460160 13 C 3.273615 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160439 10.332967 6.692418 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933975 7.965190 2.304646 7.761420 7.254177 18 C 5.140751 7.267129 1.375900 6.858050 6.437801 19 C 8.085521 10.192692 6.473621 1.162818 8.901586 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380878 8.643403 3.723888 4.831690 7.550398 22 C 7.094436 9.343245 4.867315 3.508666 8.145977 23 C 7.033798 9.216202 5.076318 2.592560 7.976332 24 C 6.240051 8.360831 4.238350 3.511626 7.175072 25 C 5.423026 7.579011 2.857529 4.834713 6.499635 26 C 3.993676 4.247011 4.401534 11.272722 4.574373 27 C 4.330988 4.251175 5.169165 11.432374 4.625693 28 C 5.405794 4.795031 6.524594 12.744366 5.455647 29 C 6.107706 5.300735 7.194160 13.836081 6.161868 30 C 5.873902 5.293121 6.667718 13.713275 6.122771 31 C 4.886859 4.789389 5.334115 12.496520 5.381592 32 H 2.099530 2.149402 6.262755 9.416414 1.081321 33 H 3.232166 2.148167 6.087730 12.132048 3.144527 34 H 3.170843 4.892417 1.907554 8.095984 4.262599 35 H 5.080704 6.104592 3.318464 10.928645 6.122772 36 H 6.794663 8.857565 3.347899 7.720115 8.104396 37 H 6.739624 8.973710 4.064446 5.637740 7.944517 38 H 7.913291 10.150579 5.828675 3.485938 8.936273 39 H 6.520237 8.504352 4.881306 3.491963 7.321220 40 H 5.048259 7.074792 2.508214 5.652096 6.090913 41 H 4.104025 4.282646 4.916500 10.620905 4.393504 42 H 7.047712 6.010601 8.270986 14.835606 6.974877 43 H 6.678198 5.999548 7.427547 14.627643 6.913149 44 H 3.256402 3.979086 4.063082 10.900262 4.124872 45 H 2.506532 4.195760 2.736952 9.142498 3.746152 46 H 5.570232 6.812844 2.964520 9.588525 6.541281 47 H 6.602706 7.828142 3.475388 10.541106 7.667525 48 H 6.034198 6.809735 4.161732 11.278821 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150903 4.730102 4.783756 3.914677 4.694585 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220994 8.882947 8.861721 8.894293 9.233812 20 C 7.277390 5.294022 5.231029 4.918120 5.468142 21 C 8.253112 6.317511 6.466842 6.131351 6.768054 22 C 9.116550 7.394213 7.528691 7.325895 7.875920 23 C 9.111724 7.595082 7.563942 7.518568 7.907955 24 C 8.235266 6.768309 6.540713 6.572197 6.834932 25 C 7.275233 5.577268 5.290901 5.211971 5.527419 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091886 2.557151 3.118660 3.631002 32 H 3.127989 4.446416 5.156197 6.579650 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642688 1.921561 2.497053 3.079460 35 H 4.889794 2.751742 2.170915 1.093524 2.159505 36 H 8.072183 5.684356 5.842801 4.953398 5.700135 37 H 8.499243 6.460297 6.755596 6.299391 7.056413 38 H 9.950472 8.249550 8.489065 8.260851 8.862825 39 H 8.485665 7.238715 6.889351 7.048743 7.169154 40 H 6.736956 5.109250 4.582949 4.582317 4.738391 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728178 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527390 10.446382 7.324448 28 C 6.132549 8.521006 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832523 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511316 6.823775 6.573835 11.418088 7.715332 32 H 6.709690 7.846652 6.941186 8.667659 6.993581 33 H 5.682927 7.575822 7.146219 11.145536 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678282 6.859643 42 H 7.645712 10.047738 9.610021 13.848984 10.578392 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375471 5.095155 4.964195 9.808003 6.071033 45 H 2.547184 3.860298 3.476798 8.050766 4.410008 46 H 2.756531 4.804553 4.176144 8.526393 5.058108 47 H 2.705172 4.535834 4.423703 9.433453 5.598738 48 H 3.435112 5.728533 5.400643 10.196893 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791558 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864569 6.662476 27 C 8.640952 9.537851 9.292107 8.082243 7.010790 28 C 10.027329 10.922808 10.652763 9.422823 8.377762 29 C 10.787118 11.783689 11.641018 10.465434 9.337209 30 C 10.268327 11.367644 11.388504 10.305493 9.085035 31 C 8.911246 10.036673 10.119138 9.086594 7.831766 32 H 7.742237 8.164425 7.888662 7.145739 6.668362 33 H 8.991490 9.939577 9.986749 9.087203 8.046022 34 H 5.048919 5.935821 5.782127 4.674045 3.489225 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940213 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595521 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378627 43 H 10.999372 12.151550 12.255778 11.218363 9.964482 44 H 7.016459 8.170906 8.492077 7.731298 6.503098 45 H 5.328544 6.429542 6.742464 6.043589 4.859879 46 H 6.422614 7.400997 7.263597 6.095655 4.868620 47 H 6.813668 7.961521 8.092947 7.108719 5.797767 48 H 7.822464 8.915002 8.895405 7.770296 6.493775 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547443 5.460618 6.260277 7.057574 7.125566 33 H 3.000168 3.427939 3.797853 3.820753 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295809 9.591886 10.016895 9.192566 37 H 8.274265 9.082177 10.454843 11.099899 10.456302 38 H 9.984005 10.556228 11.941825 12.773665 12.313375 39 H 8.093599 8.125630 9.411448 10.547159 10.529595 40 H 5.852828 6.089155 7.434672 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330106 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443944 48 H 2.666550 3.209200 3.973682 4.293693 3.897988 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860069 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822152 8.645576 8.506112 5.201008 5.216192 37 H 9.076260 8.204525 9.175981 5.577204 6.812324 38 H 10.968139 8.909827 10.780416 6.957714 8.937252 39 H 9.388496 7.201468 9.357862 4.970934 8.063245 40 H 7.082241 6.331598 7.461517 2.719884 5.603261 41 H 3.370755 5.081253 3.987912 3.169896 4.529553 42 H 3.392128 7.823580 4.583126 6.932386 6.068623 43 H 2.137027 7.935690 3.984623 6.554315 4.568293 44 H 2.780797 5.160711 2.713970 3.632718 2.584771 45 H 4.089258 4.593532 3.805502 2.543553 3.046175 46 H 4.263643 7.273945 6.122482 2.643128 3.063190 47 H 4.440395 8.506653 6.753648 3.897127 2.522329 48 H 3.087823 7.768076 5.614744 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195429 8.745231 10.012468 7.276037 5.403240 42 H 11.085207 12.184462 13.844615 11.523562 9.463383 43 H 9.702901 11.103595 13.066253 11.494731 9.198121 44 H 5.982650 7.017729 8.972871 8.257047 6.076005 45 H 4.760348 5.417556 7.242144 6.630640 4.570559 46 H 5.820731 6.868746 8.433164 6.315201 3.972626 47 H 5.435591 7.015762 8.903301 7.514022 5.114675 48 H 6.733539 8.114916 9.912835 8.025316 5.639169 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025601 4.930397 4.837829 48 H 3.563346 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920997162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377257391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000023 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3070 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1355 727. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000322 -0.000003032 -0.000002092 2 9 -0.000000369 -0.000001436 -0.000000893 3 9 0.000002380 0.000002900 0.000001488 4 8 0.000000713 0.000000719 0.000000434 5 7 -0.000002221 0.000000726 0.000000992 6 7 -0.000002155 0.000001483 0.000001470 7 7 -0.000002639 0.000002154 0.000002326 8 7 0.000000407 -0.000000955 -0.000000741 9 7 -0.000000336 0.000001585 0.000001199 10 6 -0.000002541 0.000002270 0.000002328 11 6 -0.000002217 0.000001189 0.000001449 12 6 -0.000001376 -0.000000372 0.000000029 13 6 0.000000271 -0.000000035 -0.000000095 14 6 0.000000838 -0.000001227 -0.000001126 15 6 0.000002431 -0.000000998 -0.000001327 16 6 0.000000335 -0.000001617 -0.000001216 17 6 -0.000000500 -0.000002586 -0.000001770 18 6 -0.000000137 -0.000001530 -0.000001100 19 6 -0.000000417 0.000001099 0.000000737 20 6 -0.000000174 -0.000000849 -0.000000597 21 6 -0.000000973 -0.000001326 -0.000000669 22 6 -0.000000934 -0.000000725 -0.000000272 23 6 -0.000000257 0.000000415 0.000000384 24 6 0.000000488 0.000000899 0.000000581 25 6 0.000000612 0.000000242 0.000000071 26 6 0.000000758 0.000000234 0.000000042 27 6 0.000001338 0.000001446 0.000000682 28 6 0.000001732 0.000001791 0.000000945 29 6 0.000001528 0.000001096 0.000000415 30 6 0.000000746 0.000000045 -0.000000244 31 6 0.000000401 -0.000000435 -0.000000256 32 1 -0.000003015 0.000002969 0.000002852 33 1 -0.000002092 0.000000903 0.000001129 34 1 0.000000572 0.000000494 0.000000178 35 1 0.000000411 -0.000001872 -0.000001475 36 1 -0.000000911 -0.000003302 -0.000002146 37 1 -0.000001633 -0.000002141 -0.000001123 38 1 -0.000001670 -0.000001038 -0.000000361 39 1 0.000001105 0.000001737 0.000000968 40 1 0.000001181 0.000000606 0.000000160 41 1 0.000001593 0.000002025 0.000001014 42 1 0.000001733 0.000001466 0.000000615 43 1 0.000000433 -0.000000531 -0.000000525 44 1 -0.000001791 -0.000000927 -0.000000276 45 1 -0.000001738 -0.000000698 -0.000000064 46 1 0.000002796 -0.000000301 -0.000000914 47 1 0.000002829 -0.000001792 -0.000001977 48 1 0.000002788 -0.000000770 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000043 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= 2.00D-11 DEPred=-6.45D-12 R=-3.10D+00 Trust test=-3.10D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.33791539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 -0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 -0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08925 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 -0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80358 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86597 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.869182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996294 7.972907 6.691891 2 9 0 -2.042502 10.785547 2.824365 3 9 0 2.437560 9.519135 0.032422 4 8 0 1.047525 8.397428 4.476820 5 7 0 1.088606 11.135384 5.110542 6 7 0 2.078630 10.843464 5.978904 7 7 0 2.756052 12.416624 4.498237 8 7 0 -0.525810 7.362373 6.471547 9 7 0 3.815699 4.289742 11.927144 10 6 0 3.051714 11.639111 5.571743 11 6 0 1.512232 12.064740 4.232922 12 6 0 -0.149031 10.399702 5.133793 13 6 0 -0.089734 9.166107 4.189699 14 6 0 -1.387737 8.311800 4.361174 15 6 0 -1.367144 7.088605 3.437486 16 6 0 -1.515316 7.866028 5.789414 17 6 0 -2.201014 7.294494 8.052835 18 6 0 -0.885713 7.039718 7.759748 19 6 0 3.020129 4.760527 11.221754 20 6 0 0.115654 6.462883 8.663407 21 6 0 -0.086649 6.433761 10.050954 22 6 0 0.860687 5.874086 10.893467 23 6 0 2.039614 5.337483 10.355799 24 6 0 2.257456 5.370824 8.971699 25 6 0 1.301095 5.929642 8.137429 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187292 9.343378 2.014961 28 6 0 1.327451 9.829054 0.722528 29 6 0 0.361940 10.624947 0.121473 30 6 0 -0.782145 10.938172 0.849588 31 6 0 -0.919450 10.450136 2.139854 32 1 0 4.009148 11.663301 6.073732 33 1 0 0.888010 12.447574 3.438009 34 1 0 0.883797 7.976152 5.342367 35 1 0 -2.247597 8.940682 4.114302 36 1 0 -2.738607 7.099999 8.970170 37 1 0 -0.983346 6.870294 10.480069 38 1 0 0.701974 5.856555 11.966865 39 1 0 3.172402 4.956727 8.560380 40 1 0 1.461711 5.952118 7.064899 41 1 0 1.964092 8.734176 2.460250 42 1 0 0.507700 10.988513 -0.889985 43 1 0 -1.569454 11.556184 0.430751 44 1 0 -0.968712 11.062317 4.851979 45 1 0 -0.299204 10.072561 6.164124 46 1 0 -0.480894 6.483537 3.640658 47 1 0 -2.257138 6.472964 3.592362 48 1 0 -1.339862 7.401346 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876313 0.000000 3 F 8.733048 5.428600 0.000000 4 O 4.630252 4.240517 4.789895 0.000000 5 N 5.402624 3.892664 5.497203 2.810640 0.000000 6 N 5.873951 5.190202 6.102731 3.050004 1.348857 7 N 7.592643 5.337451 5.332953 4.367317 2.190175 8 N 2.554329 5.226893 7.409150 2.743293 4.323689 9 N 9.347558 12.624365 13.066378 8.946687 10.038223 10 C 7.160600 5.850444 5.962848 3.965367 2.078519 11 C 6.566311 4.031935 4.998053 3.704675 1.346617 12 C 4.052642 3.011240 5.787041 2.423316 1.439971 13 C 4.016564 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901580 2.439510 3.829681 15 C 3.745300 3.807808 5.654884 2.936641 5.020582 16 C 1.737580 4.194405 7.176416 2.928044 4.234379 17 C 1.716066 6.288838 9.528506 4.955538 5.850737 18 C 2.542776 6.302967 8.769448 4.044553 5.262196 19 C 8.187575 11.508573 12.173122 7.912798 9.039718 20 C 3.981365 7.578752 9.445942 4.705142 5.949937 21 C 4.703011 8.659503 10.782493 6.017750 6.920561 22 C 6.077384 9.882377 11.564394 6.897502 7.821473 23 C 6.762400 10.152220 11.145254 6.701485 7.876090 24 C 6.290489 9.251951 9.856551 5.552316 7.035972 25 C 4.973135 7.936505 8.936843 4.422028 6.025525 26 C 5.250407 2.378007 3.626311 2.353176 2.973480 27 C 6.422948 3.628575 2.350430 2.641042 3.578218 28 C 7.600879 4.085240 1.343368 4.027731 4.584563 29 C 7.841011 3.621155 2.353497 4.939728 5.067485 30 C 6.915761 2.347666 3.612191 4.791646 4.657717 31 C 5.583098 1.357314 4.071554 3.680218 3.650594 32 H 7.942125 6.924688 6.600361 4.689058 3.120255 33 H 6.760046 3.424441 4.751303 4.184286 2.135287 34 H 4.108081 4.774543 5.743735 0.976449 3.174341 35 H 2.853262 2.260427 6.240756 3.359222 4.115758 36 H 2.453349 7.199913 10.607934 6.017334 6.769684 37 H 4.429221 8.663765 11.308062 6.518863 7.163504 38 H 6.780964 10.743017 12.603875 7.916831 8.661679 39 H 7.116277 9.699085 9.699569 5.747086 7.376950 40 H 4.908822 7.322819 7.945541 3.584585 5.552024 41 H 6.564431 4.515917 2.595127 2.240546 3.681891 42 H 8.880130 4.510113 2.595046 5.983955 6.030369 43 H 7.353749 2.558719 4.512693 5.761683 5.398408 44 H 4.128053 2.311027 6.100182 3.362675 2.074789 45 H 3.458523 3.834243 6.737501 2.732535 2.040991 46 H 4.225575 4.648897 5.545412 2.588090 5.124800 47 H 3.521826 4.385688 6.632686 3.925127 5.936079 48 H 4.644702 3.483511 4.930924 3.323392 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375362 6.341137 0.000000 9 N 9.019437 11.061543 7.619272 0.000000 10 C 1.321260 1.358072 5.647903 9.746180 0.000000 11 C 2.204717 1.319584 5.592612 11.178444 2.084132 12 C 2.423553 3.593246 3.340196 9.959935 3.460160 13 C 3.273619 4.331230 2.941165 9.944818 4.230188 14 C 4.587164 5.834326 2.469414 10.024800 5.678486 15 C 5.694833 6.820097 3.160430 10.332947 6.692418 16 C 4.670918 6.373354 1.303110 8.881513 5.928010 17 C 5.933947 7.965167 2.304645 7.761420 7.254148 18 C 5.140741 7.267120 1.375899 6.858050 6.437788 19 C 8.085544 10.192706 6.473620 1.162818 8.901603 20 C 5.499938 7.730936 2.454549 5.391183 6.706129 21 C 6.380870 8.643395 3.723888 4.831690 7.550386 22 C 7.094437 9.343243 4.867315 3.508665 8.145972 23 C 7.033815 9.216211 5.076317 2.592560 7.976343 24 C 6.240079 8.360847 4.238349 3.511625 7.175094 25 C 5.423047 7.579021 2.857528 4.834713 6.499650 26 C 3.993686 4.247016 4.401534 11.272725 4.574382 27 C 4.331002 4.251178 5.169163 11.432372 4.625706 28 C 5.405811 4.795040 6.524592 12.744363 5.455665 29 C 6.107722 5.300749 7.194159 13.836081 6.161887 30 C 5.873915 5.293137 6.667718 13.713279 6.122789 31 C 4.886869 4.789401 5.334116 12.496525 5.381604 32 H 2.099530 2.149402 6.262753 9.416434 1.081321 33 H 3.232165 2.148167 6.087734 12.132065 3.144527 34 H 3.170849 4.892411 1.907554 8.095985 4.262599 35 H 5.080704 6.104595 3.318465 10.928646 6.122773 36 H 6.794628 8.857537 3.347899 7.720115 8.104361 37 H 6.739603 8.973694 4.064447 5.637740 7.944494 38 H 7.913287 10.150574 5.828676 3.485938 8.936264 39 H 6.520278 8.504377 4.881304 3.491962 7.321255 40 H 5.048290 7.074809 2.508211 5.652096 6.090937 41 H 4.104039 4.282641 4.916498 10.620900 4.393513 42 H 7.047730 6.010618 8.270984 14.835605 6.974899 43 H 6.678210 5.999567 7.427547 14.627649 6.913167 44 H 3.256401 3.979089 4.063095 10.900290 4.124873 45 H 2.506530 4.195760 2.736965 9.142529 3.746151 46 H 5.570235 6.812840 2.964507 9.588499 6.541280 47 H 6.602706 7.828140 3.475378 10.541082 7.667525 48 H 6.034203 6.809735 4.161723 11.278801 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312135 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803916 3.914667 2.552179 1.532915 0.000000 16 C 5.405358 2.952300 2.506308 1.501619 2.481513 17 C 7.150887 4.730090 4.783750 3.914677 4.694590 18 C 6.590864 4.327566 4.230882 3.663404 4.349266 19 C 10.221011 8.882969 8.861726 8.894290 9.233794 20 C 7.277392 5.294032 5.231030 4.918119 5.468132 21 C 8.253112 6.317519 6.466842 6.131351 6.768046 22 C 9.116555 7.394226 7.528693 7.325894 7.875909 23 C 9.111736 7.595102 7.563946 7.518566 7.907938 24 C 8.235283 6.768332 6.540719 6.572193 6.834912 25 C 7.275245 5.577287 5.290907 5.211967 5.527401 26 C 3.188176 2.501648 1.520204 2.534988 3.004009 27 C 3.525726 3.553687 2.528182 3.633131 3.692251 28 C 4.165970 4.686673 3.803838 4.786862 4.705518 29 C 4.505573 5.043330 4.345421 5.136836 5.146978 30 C 4.240315 4.364080 3.843954 4.426714 4.675318 31 C 3.591790 3.091886 2.557151 3.118659 3.631001 32 H 3.127990 4.446416 5.156199 6.579649 7.535393 33 H 1.080788 2.853931 3.505573 4.809978 5.814144 34 H 4.282797 2.642694 1.921562 2.497052 3.079455 35 H 4.889798 2.751741 2.170915 1.093524 2.159505 36 H 8.072163 5.684340 5.842794 4.953398 5.700143 37 H 8.499236 6.460299 6.755594 6.299392 7.056410 38 H 9.950475 8.249561 8.489066 8.260851 8.862815 39 H 8.485688 7.238742 6.889359 7.048739 7.169130 40 H 6.736972 5.109272 4.582956 4.582312 4.738370 41 H 3.799895 3.793033 2.719514 3.876425 3.841878 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920561 5.047144 4.693797 5.099733 5.388937 44 H 2.746483 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955934 4.204275 2.765978 2.164267 1.092165 47 H 6.773952 4.715866 3.508201 2.174453 1.093202 48 H 5.768584 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033789 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429743 2.798631 24 C 5.530533 4.941941 3.759462 2.452933 2.423830 25 C 4.146678 3.759620 2.481339 3.719539 1.402237 26 C 3.850713 6.218078 5.720987 10.219637 6.713636 27 C 4.871668 7.220420 6.527386 10.446380 7.324445 28 C 6.132547 8.521002 7.886758 11.780870 8.709600 29 C 6.577331 8.975921 8.529581 12.832523 9.505160 30 C 5.863231 8.196117 7.934669 12.657109 9.049310 31 C 4.511314 6.823769 6.573834 11.418093 7.715333 32 H 6.709681 7.846619 6.941170 8.667675 6.993573 33 H 5.682926 7.575812 7.146218 11.145552 7.982346 34 H 2.442891 4.162614 3.138759 7.033588 3.729522 35 H 2.120641 4.268976 4.331012 9.784606 5.693751 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824595 2.748476 2.727339 4.585741 2.161954 38 H 6.864055 5.080810 4.649780 2.670264 3.409433 39 H 6.173895 5.881866 4.631216 2.672937 3.409226 40 H 3.761994 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120239 6.251180 9.678277 6.859639 42 H 7.645710 10.047733 9.610019 13.848983 10.578390 43 H 6.506570 8.755401 8.635981 13.553265 9.826390 44 H 3.375474 5.095149 4.964203 9.808030 6.071048 45 H 2.547179 3.860281 3.476801 8.050796 4.410023 46 H 2.756530 4.804557 4.176137 8.526368 5.058093 47 H 2.705174 4.535844 4.423700 9.433430 5.598727 48 H 3.435112 5.728538 5.400639 10.196873 6.507675 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428462 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974565 9.008738 8.963625 7.864572 6.662477 27 C 8.640948 9.537847 9.292105 8.082243 7.010789 28 C 10.027325 10.922804 10.652760 9.422821 8.377761 29 C 10.787116 11.783687 11.641017 10.465433 9.337208 30 C 10.268328 11.367646 11.388506 10.305495 9.085036 31 C 8.911247 10.036676 10.119141 9.086597 7.831768 32 H 7.742218 8.164415 7.888671 7.145762 6.668377 33 H 8.991494 9.939585 9.986761 9.087217 8.046032 34 H 5.048914 5.935818 5.782127 4.674049 3.489229 35 H 6.796925 8.063654 8.385673 7.525537 6.151840 36 H 2.940212 4.261086 5.278052 5.286842 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876190 3.410112 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192450 8.973113 8.595517 7.334655 6.366737 42 H 11.866051 12.850358 12.678665 11.483592 10.378625 43 H 10.999375 12.151554 12.255782 11.218366 9.964483 44 H 7.016474 8.170926 8.492101 7.731323 6.503119 45 H 5.328555 6.429560 6.742491 6.043619 4.859905 46 H 6.422601 7.400980 7.263575 6.095629 4.868597 47 H 6.813660 7.961508 8.092927 7.108695 5.797745 48 H 7.822456 8.914990 8.895388 7.770276 6.493757 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383038 2.728208 2.397161 1.386296 32 H 5.547454 5.460635 6.260299 7.057598 7.125586 33 H 3.000163 3.427925 3.797841 3.820750 3.430399 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758779 4.045720 5.007424 5.058568 4.098276 36 H 7.272185 8.295804 9.591880 10.016890 9.192560 37 H 8.274263 9.082172 10.454838 11.099897 10.456302 38 H 9.984004 10.556223 11.941821 12.773664 12.313378 39 H 8.093603 8.125631 9.411448 10.547159 10.529598 40 H 5.852831 6.089156 7.434671 8.441326 8.278025 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724068 3.956232 4.883202 4.933519 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330106 3.688417 4.793545 5.499664 5.265414 47 H 4.012441 4.753059 5.687580 6.012121 5.443941 48 H 2.666549 3.209198 3.973679 4.293690 3.897985 31 32 33 34 35 31 C 0.000000 32 H 6.421700 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888536 4.860063 0.000000 35 H 2.817955 7.099216 4.752652 3.499155 0.000000 36 H 7.822145 8.645535 8.506099 5.201001 5.216192 37 H 9.076261 8.204494 9.175981 5.577197 6.812329 38 H 10.968142 8.909810 10.780423 6.957710 8.937256 39 H 9.388501 7.201507 9.357880 4.970941 8.063243 40 H 7.082242 6.331624 7.461529 2.719893 5.603258 41 H 3.370755 5.081267 3.987893 3.169895 4.529553 42 H 3.392128 7.823607 4.583124 6.932386 6.068621 43 H 2.137027 7.935710 3.984634 6.554314 4.568290 44 H 2.780793 5.160712 2.713976 3.632724 2.584773 45 H 4.089255 4.593530 3.805505 2.543562 3.046170 46 H 4.263642 7.273945 6.122475 2.643122 3.063190 47 H 4.440393 8.506652 6.753647 3.897122 2.522329 48 H 3.087821 7.768081 5.614741 3.740208 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300918 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195423 8.745223 10.012460 7.276037 5.403242 42 H 11.085202 12.184460 13.844613 11.523562 9.463381 43 H 9.702895 11.103597 13.066257 11.494734 9.198121 44 H 5.982641 7.017739 8.972890 8.257075 6.076027 45 H 4.760327 5.417559 7.242159 6.630675 4.570588 46 H 5.820738 6.868739 8.433149 6.315171 3.972599 47 H 5.435604 7.015762 8.903291 7.513992 5.114648 48 H 6.733546 8.114914 9.912825 8.025292 5.639148 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443191 5.929198 4.489104 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526570 6.465203 6.100837 4.761353 4.391125 47 H 4.920726 6.937287 6.025597 4.930399 4.837826 48 H 3.563345 5.200211 4.599525 4.427168 4.739128 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738942 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921740870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378001062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000023 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3500 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000003061 -0.000002128 2 9 -0.000000224 -0.000001469 -0.000001031 3 9 0.000002475 0.000002865 0.000001447 4 8 0.000000707 0.000000874 0.000000348 5 7 -0.000001724 0.000000697 0.000001025 6 7 -0.000002344 0.000001222 0.000001578 7 7 -0.000002741 0.000002324 0.000002169 8 7 0.000000332 -0.000000921 -0.000000743 9 7 -0.000000289 0.000001548 0.000001254 10 6 -0.000002832 0.000002201 0.000002244 11 6 -0.000002239 0.000001287 0.000001411 12 6 -0.000001363 -0.000000304 0.000000163 13 6 0.000000167 -0.000000145 -0.000000101 14 6 0.000000817 -0.000001215 -0.000001040 15 6 0.000002396 -0.000001008 -0.000001299 16 6 0.000000373 -0.000001615 -0.000001265 17 6 -0.000000534 -0.000002731 -0.000001782 18 6 -0.000000125 -0.000001469 -0.000001001 19 6 -0.000000369 0.000001118 0.000000761 20 6 -0.000000225 -0.000000840 -0.000000498 21 6 -0.000001011 -0.000001300 -0.000000697 22 6 -0.000001066 -0.000000680 -0.000000234 23 6 -0.000000219 0.000000380 0.000000391 24 6 0.000000581 0.000000858 0.000000523 25 6 0.000000545 0.000000264 0.000000029 26 6 0.000000499 0.000000435 0.000000124 27 6 0.000001484 0.000001377 0.000000666 28 6 0.000001756 0.000001877 0.000000702 29 6 0.000001281 0.000001185 0.000000530 30 6 0.000000778 -0.000000038 -0.000000069 31 6 0.000000296 -0.000000221 -0.000000539 32 1 -0.000002973 0.000002936 0.000002857 33 1 -0.000002061 0.000000869 0.000001161 34 1 0.000000479 0.000000464 0.000000274 35 1 0.000000504 -0.000001892 -0.000001454 36 1 -0.000000914 -0.000003300 -0.000002139 37 1 -0.000001611 -0.000002155 -0.000001146 38 1 -0.000001671 -0.000001040 -0.000000332 39 1 0.000001129 0.000001747 0.000000955 40 1 0.000001201 0.000000617 0.000000125 41 1 0.000001685 0.000001922 0.000001053 42 1 0.000001758 0.000001445 0.000000634 43 1 0.000000548 -0.000000597 -0.000000485 44 1 -0.000001741 -0.000001005 -0.000000244 45 1 -0.000001706 -0.000000659 -0.000000053 46 1 0.000002812 -0.000000316 -0.000000908 47 1 0.000002849 -0.000001773 -0.000001982 48 1 0.000002776 -0.000000757 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000049 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= -3.37D-11 DEPred=-5.87D-12 R= 5.73D+00 Trust test= 5.73D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.82122988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425121D-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 3.28355 -0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 -0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96288 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 -0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08925 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 -0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 0.00000 0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57857 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69441 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74527 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13510 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00000 0.00000 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08993 D39 -1.02859 -0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33741 0.00000 0.00000 0.00002 0.00002 2.33744 D64 -0.80358 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81264 0.00000 0.00000 0.00002 0.00002 -1.81261 D66 1.32955 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27502 0.00000 0.00000 0.00002 0.00002 0.27504 D68 -2.86597 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85405 D74 -0.28637 0.00000 0.00000 -0.00000 -0.00000 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00000 -0.00000 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.761085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996305 7.972874 6.691880 2 9 0 -2.042496 10.785560 2.824377 3 9 0 2.437552 9.519136 0.032417 4 8 0 1.047521 8.397414 4.476812 5 7 0 1.088619 11.135370 5.110540 6 7 0 2.078652 10.843438 5.978887 7 7 0 2.756059 12.416616 4.498230 8 7 0 -0.525811 7.362374 6.471547 9 7 0 3.815706 4.289784 11.927162 10 6 0 3.051733 11.639089 5.571723 11 6 0 1.512236 12.064736 4.232926 12 6 0 -0.149020 10.399691 5.133799 13 6 0 -0.089734 9.166101 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367158 7.088611 3.437479 16 6 0 -1.515319 7.866021 5.789411 17 6 0 -2.201025 7.294462 8.052825 18 6 0 -0.885719 7.039707 7.759744 19 6 0 3.020134 4.760559 11.221768 20 6 0 0.115651 6.462881 8.663407 21 6 0 -0.086660 6.433754 10.050953 22 6 0 0.860678 5.874089 10.893470 23 6 0 2.039616 5.337503 10.355808 24 6 0 2.257466 5.370849 8.971709 25 6 0 1.301102 5.929656 8.137435 26 6 0 0.045827 9.650212 2.755027 27 6 0 1.187288 9.343376 2.014958 28 6 0 1.327447 9.829058 0.722527 29 6 0 0.361939 10.624960 0.121479 30 6 0 -0.782142 10.938188 0.849599 31 6 0 -0.919447 10.450146 2.139862 32 1 0 4.009172 11.663273 6.073700 33 1 0 0.888004 12.447579 3.438024 34 1 0 0.883795 7.976141 5.342361 35 1 0 -2.247598 8.940688 4.114307 36 1 0 -2.738621 7.099955 8.970154 37 1 0 -0.983364 6.870275 10.480063 38 1 0 0.701960 5.856555 11.966867 39 1 0 3.172419 4.956765 8.560395 40 1 0 1.461723 5.952136 7.064906 41 1 0 1.964085 8.734166 2.460242 42 1 0 0.507699 10.988532 -0.889977 43 1 0 -1.569448 11.556208 0.430766 44 1 0 -0.968701 11.062310 4.851994 45 1 0 -0.299186 10.072547 6.164129 46 1 0 -0.480910 6.483537 3.640644 47 1 0 -2.257155 6.472973 3.592355 48 1 0 -1.339878 7.401357 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876324 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630258 4.240518 4.789895 0.000000 5 N 5.402650 3.892659 5.497197 2.810642 0.000000 6 N 5.873984 5.190197 6.102712 3.050000 1.348857 7 N 7.592669 5.337439 5.332947 4.367327 2.190175 8 N 2.554329 5.226891 7.409153 2.743292 4.323682 9 N 9.347557 12.624355 13.066384 8.946686 10.038196 10 C 7.160632 5.850435 5.962830 3.965370 2.078518 11 C 6.566333 4.031925 4.998056 3.704685 1.346617 12 C 4.052665 3.011242 5.787040 2.423315 1.439971 13 C 4.016573 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901581 2.439509 3.829681 15 C 3.745286 3.807809 5.654885 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234384 17 C 1.716066 6.288845 9.528511 4.955545 5.850758 18 C 2.542776 6.302968 8.769452 4.044556 5.262200 19 C 8.187575 11.508564 12.173128 7.912797 9.039694 20 C 3.981365 7.578749 9.445947 4.705144 5.949932 21 C 4.703010 8.659499 10.782500 6.017756 6.920561 22 C 6.077383 9.882370 11.564402 6.897506 7.821465 23 C 6.762400 10.152213 11.145260 6.701485 7.876071 24 C 6.290490 9.251944 9.856555 5.552312 7.035946 25 C 4.973135 7.936501 8.936846 4.422024 6.025504 26 C 5.250414 2.378007 3.626312 2.353176 2.973476 27 C 6.422953 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939727 5.067476 30 C 6.915769 2.347666 3.612191 4.791646 4.657709 31 C 5.583107 1.357314 4.071554 3.680218 3.650588 32 H 7.942160 6.924678 6.600335 4.689058 3.120254 33 H 6.760061 3.424427 4.751320 4.184300 2.135286 34 H 4.108088 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199921 10.607939 6.017342 6.769710 37 H 4.429220 8.663761 11.308070 6.518871 7.163514 38 H 6.780963 10.743010 12.603884 7.916837 8.661675 39 H 7.116278 9.699077 9.699571 5.747078 7.376915 40 H 4.908823 7.322815 7.945542 3.584575 5.551996 41 H 6.564434 4.515917 2.595127 2.240546 3.681889 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398399 44 H 4.128071 2.311030 6.100186 3.362675 2.074789 45 H 3.458554 3.834249 6.737499 2.732532 2.040992 46 H 4.225562 4.648897 5.545412 2.588089 5.124800 47 H 3.521804 4.385690 6.632688 3.925126 5.936079 48 H 4.644690 3.483510 4.930927 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375357 6.341136 0.000000 9 N 9.019408 11.061523 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746156 0.000000 11 C 2.204717 1.319584 5.592608 11.178422 2.084132 12 C 2.423553 3.593246 3.340185 9.959910 3.460160 13 C 3.273615 4.331232 2.941161 9.944812 4.230186 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160440 10.332968 6.692418 16 C 4.670926 6.373361 1.303110 8.881514 5.928018 17 C 5.933977 7.965191 2.304645 7.761420 7.254179 18 C 5.140751 7.267129 1.375900 6.858050 6.437801 19 C 8.085518 10.192689 6.473621 1.162818 8.901583 20 C 5.499937 7.730939 2.454549 5.391183 6.706133 21 C 6.380879 8.643403 3.723888 4.831690 7.550399 22 C 7.094436 9.343245 4.867315 3.508665 8.145977 23 C 7.033796 9.216200 5.076318 2.592560 7.976329 24 C 6.240048 8.360828 4.238350 3.511626 7.175068 25 C 5.423022 7.579008 2.857529 4.834713 6.499632 26 C 3.993676 4.247011 4.401534 11.272721 4.574373 27 C 4.330988 4.251175 5.169165 11.432373 4.625693 28 C 5.405793 4.795031 6.524594 12.744365 5.455647 29 C 6.107706 5.300735 7.194160 13.836080 6.161867 30 C 5.873902 5.293121 6.667717 13.713275 6.122771 31 C 4.886859 4.789389 5.334115 12.496519 5.381592 32 H 2.099530 2.149402 6.262754 9.416410 1.081321 33 H 3.232166 2.148167 6.087729 12.132045 3.144527 34 H 3.170843 4.892417 1.907554 8.095983 4.262599 35 H 5.080704 6.104592 3.318464 10.928645 6.122772 36 H 6.794665 8.857567 3.347899 7.720114 8.104399 37 H 6.739626 8.973712 4.064446 5.637740 7.944520 38 H 7.913292 10.150579 5.828675 3.485938 8.936274 39 H 6.520232 8.504347 4.881305 3.491963 7.321214 40 H 5.048254 7.074788 2.508214 5.652096 6.090908 41 H 4.104025 4.282646 4.916499 10.620904 4.393503 42 H 7.047712 6.010601 8.270985 14.835605 6.974877 43 H 6.678198 5.999548 7.427547 14.627642 6.913148 44 H 3.256402 3.979086 4.063081 10.900260 4.124872 45 H 2.506532 4.195760 2.736951 9.142496 3.746152 46 H 5.570232 6.812844 2.964520 9.588527 6.541281 47 H 6.602706 7.828142 3.475389 10.541108 7.667525 48 H 6.034198 6.809735 4.161732 11.278822 6.882257 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312138 1.554537 0.000000 14 C 4.744558 2.547679 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150905 4.730104 4.783757 3.914677 4.694585 18 C 6.590869 4.327564 4.230884 3.663405 4.349270 19 C 10.220992 8.882945 8.861720 8.894292 9.233813 20 C 7.277389 5.294021 5.231028 4.918121 5.468143 21 C 8.253113 6.317512 6.466842 6.131351 6.768054 22 C 9.116550 7.394213 7.528691 7.325895 7.875921 23 C 9.111722 7.595081 7.563941 7.518568 7.907956 24 C 8.235263 6.768307 6.540712 6.572197 6.834933 25 C 7.275230 5.577266 5.290900 5.211971 5.527420 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525730 3.553687 2.528182 3.633132 3.692252 28 C 4.165970 4.686673 3.803839 4.786864 4.705519 29 C 4.505567 5.043330 4.345421 5.136837 5.146980 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591782 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156196 6.579649 7.535392 33 H 1.080788 2.853930 3.505579 4.809977 5.814147 34 H 4.282802 2.642688 1.921561 2.497053 3.079460 35 H 4.889794 2.751741 2.170915 1.093524 2.159505 36 H 8.072185 5.684357 5.842801 4.953398 5.700135 37 H 8.499245 6.460298 6.755597 6.299391 7.056413 38 H 9.950473 8.249550 8.489066 8.260851 8.862825 39 H 8.485661 7.238712 6.889350 7.048743 7.169156 40 H 6.736953 5.109247 4.582948 4.582317 4.738393 41 H 3.799904 3.793032 2.719514 3.876425 3.841878 42 H 5.330239 6.088012 5.429666 6.191297 6.119751 43 H 4.920548 5.047144 4.693797 5.099735 5.388939 44 H 2.746479 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180797 46 H 5.955939 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612364 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971983 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429743 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218084 5.720989 10.219634 6.713637 27 C 4.871669 7.220425 6.527390 10.446381 7.324448 28 C 6.132549 8.521007 7.886762 11.780872 8.709603 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196123 7.934671 12.657105 9.049310 31 C 4.511317 6.823775 6.573835 11.418087 7.715332 32 H 6.709691 7.846654 6.941186 8.667656 6.993580 33 H 5.682927 7.575823 7.146219 11.145534 7.982341 34 H 2.442894 4.162621 3.138763 7.033587 3.729524 35 H 2.120641 4.268976 4.331011 9.784604 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585741 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672937 3.409226 40 H 3.761997 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120244 6.251184 9.678281 6.859643 42 H 7.645712 10.047738 9.610021 13.848983 10.578392 43 H 6.506573 8.755406 8.635982 13.553259 9.826389 44 H 3.375472 5.095156 4.964195 9.808001 6.071032 45 H 2.547185 3.860300 3.476798 8.050764 4.410007 46 H 2.756531 4.804553 4.176144 8.526394 5.058109 47 H 2.705172 4.535833 4.423704 9.433455 5.598739 48 H 3.435112 5.728533 5.400643 10.196894 6.507685 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963622 7.864569 6.662475 27 C 8.640953 9.537851 9.292107 8.082242 7.010789 28 C 10.027329 10.922809 10.652763 9.422822 8.377762 29 C 10.787118 11.783689 11.641017 10.465433 9.337208 30 C 10.268328 11.367644 11.388503 10.305492 9.085035 31 C 8.911246 10.036673 10.119137 9.086593 7.831765 32 H 7.742238 8.164425 7.888660 7.145735 6.668359 33 H 8.991490 9.939577 9.986747 9.087200 8.046020 34 H 5.048919 5.935821 5.782126 4.674044 3.489224 35 H 6.796922 8.063651 8.385671 7.525537 6.151841 36 H 2.940212 4.261085 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397930 3.876242 3.397318 2.146393 1.084723 41 H 8.192457 8.973120 8.595521 7.334656 6.366737 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999372 12.151550 12.255777 11.218362 9.964481 44 H 7.016460 8.170906 8.492076 7.731296 6.503096 45 H 5.328544 6.429541 6.742462 6.043586 4.859876 46 H 6.422614 7.400998 7.263599 6.095657 4.868622 47 H 6.813668 7.961522 8.092949 7.108722 5.797769 48 H 7.822464 8.915002 8.895406 7.770298 6.493776 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547442 5.460618 6.260276 7.057573 7.125565 33 H 3.000169 3.427939 3.797853 3.820754 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045721 5.007426 5.058570 4.098278 36 H 7.272192 8.295809 9.591886 10.016896 9.192566 37 H 8.274266 9.082178 10.454844 11.099900 10.456302 38 H 9.984005 10.556228 11.941826 12.773665 12.313375 39 H 8.093597 8.125629 9.411447 10.547157 10.529594 40 H 5.852827 6.089154 7.434670 8.441326 8.278024 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956235 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330105 3.688417 4.793545 5.499664 5.265415 47 H 4.012442 4.753060 5.687582 6.012124 5.443943 48 H 2.666549 3.209199 3.973682 4.293692 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421686 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888535 4.860069 0.000000 35 H 2.817956 7.099215 4.752646 3.499155 0.000000 36 H 7.822153 8.645579 8.506113 5.201008 5.216192 37 H 9.076261 8.204528 9.175982 5.577204 6.812324 38 H 10.968139 8.909828 10.780416 6.957715 8.937252 39 H 9.388495 7.201461 9.357859 4.970933 8.063245 40 H 7.082240 6.331592 7.461514 2.719882 5.603261 41 H 3.370755 5.081253 3.987912 3.169896 4.529553 42 H 3.392128 7.823579 4.583127 6.932386 6.068623 43 H 2.137026 7.935690 3.984623 6.554314 4.568293 44 H 2.780797 5.160711 2.713970 3.632718 2.584770 45 H 4.089258 4.593532 3.805502 2.543553 3.046175 46 H 4.263643 7.273944 6.122482 2.643128 3.063190 47 H 4.440394 8.506652 6.753648 3.897127 2.522329 48 H 3.087822 7.768076 5.614744 3.740213 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752931 4.299387 4.961411 2.480672 0.000000 41 H 8.195429 8.745232 10.012469 7.276035 5.403238 42 H 11.085207 12.184462 13.844615 11.523561 9.463382 43 H 9.702902 11.103595 13.066253 11.494729 9.198120 44 H 5.982652 7.017730 8.972871 8.257044 6.076003 45 H 4.760349 5.417558 7.242144 6.630637 4.570556 46 H 5.820731 6.868746 8.433165 6.315203 3.972629 47 H 5.435590 7.015762 8.903302 7.514025 5.114678 48 H 6.733538 8.114916 9.912835 8.025318 5.639171 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443193 5.929202 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526568 6.465203 6.100838 4.761352 4.391126 47 H 4.920726 6.937290 6.025600 4.930397 4.837829 48 H 3.563346 5.200213 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921323941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377584169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000024 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2253 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1473. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000265 -0.000003034 -0.000002091 2 9 -0.000000373 -0.000001437 -0.000000900 3 9 0.000002369 0.000002911 0.000001485 4 8 0.000000689 0.000000746 0.000000454 5 7 -0.000002221 0.000000763 0.000000935 6 7 -0.000002175 0.000001479 0.000001490 7 7 -0.000002700 0.000002132 0.000002299 8 7 0.000000398 -0.000000944 -0.000000830 9 7 -0.000000385 0.000001617 0.000001152 10 6 -0.000002525 0.000002290 0.000002331 11 6 -0.000002178 0.000001183 0.000001489 12 6 -0.000001335 -0.000000391 0.000000030 13 6 0.000000249 -0.000000063 -0.000000167 14 6 0.000000837 -0.000001216 -0.000001103 15 6 0.000002412 -0.000000991 -0.000001338 16 6 0.000000313 -0.000001611 -0.000001242 17 6 -0.000000561 -0.000002565 -0.000001771 18 6 -0.000000141 -0.000001536 -0.000001051 19 6 -0.000000148 0.000000936 0.000000983 20 6 -0.000000177 -0.000000847 -0.000000605 21 6 -0.000001015 -0.000001303 -0.000000675 22 6 -0.000001076 -0.000000657 -0.000000219 23 6 -0.000000309 0.000000442 0.000000309 24 6 0.000000504 0.000000905 0.000000425 25 6 0.000000608 0.000000249 0.000000035 26 6 0.000000867 0.000000221 -0.000000039 27 6 0.000001258 0.000001482 0.000000715 28 6 0.000001777 0.000001715 0.000001065 29 6 0.000001594 0.000001090 0.000000351 30 6 0.000000673 0.000000076 -0.000000230 31 6 0.000000442 -0.000000508 -0.000000130 32 1 -0.000003011 0.000002974 0.000002861 33 1 -0.000002078 0.000000889 0.000001142 34 1 0.000000577 0.000000497 0.000000172 35 1 0.000000427 -0.000001891 -0.000001464 36 1 -0.000000909 -0.000003301 -0.000002131 37 1 -0.000001635 -0.000002133 -0.000001115 38 1 -0.000001663 -0.000001042 -0.000000308 39 1 0.000001136 0.000001714 0.000000967 40 1 0.000001182 0.000000604 0.000000150 41 1 0.000001551 0.000002066 0.000000983 42 1 0.000001734 0.000001482 0.000000572 43 1 0.000000399 -0.000000506 -0.000000552 44 1 -0.000001801 -0.000000918 -0.000000277 45 1 -0.000001740 -0.000000695 -0.000000049 46 1 0.000002793 -0.000000302 -0.000000918 47 1 0.000002844 -0.000001788 -0.000001981 48 1 0.000002789 -0.000000784 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001411 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 0.000000057 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= 8.64D-11 DEPred=-6.76D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.44029643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 -0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 0.00000 0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96287 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 -0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 -0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 -0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57857 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69442 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74528 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13510 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00001 -0.00001 3.03615 D34 -1.12217 0.00000 0.00000 -0.00001 -0.00001 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00001 -0.00001 0.97662 D38 3.08993 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 -0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 0.00000 0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03371 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33744 -0.00000 0.00000 -0.00003 -0.00003 2.33740 D64 -0.80357 -0.00000 0.00000 -0.00003 -0.00003 -0.80359 D65 -1.81261 -0.00000 0.00000 -0.00003 -0.00003 -1.81265 D66 1.32957 -0.00000 0.00000 -0.00003 -0.00003 1.32954 D67 0.27504 -0.00000 0.00000 -0.00003 -0.00003 0.27501 D68 -2.86596 -0.00000 0.00000 -0.00003 -0.00003 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 -0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00001 0.00001 -0.28636 D75 -0.30138 -0.00000 0.00000 0.00001 0.00001 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D117 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.268229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996289 7.972921 6.691896 2 9 0 -2.042505 10.785541 2.824360 3 9 0 2.437564 9.519136 0.032425 4 8 0 1.047526 8.397433 4.476823 5 7 0 1.088601 11.135390 5.110542 6 7 0 2.078622 10.843474 5.978908 7 7 0 2.756047 12.416629 4.498237 8 7 0 -0.525809 7.362372 6.471546 9 7 0 3.815697 4.289726 11.927138 10 6 0 3.051707 11.639120 5.571748 11 6 0 1.512229 12.064742 4.232919 12 6 0 -0.149035 10.399705 5.133791 13 6 0 -0.089734 9.166109 4.189699 14 6 0 -1.387736 8.311800 4.361174 15 6 0 -1.367139 7.088603 3.437489 16 6 0 -1.515314 7.866030 5.789415 17 6 0 -2.201009 7.294508 8.052840 18 6 0 -0.885711 7.039723 7.759750 19 6 0 3.020127 4.760514 11.221749 20 6 0 0.115655 6.462883 8.663407 21 6 0 -0.086645 6.433764 10.050955 22 6 0 0.860690 5.874084 10.893466 23 6 0 2.039613 5.337475 10.355795 24 6 0 2.257452 5.370812 8.971695 25 6 0 1.301092 5.929634 8.137427 26 6 0 0.045828 9.650211 2.755025 27 6 0 1.187294 9.343379 2.014963 28 6 0 1.327454 9.829053 0.722529 29 6 0 0.361942 10.624943 0.121472 30 6 0 -0.782146 10.938166 0.849585 31 6 0 -0.919451 10.450132 2.139852 32 1 0 4.009138 11.663315 6.073740 33 1 0 0.888009 12.447572 3.438002 34 1 0 0.883797 7.976155 5.342369 35 1 0 -2.247596 8.940678 4.114300 36 1 0 -2.738601 7.100019 8.970177 37 1 0 -0.983338 6.870303 10.480071 38 1 0 0.701980 5.856556 11.966864 39 1 0 3.172394 4.956710 8.560375 40 1 0 1.461705 5.952109 7.064896 41 1 0 1.964096 8.734180 2.460255 42 1 0 0.507702 10.988508 -0.889987 43 1 0 -1.569455 11.556175 0.430745 44 1 0 -0.968717 11.062318 4.851974 45 1 0 -0.299210 10.072566 6.164122 46 1 0 -0.480888 6.483537 3.640664 47 1 0 -2.257132 6.472960 3.592365 48 1 0 -1.339855 7.401341 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876308 0.000000 3 F 8.733047 5.428600 0.000000 4 O 4.630249 4.240517 4.789895 0.000000 5 N 5.402612 3.892665 5.497204 2.810639 0.000000 6 N 5.873938 5.190204 6.102735 3.050006 1.348857 7 N 7.592632 5.337454 5.332952 4.367315 2.190175 8 N 2.554329 5.226894 7.409150 2.743293 4.323693 9 N 9.347558 12.624370 13.066376 8.946688 10.038234 10 C 7.160587 5.850447 5.962851 3.965367 2.078519 11 C 6.566301 4.031938 4.998050 3.704672 1.346617 12 C 4.052632 3.011240 5.787040 2.423316 1.439971 13 C 4.016560 2.880976 4.877991 1.402378 2.472750 14 C 2.852113 2.984949 5.901581 2.439510 3.829681 15 C 3.745306 3.807808 5.654885 2.936641 5.020582 16 C 1.737580 4.194404 7.176416 2.928043 4.234378 17 C 1.716066 6.288835 9.528505 4.955535 5.850729 18 C 2.542776 6.302967 8.769447 4.044551 5.262195 19 C 8.187576 11.508577 12.173120 7.912798 9.039729 20 C 3.981365 7.578753 9.445941 4.705142 5.949940 21 C 4.703011 8.659505 10.782490 6.017748 6.920561 22 C 6.077384 9.882380 11.564391 6.897500 7.821476 23 C 6.762400 10.152224 11.145252 6.701485 7.876099 24 C 6.290489 9.251954 9.856550 5.552318 7.035984 25 C 4.973134 7.936507 8.936842 4.422030 6.025535 26 C 5.250404 2.378007 3.626311 2.353176 2.973481 27 C 6.422946 3.628575 2.350430 2.641042 3.578219 28 C 7.600877 4.085240 1.343368 4.027731 4.584564 29 C 7.841009 3.621155 2.353497 4.939728 5.067486 30 C 6.915758 2.347666 3.612191 4.791646 4.657719 31 C 5.583095 1.357314 4.071554 3.680218 3.650596 32 H 7.942112 6.924690 6.600365 4.689059 3.120255 33 H 6.760037 3.424444 4.751296 4.184282 2.135286 34 H 4.108078 4.774543 5.743734 0.976449 3.174343 35 H 2.853262 2.260426 6.240757 3.359222 4.115759 36 H 2.453349 7.199909 10.607932 6.017331 6.769673 37 H 4.429222 8.663766 11.308059 6.518859 7.163501 38 H 6.780965 10.743020 12.603872 7.916829 8.661681 39 H 7.116277 9.699088 9.699569 5.747090 7.376966 40 H 4.908821 7.322821 7.945542 3.584589 5.552037 41 H 6.564429 4.515916 2.595127 2.240546 3.681891 42 H 8.880128 4.510113 2.595046 5.983955 6.030370 43 H 7.353746 2.558719 4.512693 5.761683 5.398409 44 H 4.128043 2.311027 6.100181 3.362675 2.074790 45 H 3.458510 3.834243 6.737501 2.732535 2.040991 46 H 4.225581 4.648897 5.545414 2.588090 5.124800 47 H 3.521837 4.385687 6.632687 3.925127 5.936079 48 H 4.644708 3.483510 4.930925 3.323391 5.219163 6 7 8 9 10 6 N 0.000000 7 N 2.264091 0.000000 8 N 4.375366 6.341139 0.000000 9 N 9.019450 11.061554 7.619272 0.000000 10 C 1.321260 1.358072 5.647906 9.746193 0.000000 11 C 2.204717 1.319584 5.592615 11.178455 2.084132 12 C 2.423553 3.593246 3.340201 9.959945 3.460160 13 C 3.273620 4.331229 2.941166 9.944821 4.230188 14 C 4.587164 5.834325 2.469413 10.024799 5.678486 15 C 5.694834 6.820096 3.160426 10.332939 6.692419 16 C 4.670916 6.373352 1.303110 8.881513 5.928007 17 C 5.933936 7.965158 2.304646 7.761421 7.254137 18 C 5.140738 7.267117 1.375900 6.858050 6.437785 19 C 8.085556 10.192716 6.473620 1.162818 8.901615 20 C 5.499940 7.730938 2.454549 5.391183 6.706131 21 C 6.380868 8.643393 3.723888 4.831690 7.550383 22 C 7.094439 9.343245 4.867315 3.508666 8.145973 23 C 7.033825 9.216219 5.076317 2.592560 7.976352 24 C 6.240094 8.360859 4.238349 3.511626 7.175108 25 C 5.423059 7.579030 2.857527 4.834713 6.499661 26 C 3.993689 4.247016 4.401535 11.272727 4.574384 27 C 4.331006 4.251176 5.169163 11.432372 4.625708 28 C 5.405814 4.795039 6.524592 12.744362 5.455668 29 C 6.107726 5.300751 7.194159 13.836082 6.161891 30 C 5.873918 5.293140 6.667718 13.713282 6.122792 31 C 4.886872 4.789403 5.334116 12.496528 5.381607 32 H 2.099530 2.149402 6.262756 9.416449 1.081321 33 H 3.232165 2.148167 6.087737 12.132075 3.144527 34 H 3.170853 4.892411 1.907554 8.095986 4.262601 35 H 5.080705 6.104596 3.318466 10.928647 6.122774 36 H 6.794614 8.857525 3.347899 7.720116 8.104347 37 H 6.739596 8.973688 4.064448 5.637740 7.944485 38 H 7.913286 10.150573 5.828676 3.485939 8.936262 39 H 6.520299 8.504393 4.881303 3.491962 7.321275 40 H 5.048308 7.074821 2.508210 5.652096 6.090953 41 H 4.104042 4.282638 4.916498 10.620898 4.393514 42 H 7.047733 6.010620 8.270984 14.835606 6.974903 43 H 6.678213 5.999571 7.427548 14.627652 6.913171 44 H 3.256400 3.979089 4.063100 10.900301 4.124873 45 H 2.506529 4.195760 2.736971 9.142541 3.746151 46 H 5.570236 6.812838 2.964501 9.588488 6.541281 47 H 6.602707 7.828140 3.475373 10.541072 7.667525 48 H 6.034204 6.809735 4.161720 11.278792 6.882262 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312133 1.554537 0.000000 14 C 4.744557 2.547678 1.563348 0.000000 15 C 5.803915 3.914667 2.552179 1.532915 0.000000 16 C 5.405356 2.952299 2.506307 1.501619 2.481513 17 C 7.150879 4.730084 4.783747 3.914677 4.694593 18 C 6.590863 4.327566 4.230882 3.663403 4.349264 19 C 10.221020 8.882978 8.861729 8.894289 9.233786 20 C 7.277394 5.294036 5.231031 4.918118 5.468128 21 C 8.253112 6.317521 6.466842 6.131351 6.768043 22 C 9.116558 7.394230 7.528694 7.325893 7.875905 23 C 9.111744 7.595109 7.563948 7.518565 7.907931 24 C 8.235293 6.768342 6.540723 6.572192 6.834903 25 C 7.275253 5.577296 5.290909 5.211966 5.527394 26 C 3.188176 2.501648 1.520204 2.534989 3.004009 27 C 3.525724 3.553687 2.528182 3.633132 3.692252 28 C 4.165968 4.686673 3.803838 4.786863 4.705519 29 C 4.505573 5.043330 4.345421 5.136836 5.146979 30 C 4.240316 4.364080 3.843954 4.426714 4.675318 31 C 3.591791 3.091886 2.557150 3.118659 3.631001 32 H 3.127990 4.446416 5.156200 6.579649 7.535394 33 H 1.080788 2.853931 3.505571 4.809977 5.814142 34 H 4.282797 2.642696 1.921562 2.497050 3.079452 35 H 4.889799 2.751741 2.170915 1.093524 2.159505 36 H 8.072152 5.684332 5.842790 4.953398 5.700147 37 H 8.499233 6.460298 6.755593 6.299393 7.056410 38 H 9.950476 8.249564 8.489067 8.260851 8.862812 39 H 8.485702 7.238754 6.889364 7.048737 7.169120 40 H 6.736983 5.109282 4.582960 4.582310 4.738360 41 H 3.799890 3.793032 2.719514 3.876426 3.841879 42 H 5.330246 6.088012 5.429666 6.191296 6.119749 43 H 4.920564 5.047144 4.693797 5.099732 5.388937 44 H 2.746484 1.091034 2.192448 2.825210 4.236735 45 H 3.313551 1.091400 2.182634 2.745143 4.180794 46 H 5.955933 4.204275 2.765978 2.164268 1.092165 47 H 6.773951 4.715866 3.508201 2.174453 1.093202 48 H 5.768583 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227420 1.371432 0.000000 19 C 7.728177 6.612365 5.695245 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717330 3.033790 2.501063 3.717870 1.402520 22 C 5.971983 4.411435 3.772110 2.451729 2.423824 23 C 6.315294 5.207347 4.265516 1.429744 2.798631 24 C 5.530532 4.941941 3.759462 2.452933 2.423830 25 C 4.146677 3.759621 2.481339 3.719539 1.402237 26 C 3.850713 6.218076 5.720986 10.219639 6.713637 27 C 4.871667 7.220418 6.527385 10.446380 7.324444 28 C 6.132546 8.521000 7.886757 11.780869 8.709599 29 C 6.577330 8.975919 8.529580 12.832523 9.505160 30 C 5.863231 8.196115 7.934668 12.657111 9.049311 31 C 4.511314 6.823767 6.573833 11.418095 7.715334 32 H 6.709678 7.846607 6.941166 8.667688 6.993574 33 H 5.682925 7.575806 7.146217 11.145560 7.982349 34 H 2.442890 4.162611 3.138757 7.033589 3.729521 35 H 2.120641 4.268975 4.331013 9.784607 5.693752 36 H 3.492914 1.080896 2.214039 6.611037 2.940549 37 H 4.824596 2.748477 2.727340 4.585742 2.161954 38 H 6.864055 5.080811 4.649781 2.670264 3.409433 39 H 6.173894 5.881867 4.631216 2.672937 3.409227 40 H 3.761993 4.024120 2.678822 4.596521 2.151273 41 H 4.893188 7.120237 6.251179 9.678276 6.859638 42 H 7.645709 10.047731 9.610018 13.848983 10.578389 43 H 6.506570 8.755399 8.635980 13.553267 9.826391 44 H 3.375473 5.095143 4.964204 9.808040 6.071053 45 H 2.547178 3.860272 3.476802 8.050807 4.410028 46 H 2.756530 4.804560 4.176134 8.526358 5.058087 47 H 2.705174 4.535850 4.423699 9.433421 5.598722 48 H 3.435112 5.728541 5.400637 10.196866 6.507671 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974564 9.008738 8.963626 7.864574 6.662479 27 C 8.640946 9.537845 9.292105 8.082243 7.010789 28 C 10.027323 10.922802 10.652759 9.422821 8.377761 29 C 10.787115 11.783687 11.641018 10.465434 9.337208 30 C 10.268328 11.367646 11.388508 10.305497 9.085037 31 C 8.911248 10.036677 10.119143 9.086600 7.831770 32 H 7.742214 8.164415 7.888681 7.145778 6.668389 33 H 8.991495 9.939589 9.986768 9.087225 8.046039 34 H 5.048912 5.935817 5.782127 4.674051 3.489231 35 H 6.796927 8.063656 8.385673 7.525537 6.151839 36 H 2.940213 4.261086 5.278052 5.286843 4.287469 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192447 8.973110 8.595515 7.334655 6.366737 42 H 11.866050 12.850358 12.678665 11.483593 10.378625 43 H 10.999376 12.151555 12.255784 11.218368 9.964484 44 H 7.016478 8.170932 8.492110 7.731333 6.503128 45 H 5.328558 6.429566 6.742501 6.043631 4.859916 46 H 6.422596 7.400974 7.263565 6.095618 4.868587 47 H 6.813658 7.961504 8.092919 7.108684 5.797736 48 H 7.822453 8.914986 8.895381 7.770268 6.493750 26 27 28 29 30 26 C 0.000000 27 C 1.394554 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547457 5.460638 6.260304 7.057603 7.125590 33 H 3.000160 3.427919 3.797835 3.820747 3.430398 34 H 3.193588 3.610130 4.997298 5.877599 5.633292 35 H 2.758779 4.045721 5.007425 5.058568 4.098276 36 H 7.272183 8.295801 9.591878 10.016888 9.192557 37 H 8.274262 9.082170 10.454836 11.099896 10.456302 38 H 9.984004 10.556221 11.941818 12.773663 12.313378 39 H 8.093606 8.125633 9.411449 10.547160 10.529600 40 H 5.852833 6.089158 7.434672 8.441327 8.278027 41 H 2.146101 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873743 3.385287 2.166365 1.084997 44 H 2.724067 3.956231 4.883202 4.933518 4.008659 45 H 3.452445 4.467318 5.684740 6.103758 5.406181 46 H 3.330107 3.688419 4.793547 5.499665 5.265415 47 H 4.012441 4.753059 5.687581 6.012122 5.443940 48 H 2.666549 3.209198 3.973680 4.293690 3.897986 31 32 33 34 35 31 C 0.000000 32 H 6.421703 0.000000 33 H 2.990297 4.159762 0.000000 34 H 4.430393 4.888538 4.860062 0.000000 35 H 2.817954 7.099217 4.752652 3.499154 0.000000 36 H 7.822142 8.645519 8.506091 5.200997 5.216192 37 H 9.076261 8.204483 9.175980 5.577193 6.812331 38 H 10.968143 8.909807 10.780426 6.957708 8.937258 39 H 9.388504 7.201531 9.357892 4.970945 8.063243 40 H 7.082244 6.331642 7.461537 2.719898 5.603257 41 H 3.370755 5.081270 3.987886 3.169894 4.529554 42 H 3.392128 7.823612 4.583121 6.932386 6.068620 43 H 2.137027 7.935715 3.984635 6.554314 4.568290 44 H 2.780793 5.160712 2.713978 3.632725 2.584773 45 H 4.089255 4.593530 3.805506 2.543565 3.046170 46 H 4.263643 7.273946 6.122473 2.643118 3.063190 47 H 4.440392 8.506653 6.753646 3.897119 2.522328 48 H 3.087821 7.768082 5.614739 3.740205 2.483016 36 37 38 39 40 36 H 0.000000 37 H 2.326693 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300919 4.961570 4.303120 0.000000 40 H 4.752932 4.299387 4.961411 2.480672 0.000000 41 H 8.195421 8.745219 10.012456 7.276038 5.403244 42 H 11.085200 12.184458 13.844612 11.523563 9.463382 43 H 9.702893 11.103598 13.066259 11.494736 9.198123 44 H 5.982633 7.017741 8.972895 8.257087 6.076036 45 H 4.760316 5.417558 7.242164 6.630690 4.570600 46 H 5.820741 6.868736 8.433143 6.315159 3.972587 47 H 5.435612 7.015763 8.903288 7.513979 5.114636 48 H 6.733549 8.114913 9.912822 8.025282 5.639139 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443190 5.929197 4.489103 0.000000 45 H 4.542297 7.158946 6.056916 1.774706 0.000000 46 H 3.526572 6.465204 6.100837 4.761354 4.391125 47 H 4.920727 6.937287 6.025597 4.930399 4.837825 48 H 3.563345 5.200211 4.599525 4.427168 4.739127 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335677 0.0738941 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921958093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4378218226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= -0.000032 0.000013 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1679. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2361 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1679. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2234 196. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000314 -0.000003042 -0.000002127 2 9 -0.000000300 -0.000001436 -0.000001003 3 9 0.000002449 0.000002874 0.000001463 4 8 0.000000692 0.000000874 0.000000347 5 7 -0.000001729 0.000000592 0.000001058 6 7 -0.000002340 0.000001226 0.000001566 7 7 -0.000002675 0.000002303 0.000002238 8 7 0.000000335 -0.000000930 -0.000000630 9 7 -0.000000287 0.000001540 0.000001261 10 6 -0.000002840 0.000002247 0.000002203 11 6 -0.000002247 0.000001331 0.000001394 12 6 -0.000001384 -0.000000264 0.000000179 13 6 0.000000198 -0.000000187 -0.000000105 14 6 0.000000858 -0.000001184 -0.000001063 15 6 0.000002403 -0.000001031 -0.000001308 16 6 0.000000411 -0.000001651 -0.000001240 17 6 -0.000000461 -0.000002784 -0.000001788 18 6 -0.000000124 -0.000001449 -0.000001039 19 6 -0.000000372 0.000001134 0.000000755 20 6 -0.000000211 -0.000000845 -0.000000530 21 6 -0.000000990 -0.000001298 -0.000000728 22 6 -0.000001045 -0.000000693 -0.000000226 23 6 -0.000000258 0.000000399 0.000000372 24 6 0.000000569 0.000000864 0.000000525 25 6 0.000000488 0.000000277 0.000000049 26 6 0.000000540 0.000000395 0.000000159 27 6 0.000001485 0.000001393 0.000000638 28 6 0.000001733 0.000001893 0.000000695 29 6 0.000001331 0.000001156 0.000000539 30 6 0.000000796 -0.000000012 -0.000000146 31 6 0.000000339 -0.000000249 -0.000000545 32 1 -0.000003003 0.000002926 0.000002842 33 1 -0.000002081 0.000000868 0.000001133 34 1 0.000000479 0.000000474 0.000000254 35 1 0.000000481 -0.000001874 -0.000001457 36 1 -0.000000915 -0.000003292 -0.000002148 37 1 -0.000001616 -0.000002152 -0.000001146 38 1 -0.000001665 -0.000001043 -0.000000339 39 1 0.000001134 0.000001745 0.000000961 40 1 0.000001206 0.000000616 0.000000149 41 1 0.000001679 0.000001918 0.000001047 42 1 0.000001746 0.000001441 0.000000654 43 1 0.000000539 -0.000000592 -0.000000484 44 1 -0.000001755 -0.000000995 -0.000000234 45 1 -0.000001700 -0.000000655 -0.000000057 46 1 0.000002813 -0.000000308 -0.000000901 47 1 0.000002838 -0.000001775 -0.000001977 48 1 0.000002772 -0.000000748 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001412 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 0.000000053 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= -7.50D-11 DEPred=-1.27D-11 R= 5.92D+00 Trust test= 5.92D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.63851883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425126D-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 3.28355 0.00000 0.00000 0.00000 0.00000 3.28355 R2 3.24290 0.00000 0.00000 0.00000 0.00000 3.24290 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 0.00000 0.00000 0.00000 0.00000 2.53860 R5 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R6 1.84522 0.00000 0.00000 0.00000 0.00000 1.84522 R7 2.54897 -0.00000 0.00000 -0.00000 -0.00000 2.54897 R8 2.54474 0.00000 0.00000 0.00000 0.00000 2.54474 R9 2.72115 -0.00000 0.00000 -0.00000 -0.00000 2.72115 R10 2.49682 -0.00000 0.00000 0.00000 0.00000 2.49682 R11 2.56638 0.00000 0.00000 0.00000 0.00000 2.56638 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.46252 0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 0.00000 0.00000 2.60007 R15 2.19741 0.00000 0.00000 0.00000 0.00000 2.19741 R16 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R17 2.04239 0.00000 0.00000 -0.00000 -0.00000 2.04239 R18 2.93765 -0.00000 0.00000 0.00000 0.00000 2.93765 R19 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95430 -0.00000 0.00000 -0.00000 -0.00000 2.95430 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.83765 0.00000 0.00000 0.00000 0.00000 2.83765 R25 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R27 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.59163 -0.00000 0.00000 -0.00000 -0.00000 2.59163 R30 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 R31 2.77222 -0.00000 0.00000 -0.00000 -0.00000 2.77222 R32 2.70182 -0.00000 0.00000 -0.00000 -0.00000 2.70182 R33 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R34 2.64984 -0.00000 0.00000 -0.00000 -0.00000 2.64984 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 -0.00000 0.00000 -0.00000 -0.00000 2.05169 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 0.00000 0.00000 0.00000 0.00000 2.63533 R44 2.63891 0.00000 0.00000 0.00000 0.00000 2.63891 R45 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62320 -0.00000 0.00000 -0.00000 -0.00000 2.62320 R48 2.63018 -0.00000 0.00000 -0.00000 -0.00000 2.63018 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R51 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 A1 1.56339 0.00000 0.00000 0.00000 0.00000 1.56339 A2 1.85666 -0.00000 0.00000 -0.00000 -0.00000 1.85666 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10584 -0.00000 0.00000 0.00000 0.00000 2.10584 A5 2.25686 -0.00000 0.00000 -0.00000 -0.00000 2.25686 A6 1.78426 -0.00000 0.00000 -0.00000 -0.00000 1.78426 A7 1.78388 -0.00000 0.00000 -0.00000 -0.00000 1.78387 A8 1.96287 0.00000 0.00000 0.00000 0.00000 1.96288 A9 2.01309 0.00000 0.00000 0.00000 0.00000 2.01309 A10 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A11 2.14948 -0.00000 0.00000 -0.00000 -0.00000 2.14948 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A14 2.21158 0.00000 0.00000 0.00000 0.00000 2.21158 A15 1.94210 -0.00000 0.00000 -0.00000 -0.00000 1.94210 A16 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A17 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A18 1.93235 0.00000 0.00000 -0.00000 -0.00000 1.93235 A19 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A20 1.89918 -0.00000 0.00000 0.00000 0.00000 1.89918 A21 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A22 1.92978 -0.00000 0.00000 -0.00000 -0.00000 1.92978 A23 1.87073 -0.00000 0.00000 -0.00000 -0.00000 1.87073 A24 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A25 1.90059 -0.00000 0.00000 -0.00000 -0.00000 1.90059 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A27 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A28 1.91462 0.00000 0.00000 0.00000 0.00000 1.91462 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91493 0.00000 0.00000 -0.00000 -0.00000 1.91493 A31 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A32 1.89510 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A33 1.91865 -0.00000 0.00000 -0.00000 -0.00000 1.91865 A34 1.93164 -0.00000 0.00000 0.00000 0.00000 1.93164 A35 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A38 1.89351 0.00000 0.00000 -0.00000 -0.00000 1.89351 A39 1.98133 -0.00000 0.00000 -0.00000 -0.00000 1.98133 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.15090 0.00000 0.00000 0.00000 0.00000 2.15090 A42 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A43 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 0.00000 0.00000 0.00000 0.00000 2.24586 A45 1.99039 0.00000 0.00000 -0.00000 -0.00000 1.99039 A46 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A47 2.20939 -0.00000 0.00000 -0.00000 -0.00000 2.20939 A48 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A49 2.08924 0.00000 0.00000 0.00000 0.00000 2.08925 A50 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A51 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A52 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A53 2.07908 -0.00000 0.00000 0.00000 0.00000 2.07908 A54 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A55 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A56 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A57 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A58 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A59 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A60 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A61 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A62 2.10271 0.00000 0.00000 -0.00000 -0.00000 2.10271 A63 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.09566 -0.00000 0.00000 -0.00000 -0.00000 2.09566 A66 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A67 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A68 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 A69 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A70 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A71 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A72 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A74 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A75 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 A76 2.09727 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A77 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A79 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12082 A80 2.08052 -0.00000 0.00000 0.00000 0.00000 2.08052 A81 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 A82 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.14505 0.00000 0.00000 0.00000 0.00000 2.14505 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14386 0.00000 0.00000 0.00000 0.00000 3.14386 D1 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D2 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D3 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D4 -3.10714 -0.00000 0.00000 -0.00000 -0.00000 -3.10714 D5 1.23318 0.00000 0.00000 -0.00001 -0.00001 1.23317 D6 -0.88151 0.00000 0.00000 -0.00001 -0.00001 -0.88152 D7 -2.98645 -0.00000 0.00000 -0.00001 -0.00001 -2.98646 D8 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D9 3.05561 -0.00000 0.00000 0.00000 0.00000 3.05561 D10 -0.01277 -0.00000 0.00000 0.00000 0.00000 -0.01277 D11 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D12 -3.04713 -0.00000 0.00000 -0.00000 -0.00000 -3.04713 D13 0.09925 -0.00000 0.00000 -0.00000 -0.00000 0.09925 D14 -1.57858 0.00000 0.00000 0.00001 0.00001 -1.57858 D15 2.56454 0.00000 0.00000 0.00001 0.00001 2.56455 D16 0.51368 0.00000 0.00000 0.00001 0.00001 0.51369 D17 1.44565 0.00000 0.00000 0.00001 0.00001 1.44566 D18 -0.69442 0.00000 0.00000 0.00001 0.00001 -0.69440 D19 -2.74528 0.00000 0.00000 0.00001 0.00001 -2.74526 D20 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D21 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D22 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13781 D26 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 3.13320 -0.00000 0.00000 0.00000 0.00000 3.13320 D28 0.01440 0.00000 0.00000 0.00000 0.00000 0.01440 D29 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D30 0.90992 0.00000 0.00000 0.00001 0.00001 0.90992 D31 3.03477 -0.00000 0.00000 0.00001 0.00001 3.03478 D32 -1.13511 0.00000 0.00000 0.00001 0.00001 -1.13511 D33 3.03615 0.00000 0.00000 0.00001 0.00001 3.03616 D34 -1.12218 -0.00000 0.00000 0.00001 0.00001 -1.12217 D35 0.99112 0.00000 0.00000 0.00001 0.00001 0.99113 D36 -1.14824 0.00000 0.00000 0.00001 0.00001 -1.14823 D37 0.97662 -0.00000 0.00000 0.00001 0.00001 0.97662 D38 3.08992 0.00000 0.00000 0.00001 0.00001 3.08992 D39 -1.02859 0.00000 0.00000 -0.00000 -0.00000 -1.02859 D40 1.09087 0.00000 0.00000 -0.00000 -0.00000 1.09087 D41 -3.12677 0.00000 0.00000 -0.00000 -0.00000 -3.12677 D42 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D43 -1.02772 0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 0.00000 0.00000 0.00000 0.00000 1.03782 D45 1.04059 -0.00000 0.00000 -0.00000 -0.00000 1.04059 D46 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D47 -1.05759 0.00000 0.00000 -0.00000 -0.00000 -1.05759 D48 -0.04200 0.00000 0.00000 -0.00000 -0.00000 -0.04200 D49 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 -0.00000 0.00000 -0.00000 -0.00000 2.03371 D51 -1.06456 -0.00000 0.00000 -0.00000 -0.00000 -1.06456 D52 -2.14677 0.00000 0.00000 -0.00000 -0.00000 -2.14677 D53 1.03814 0.00000 0.00000 0.00000 0.00000 1.03814 D54 1.00166 0.00000 0.00000 -0.00000 -0.00000 1.00166 D55 3.09980 0.00000 0.00000 -0.00000 -0.00000 3.09980 D56 -1.08623 0.00000 0.00000 -0.00000 -0.00000 -1.08623 D57 -1.11762 -0.00000 0.00000 -0.00000 -0.00000 -1.11763 D58 0.98052 -0.00000 0.00000 -0.00000 -0.00000 0.98051 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07767 D60 3.08750 0.00000 0.00000 -0.00000 -0.00000 3.08750 D61 -1.09755 0.00000 0.00000 -0.00000 -0.00000 -1.09755 D62 0.99961 0.00000 0.00000 -0.00000 -0.00000 0.99961 D63 2.33740 0.00000 0.00000 0.00003 0.00003 2.33743 D64 -0.80359 0.00000 0.00000 0.00002 0.00002 -0.80357 D65 -1.81265 0.00000 0.00000 0.00003 0.00003 -1.81262 D66 1.32954 0.00000 0.00000 0.00002 0.00002 1.32957 D67 0.27501 0.00000 0.00000 0.00003 0.00003 0.27504 D68 -2.86598 0.00000 0.00000 0.00002 0.00002 -2.86596 D69 -0.01419 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D70 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D71 3.09833 0.00000 0.00000 0.00000 0.00000 3.09833 D72 -0.03005 -0.00000 0.00000 -0.00000 -0.00000 -0.03005 D73 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D74 -0.28636 0.00000 0.00000 -0.00001 -0.00001 -0.28637 D75 -0.30138 0.00000 0.00000 -0.00001 -0.00001 -0.30138 D76 2.84138 0.00000 0.00000 -0.00000 -0.00000 2.84138 D77 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D78 -0.03320 0.00000 0.00000 0.00000 0.00000 -0.03320 D79 -0.01251 0.00000 0.00000 0.00000 0.00000 -0.01251 D80 3.10723 -0.00000 0.00000 -0.00000 -0.00000 3.10723 D81 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D82 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D83 0.00910 -0.00000 0.00000 -0.00000 -0.00000 0.00910 D84 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D86 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D87 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D88 0.01796 0.00000 0.00000 0.00000 0.00000 0.01796 D89 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D90 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D91 0.00930 -0.00000 0.00000 -0.00000 -0.00000 0.00930 D92 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D93 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D94 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D95 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D96 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D97 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.10042 0.00000 0.00000 0.00000 0.00000 -3.10042 D102 0.02995 0.00000 0.00000 0.00000 0.00000 0.02996 D103 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D104 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D105 -0.03203 -0.00000 0.00000 -0.00000 -0.00000 -0.03203 D106 3.09823 -0.00000 0.00000 -0.00000 -0.00000 3.09823 D107 -3.13153 0.00000 0.00000 -0.00000 -0.00000 -3.13153 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D110 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12893 -0.00000 0.00000 -0.00000 -0.00000 -3.12893 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D115 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D116 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D118 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D119 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D120 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D121 3.13157 -0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.017140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972879 6.691882 2 9 0 -2.042497 10.785558 2.824374 3 9 0 2.437555 9.519138 0.032418 4 8 0 1.047521 8.397416 4.476812 5 7 0 1.088617 11.135372 5.110540 6 7 0 2.078649 10.843442 5.978890 7 7 0 2.756057 12.416617 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815706 4.289778 11.927159 10 6 0 3.051730 11.639093 5.571726 11 6 0 1.512235 12.064736 4.232925 12 6 0 -0.149022 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367157 7.088610 3.437480 16 6 0 -1.515319 7.866021 5.789412 17 6 0 -2.201023 7.294467 8.052826 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020133 4.760554 11.221766 20 6 0 0.115652 6.462881 8.663407 21 6 0 -0.086658 6.433756 10.050954 22 6 0 0.860680 5.874090 10.893470 23 6 0 2.039616 5.337500 10.355806 24 6 0 2.257464 5.370844 8.971708 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624959 0.121478 30 6 0 -0.782142 10.938186 0.849597 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009168 11.663277 6.073705 33 1 0 0.888005 12.447578 3.438022 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738619 7.099961 8.970157 37 1 0 -0.983361 6.870280 10.480064 38 1 0 0.701963 5.856557 11.966867 39 1 0 3.172415 4.956758 8.560392 40 1 0 1.461720 5.952132 7.064905 41 1 0 1.964087 8.734168 2.460244 42 1 0 0.507700 10.988530 -0.889978 43 1 0 -1.569449 11.556204 0.430763 44 1 0 -0.968702 11.062311 4.851992 45 1 0 -0.299189 10.072548 6.164128 46 1 0 -0.480909 6.483537 3.640646 47 1 0 -2.257153 6.472972 3.592356 48 1 0 -1.339877 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402646 3.892660 5.497196 2.810641 0.000000 6 N 5.873979 5.190199 6.102714 3.050001 1.348857 7 N 7.592665 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743292 4.323683 9 N 9.347558 12.624357 13.066383 8.946687 10.038200 10 C 7.160627 5.850437 5.962831 3.965370 2.078518 11 C 6.566329 4.031927 4.998054 3.704684 1.346617 12 C 4.052661 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745288 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288844 9.528510 4.955544 5.850755 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039698 20 C 3.981365 7.578750 9.445947 4.705144 5.949932 21 C 4.703010 8.659500 10.782499 6.017755 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821465 23 C 6.762400 10.152214 11.145259 6.701485 7.876073 24 C 6.290490 9.251946 9.856555 5.552313 7.035950 25 C 4.973135 7.936502 8.936846 4.422025 6.025508 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939727 5.067477 30 C 6.915768 2.347666 3.612191 4.791646 4.657710 31 C 5.583106 1.357314 4.071554 3.680218 3.650589 32 H 7.942154 6.924680 6.600337 4.689059 3.120254 33 H 6.760058 3.424429 4.751316 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769706 37 H 4.429220 8.663761 11.308068 6.518869 7.163511 38 H 6.780963 10.743011 12.603882 7.916836 8.661674 39 H 7.116278 9.699079 9.699571 5.747080 7.376921 40 H 4.908823 7.322817 7.945543 3.584577 5.552002 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398400 44 H 4.128069 2.311030 6.100185 3.362675 2.074789 45 H 3.458550 3.834249 6.737499 2.732532 2.040992 46 H 4.225564 4.648897 5.545413 2.588089 5.124800 47 H 3.521807 4.385689 6.632689 3.925127 5.936079 48 H 4.644691 3.483509 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341137 0.000000 9 N 9.019412 11.061526 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746159 0.000000 11 C 2.204717 1.319584 5.592609 11.178426 2.084132 12 C 2.423553 3.593246 3.340187 9.959913 3.460160 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160439 10.332966 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933972 7.965188 2.304645 7.761420 7.254174 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085522 10.192691 6.473621 1.162818 8.901586 20 C 5.499937 7.730938 2.454549 5.391183 6.706132 21 C 6.380877 8.643401 3.723887 4.831690 7.550396 22 C 7.094435 9.343244 4.867315 3.508665 8.145975 23 C 7.033798 9.216202 5.076318 2.592560 7.976331 24 C 6.240053 8.360832 4.238350 3.511626 7.175073 25 C 5.423027 7.579011 2.857529 4.834713 6.499636 26 C 3.993677 4.247012 4.401534 11.272722 4.574374 27 C 4.330989 4.251175 5.169165 11.432373 4.625694 28 C 5.405795 4.795031 6.524594 12.744365 5.455649 29 C 6.107707 5.300736 7.194160 13.836080 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122773 31 C 4.886861 4.789391 5.334115 12.496520 5.381594 32 H 2.099530 2.149402 6.262754 9.416414 1.081321 33 H 3.232166 2.148167 6.087730 12.132048 3.144527 34 H 3.170844 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794659 8.857562 3.347899 7.720114 8.104392 37 H 6.739621 8.973708 4.064446 5.637740 7.944514 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520240 8.504353 4.881305 3.491963 7.321222 40 H 5.048262 7.074793 2.508214 5.652096 6.090914 41 H 4.104026 4.282644 4.916499 10.620904 4.393504 42 H 7.047714 6.010602 8.270986 14.835605 6.974879 43 H 6.678199 5.999550 7.427547 14.627644 6.913151 44 H 3.256402 3.979086 4.063083 10.900264 4.124872 45 H 2.506532 4.195759 2.736953 9.142501 3.746152 46 H 5.570232 6.812844 2.964519 9.588524 6.541281 47 H 6.602706 7.828142 3.475388 10.541105 7.667525 48 H 6.034199 6.809735 4.161731 11.278820 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220995 8.882949 8.861721 8.894292 9.233811 20 C 7.277389 5.294022 5.231029 4.918120 5.468142 21 C 8.253112 6.317512 6.466842 6.131351 6.768054 22 C 9.116550 7.394214 7.528691 7.325895 7.875920 23 C 9.111724 7.595084 7.563942 7.518568 7.907954 24 C 8.235267 6.768311 6.540714 6.572197 6.834931 25 C 7.275233 5.577270 5.290902 5.211971 5.527418 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525729 3.553686 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136838 5.146980 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079460 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700136 37 H 8.499242 6.460297 6.755596 6.299391 7.056413 38 H 9.950472 8.249551 8.489065 8.260851 8.862825 39 H 8.485666 7.238718 6.889352 7.048743 7.169152 40 H 6.736957 5.109252 4.582950 4.582317 4.738390 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886762 11.780871 8.709602 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511317 6.823775 6.573835 11.418088 7.715333 32 H 6.709689 7.846649 6.941184 8.667659 6.993579 33 H 5.682927 7.575821 7.146218 11.145536 7.982341 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047738 9.610021 13.848983 10.578392 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375472 5.095155 4.964196 9.808005 6.071035 45 H 2.547184 3.860297 3.476799 8.050769 4.410010 46 H 2.756531 4.804554 4.176144 8.526391 5.058107 47 H 2.705173 4.535835 4.423703 9.433452 5.598738 48 H 3.435112 5.728534 5.400643 10.196892 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537850 9.292107 8.082243 7.010789 28 C 10.027328 10.922808 10.652762 9.422823 8.377762 29 C 10.787117 11.783688 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085036 31 C 8.911246 10.036673 10.119138 9.086594 7.831766 32 H 7.742234 8.164423 7.888662 7.145740 6.668363 33 H 8.991490 9.939578 9.986749 9.087203 8.046022 34 H 5.048918 5.935821 5.782126 4.674046 3.489225 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255778 11.218363 9.964482 44 H 7.016461 8.170908 8.492079 7.731300 6.503100 45 H 5.328545 6.429543 6.742467 6.043592 4.859881 46 H 6.422613 7.400997 7.263596 6.095654 4.868619 47 H 6.813668 7.961520 8.092946 7.108718 5.797766 48 H 7.822463 8.915001 8.895404 7.770295 6.493774 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260278 7.057576 7.125568 33 H 3.000167 3.427936 3.797850 3.820752 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058570 4.098279 36 H 7.272191 8.295809 9.591885 10.016895 9.192566 37 H 8.274265 9.082177 10.454843 11.099899 10.456302 38 H 9.984004 10.556227 11.941825 12.773665 12.313376 39 H 8.093599 8.125630 9.411448 10.547158 10.529595 40 H 5.852829 6.089155 7.434671 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330105 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817957 7.099215 4.752646 3.499155 0.000000 36 H 7.822152 8.645572 8.506111 5.201007 5.216192 37 H 9.076261 8.204521 9.175981 5.577203 6.812324 38 H 10.968139 8.909824 10.780416 6.957714 8.937252 39 H 9.388497 7.201470 9.357863 4.970935 8.063245 40 H 7.082241 6.331599 7.461518 2.719885 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823582 4.583125 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593531 3.805502 2.543554 3.046174 46 H 4.263642 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768077 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276036 5.403240 42 H 11.085207 12.184462 13.844614 11.523562 9.463383 43 H 9.702902 11.103595 13.066253 11.494731 9.198122 44 H 5.982650 7.017730 8.972873 8.257050 6.076007 45 H 4.760346 5.417557 7.242145 6.630643 4.570561 46 H 5.820732 6.868746 8.433164 6.315199 3.972625 47 H 5.435592 7.015762 8.903301 7.514020 5.114673 48 H 6.733540 8.114916 9.912835 8.025315 5.639168 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921153096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377413320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69039.chk" B after Tr= 0.000030 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2246 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1274 217. Error on total polarization charges = 0.00510 SCF Done: E(RAPFD) = -1794.25173646 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 -0.000000273 -0.000003048 -0.000002103 2 9 -0.000000342 -0.000001448 -0.000000897 3 9 0.000002397 0.000002896 0.000001472 4 8 0.000000690 0.000000719 0.000000461 5 7 -0.000002231 0.000000752 0.000000946 6 7 -0.000002171 0.000001491 0.000001474 7 7 -0.000002629 0.000002158 0.000002309 8 7 0.000000368 -0.000000916 -0.000000846 9 7 -0.000000365 0.000001599 0.000001171 10 6 -0.000002510 0.000002271 0.000002335 11 6 -0.000002261 0.000001177 0.000001473 12 6 -0.000001425 -0.000000386 0.000000028 13 6 0.000000264 0.000000010 -0.000000123 14 6 0.000000835 -0.000001246 -0.000001091 15 6 0.000002446 -0.000000998 -0.000001328 16 6 0.000000343 -0.000001591 -0.000001244 17 6 -0.000000551 -0.000002569 -0.000001751 18 6 -0.000000149 -0.000001539 -0.000001060 19 6 -0.000000265 0.000001005 0.000000876 20 6 -0.000000166 -0.000000860 -0.000000596 21 6 -0.000001001 -0.000001310 -0.000000654 22 6 -0.000001017 -0.000000685 -0.000000234 23 6 -0.000000283 0.000000435 0.000000367 24 6 0.000000499 0.000000906 0.000000473 25 6 0.000000614 0.000000239 0.000000048 26 6 0.000000795 0.000000236 -0.000000015 27 6 0.000001288 0.000001464 0.000000712 28 6 0.000001730 0.000001763 0.000001009 29 6 0.000001553 0.000001093 0.000000384 30 6 0.000000719 0.000000050 -0.000000218 31 6 0.000000427 -0.000000476 -0.000000187 32 1 -0.000002999 0.000002972 0.000002858 33 1 -0.000002072 0.000000894 0.000001152 34 1 0.000000586 0.000000499 0.000000166 35 1 0.000000424 -0.000001882 -0.000001469 36 1 -0.000000912 -0.000003312 -0.000002134 37 1 -0.000001636 -0.000002139 -0.000001122 38 1 -0.000001668 -0.000001040 -0.000000339 39 1 0.000001126 0.000001727 0.000000968 40 1 0.000001183 0.000000608 0.000000148 41 1 0.000001571 0.000002043 0.000000997 42 1 0.000001736 0.000001477 0.000000592 43 1 0.000000415 -0.000000516 -0.000000536 44 1 -0.000001750 -0.000000952 -0.000000265 45 1 -0.000001729 -0.000000691 -0.000000083 46 1 0.000002781 -0.000000298 -0.000000922 47 1 0.000002825 -0.000001801 -0.000001979 48 1 0.000002787 -0.000000780 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001411 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 0.000000047 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= -1.36D-12 DEPred=-1.02D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00243 0.00285 0.00322 0.00456 0.00859 Eigenvalues --- 0.01016 0.01212 0.01356 0.01526 0.01629 Eigenvalues --- 0.01828 0.01917 0.02061 0.02068 0.02096 Eigenvalues --- 0.02127 0.02138 0.02171 0.02175 0.02185 Eigenvalues --- 0.02197 0.02200 0.02211 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02245 0.02268 0.02441 Eigenvalues --- 0.02488 0.02555 0.03233 0.03401 0.04543 Eigenvalues --- 0.04551 0.04782 0.05265 0.05503 0.05536 Eigenvalues --- 0.05662 0.06022 0.06396 0.06625 0.07209 Eigenvalues --- 0.07383 0.08253 0.09082 0.09368 0.12718 Eigenvalues --- 0.14976 0.15498 0.15840 0.15974 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16014 0.16043 0.16115 0.17041 0.18367 Eigenvalues --- 0.19353 0.20997 0.21234 0.22026 0.22184 Eigenvalues --- 0.22925 0.22963 0.23322 0.23546 0.23820 Eigenvalues --- 0.24132 0.24425 0.24757 0.24973 0.24978 Eigenvalues --- 0.25014 0.25165 0.25420 0.25885 0.26989 Eigenvalues --- 0.28623 0.29021 0.29721 0.30399 0.31646 Eigenvalues --- 0.32530 0.32794 0.33499 0.34433 0.34496 Eigenvalues --- 0.34662 0.34739 0.34898 0.35270 0.35345 Eigenvalues --- 0.35361 0.35391 0.35414 0.35439 0.35461 Eigenvalues --- 0.35677 0.35904 0.35989 0.36121 0.36537 Eigenvalues --- 0.39329 0.41201 0.41507 0.41948 0.42320 Eigenvalues --- 0.42949 0.44161 0.45392 0.46264 0.46531 Eigenvalues --- 0.46744 0.46929 0.47061 0.47265 0.47759 Eigenvalues --- 0.47871 0.48015 0.48708 0.51180 0.51748 Eigenvalues --- 0.52662 0.53237 0.54332 0.55593 0.59025 Eigenvalues --- 0.63883 0.65070 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.58562341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43425112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28355 0.00000 0.00000 -0.00000 -0.00000 3.28355 R2 3.24290 0.00000 0.00000 -0.00000 -0.00000 3.24290 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53860 -0.00000 0.00000 -0.00000 -0.00000 2.53860 R5 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R6 1.84522 -0.00000 0.00000 -0.00000 -0.00000 1.84522 R7 2.54897 0.00000 0.00000 0.00000 0.00000 2.54897 R8 2.54474 -0.00000 0.00000 -0.00000 -0.00000 2.54474 R9 2.72115 0.00000 0.00000 0.00000 0.00000 2.72115 R10 2.49682 0.00000 0.00000 -0.00000 -0.00000 2.49682 R11 2.56638 -0.00000 0.00000 -0.00000 -0.00000 2.56638 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.46252 -0.00000 0.00000 -0.00000 -0.00000 2.46252 R14 2.60007 -0.00000 0.00000 -0.00000 -0.00000 2.60007 R15 2.19741 -0.00000 0.00000 -0.00000 -0.00000 2.19741 R16 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R17 2.04239 -0.00000 0.00000 0.00000 0.00000 2.04239 R18 2.93765 0.00000 0.00000 -0.00000 -0.00000 2.93765 R19 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95430 0.00000 0.00000 0.00000 0.00000 2.95430 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.83765 -0.00000 0.00000 -0.00000 -0.00000 2.83765 R25 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R26 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R27 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.59163 0.00000 0.00000 0.00000 0.00000 2.59163 R30 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 R31 2.77222 0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70182 0.00000 0.00000 0.00000 0.00000 2.70182 R33 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R34 2.64984 0.00000 0.00000 0.00000 0.00000 2.64984 R35 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R36 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R39 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R42 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R43 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R44 2.63891 -0.00000 0.00000 -0.00000 -0.00000 2.63891 R45 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62320 0.00000 0.00000 0.00000 0.00000 2.62320 R48 2.63018 0.00000 0.00000 0.00000 0.00000 2.63018 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R51 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.56339 -0.00000 0.00000 -0.00000 -0.00000 1.56339 A2 1.85666 0.00000 0.00000 0.00000 0.00000 1.85666 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10584 0.00000 0.00000 -0.00000 -0.00000 2.10584 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78426 0.00000 0.00000 0.00000 0.00000 1.78426 A7 1.78387 0.00000 0.00000 0.00000 0.00000 1.78388 A8 1.96288 -0.00000 0.00000 -0.00000 -0.00000 1.96288 A9 2.01309 -0.00000 0.00000 -0.00000 -0.00000 2.01309 A10 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A11 2.14948 0.00000 0.00000 0.00000 0.00000 2.14948 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A14 2.21158 -0.00000 0.00000 -0.00000 -0.00000 2.21158 A15 1.94210 0.00000 0.00000 0.00000 0.00000 1.94210 A16 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A17 1.86152 -0.00000 0.00000 -0.00000 -0.00000 1.86152 A18 1.93235 -0.00000 0.00000 0.00000 0.00000 1.93235 A19 1.91848 -0.00000 0.00000 -0.00000 -0.00000 1.91848 A20 1.89918 0.00000 0.00000 -0.00000 -0.00000 1.89918 A21 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A22 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 A23 1.87073 0.00000 0.00000 0.00000 0.00000 1.87073 A24 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A25 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A26 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93778 0.00000 0.00000 0.00000 0.00000 1.93778 A28 1.91462 -0.00000 0.00000 -0.00000 -0.00000 1.91462 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91493 -0.00000 0.00000 0.00000 0.00000 1.91493 A31 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A32 1.89509 0.00000 0.00000 0.00000 0.00000 1.89510 A33 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A34 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A35 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A36 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A37 1.89277 -0.00000 0.00000 -0.00000 -0.00000 1.89277 A38 1.89351 -0.00000 0.00000 0.00000 0.00000 1.89351 A39 1.98133 0.00000 0.00000 0.00000 0.00000 1.98133 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.15090 -0.00000 0.00000 -0.00000 -0.00000 2.15090 A42 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A43 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A44 2.24586 -0.00000 0.00000 -0.00000 -0.00000 2.24586 A45 1.99039 -0.00000 0.00000 0.00000 0.00000 1.99039 A46 2.08333 -0.00000 0.00000 -0.00000 -0.00000 2.08333 A47 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A48 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A49 2.08925 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A50 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A51 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A52 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A53 2.07908 0.00000 0.00000 -0.00000 -0.00000 2.07908 A54 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A55 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A56 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A57 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A58 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A59 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A60 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A61 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A62 2.10271 -0.00000 0.00000 0.00000 0.00000 2.10271 A63 2.10670 -0.00000 0.00000 -0.00000 -0.00000 2.10670 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A66 2.09873 0.00000 0.00000 0.00000 0.00000 2.09873 A67 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A68 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 A69 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A70 2.08596 -0.00000 0.00000 -0.00000 -0.00000 2.08596 A71 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A72 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A73 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 A74 2.13371 0.00000 0.00000 0.00000 0.00000 2.13371 A75 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 A76 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A77 2.12100 0.00000 0.00000 -0.00000 -0.00000 2.12100 A78 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A79 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A80 2.08052 0.00000 0.00000 -0.00000 -0.00000 2.08052 A81 2.08441 -0.00000 0.00000 -0.00000 -0.00000 2.08441 A82 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 A83 2.14505 -0.00000 0.00000 -0.00000 -0.00000 2.14505 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14386 -0.00000 0.00000 -0.00000 -0.00000 3.14386 D1 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D2 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D3 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D4 -3.10714 0.00000 0.00000 0.00000 0.00000 -3.10714 D5 1.23317 -0.00000 0.00000 0.00001 0.00001 1.23318 D6 -0.88152 -0.00000 0.00000 0.00001 0.00001 -0.88151 D7 -2.98646 0.00000 0.00000 0.00001 0.00001 -2.98645 D8 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D9 3.05561 0.00000 0.00000 -0.00000 -0.00000 3.05561 D10 -0.01277 0.00000 0.00000 -0.00000 -0.00000 -0.01277 D11 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D12 -3.04713 0.00000 0.00000 0.00000 0.00000 -3.04713 D13 0.09925 0.00000 0.00000 0.00000 0.00000 0.09925 D14 -1.57858 -0.00000 0.00000 -0.00001 -0.00001 -1.57858 D15 2.56455 -0.00000 0.00000 -0.00001 -0.00001 2.56454 D16 0.51369 -0.00000 0.00000 -0.00001 -0.00001 0.51368 D17 1.44566 -0.00000 0.00000 -0.00001 -0.00001 1.44565 D18 -0.69440 -0.00000 0.00000 -0.00001 -0.00001 -0.69441 D19 -2.74526 -0.00000 0.00000 -0.00001 -0.00001 -2.74527 D20 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D21 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D22 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D26 -0.00785 0.00000 0.00000 0.00000 0.00000 -0.00785 D27 3.13320 0.00000 0.00000 -0.00000 -0.00000 3.13320 D28 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D29 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D30 0.90992 -0.00000 0.00000 -0.00001 -0.00001 0.90992 D31 3.03478 0.00000 0.00000 -0.00001 -0.00001 3.03477 D32 -1.13511 -0.00000 0.00000 -0.00001 -0.00001 -1.13511 D33 3.03616 -0.00000 0.00000 -0.00000 -0.00000 3.03615 D34 -1.12217 0.00000 0.00000 -0.00000 -0.00000 -1.12218 D35 0.99113 -0.00000 0.00000 -0.00001 -0.00001 0.99112 D36 -1.14823 -0.00000 0.00000 -0.00001 -0.00001 -1.14824 D37 0.97662 0.00000 0.00000 -0.00000 -0.00000 0.97662 D38 3.08992 -0.00000 0.00000 -0.00001 -0.00001 3.08992 D39 -1.02859 0.00000 0.00000 0.00000 0.00000 -1.02859 D40 1.09087 -0.00000 0.00000 0.00000 0.00000 1.09087 D41 -3.12677 -0.00000 0.00000 0.00000 0.00000 -3.12677 D42 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D43 -1.02772 -0.00000 0.00000 -0.00000 -0.00000 -1.02772 D44 1.03782 -0.00000 0.00000 -0.00000 -0.00000 1.03782 D45 1.04059 0.00000 0.00000 0.00000 0.00000 1.04059 D46 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D47 -1.05759 -0.00000 0.00000 0.00000 0.00000 -1.05759 D48 -0.04200 -0.00000 0.00000 0.00000 0.00000 -0.04200 D49 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D50 2.03371 0.00000 0.00000 0.00000 0.00000 2.03372 D51 -1.06456 0.00000 0.00000 0.00000 0.00000 -1.06456 D52 -2.14677 -0.00000 0.00000 0.00000 0.00000 -2.14677 D53 1.03814 -0.00000 0.00000 -0.00000 -0.00000 1.03814 D54 1.00166 -0.00000 0.00000 0.00000 0.00000 1.00166 D55 3.09980 -0.00000 0.00000 0.00000 0.00000 3.09980 D56 -1.08623 -0.00000 0.00000 0.00000 0.00000 -1.08623 D57 -1.11763 0.00000 0.00000 0.00000 0.00000 -1.11762 D58 0.98051 0.00000 0.00000 0.00000 0.00000 0.98052 D59 3.07767 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.08750 -0.00000 0.00000 0.00000 0.00000 3.08750 D61 -1.09755 -0.00000 0.00000 0.00000 0.00000 -1.09755 D62 0.99961 -0.00000 0.00000 0.00000 0.00000 0.99961 D63 2.33743 -0.00000 0.00000 -0.00002 -0.00002 2.33741 D64 -0.80357 -0.00000 0.00000 -0.00002 -0.00002 -0.80359 D65 -1.81262 -0.00000 0.00000 -0.00002 -0.00002 -1.81264 D66 1.32957 -0.00000 0.00000 -0.00002 -0.00002 1.32955 D67 0.27504 -0.00000 0.00000 -0.00002 -0.00002 0.27502 D68 -2.86596 -0.00000 0.00000 -0.00002 -0.00002 -2.86598 D69 -0.01420 0.00000 0.00000 0.00000 0.00000 -0.01419 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D71 3.09833 -0.00000 0.00000 -0.00000 -0.00000 3.09833 D72 -0.03005 0.00000 0.00000 0.00000 0.00000 -0.03005 D73 2.85405 0.00000 0.00000 0.00001 0.00001 2.85406 D74 -0.28637 -0.00000 0.00000 0.00000 0.00000 -0.28637 D75 -0.30138 -0.00000 0.00000 0.00000 0.00000 -0.30138 D76 2.84138 -0.00000 0.00000 0.00000 0.00000 2.84138 D77 3.13025 -0.00000 0.00000 -0.00000 -0.00000 3.13025 D78 -0.03320 -0.00000 0.00000 -0.00000 -0.00000 -0.03320 D79 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01251 D80 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D81 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D82 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D83 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D84 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D85 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D86 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D87 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D88 0.01796 -0.00000 0.00000 -0.00000 -0.00000 0.01796 D89 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D90 0.00219 0.00000 0.00000 0.00000 0.00000 0.00219 D91 0.00930 0.00000 0.00000 0.00000 0.00000 0.00930 D92 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D93 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D94 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D95 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D96 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D97 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D98 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D99 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D100 0.00429 0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.10042 -0.00000 0.00000 -0.00000 -0.00000 -3.10042 D102 0.02996 -0.00000 0.00000 -0.00000 -0.00000 0.02995 D103 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D104 3.13043 -0.00000 0.00000 -0.00000 -0.00000 3.13043 D105 -0.03203 0.00000 0.00000 0.00000 0.00000 -0.03203 D106 3.09823 0.00000 0.00000 0.00000 0.00000 3.09823 D107 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D110 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D116 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D117 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D118 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D119 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D120 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D121 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D122 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.035192D-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) 1.7376 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7161 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3573 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3434 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4024 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3466 -DE/DX = 0.0 ! ! R9 R(5,12) 1.44 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3213 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3196 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3031 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3759 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1628 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5545 -DE/DX = 0.0 ! ! R19 R(12,44) 1.091 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5633 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5016 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3714 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0809 -DE/DX = 0.0 ! ! R31 R(18,20) 1.467 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4025 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4022 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0857 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4025 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0852 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4015 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3867 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0853 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3946 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3965 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3878 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3881 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3863 -DE/DX = 0.0 ! ! R51 R(30,43) 1.085 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5757 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.379 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7567 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6555 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3088 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2305 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2085 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4645 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3415 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5011 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1559 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4582 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8271 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7141 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2742 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.3457 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.6572 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7156 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9209 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8151 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9716 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5683 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1847 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5942 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.8957 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5834 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0267 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6995 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2902 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7176 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.477 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.581 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9305 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.675 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4403 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8007 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.4476 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.49 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5217 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2409 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2374 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3908 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9104 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6781 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0412 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3661 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5885 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2734 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7049 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0217 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7467 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1193 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1224 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7412 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5228 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7332 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9134 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0756 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0107 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7709 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7524 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4765 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7052 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2211 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0724 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2483 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4467 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.261 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9927 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5166 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4875 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.76 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.987 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.2528 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.3108 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1647 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5245 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2805 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5143 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2052 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4278 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6671 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9021 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9198 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1298 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0082 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.977 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4588 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.0258 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.6561 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.507 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.111 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5977 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.0735 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7315 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.5426 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.5875 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.6867 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.446 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.9373 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.4318 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 82.8296 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.787 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -157.2925 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2952 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2682 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1223 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6777 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5039 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.7834 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4497 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5191 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8251 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8724 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.1344 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.8797 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.0371 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.9586 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.2961 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.7871 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.7892 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9561 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0393 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.9341 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.5024 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.151 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.6794 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.8842 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.4625 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.6214 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.9421 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.5955 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.4064 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9246 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.5233 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9949 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -123.0008 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.481 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.3908 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6054 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2363 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0351 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.1795 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3378 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.9007 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.8847 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2736 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9237 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.0421 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.8566 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1776 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.7575 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2084 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8132 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9438 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.5213 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.7217 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5255 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.4075 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.2677 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.7992 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3499 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9025 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7166 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.031 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5442 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0455 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5213 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8891 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3966 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7887 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.3633 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.0288 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9296 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1254 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5327 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.2716 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8784 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0356 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3176 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8395 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.01 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5961 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8317 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2456 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.641 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.7163 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.003 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3603 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.8354 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.5154 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4236 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0728 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9446 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0762 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5937 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.2747 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9534 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0393 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0853 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8288 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0157 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9905 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8972 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0776 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4255 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0639 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5499 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972879 6.691882 2 9 0 -2.042497 10.785558 2.824374 3 9 0 2.437555 9.519138 0.032418 4 8 0 1.047521 8.397416 4.476812 5 7 0 1.088617 11.135372 5.110540 6 7 0 2.078649 10.843442 5.978890 7 7 0 2.756057 12.416617 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815706 4.289778 11.927159 10 6 0 3.051730 11.639093 5.571726 11 6 0 1.512235 12.064736 4.232925 12 6 0 -0.149022 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367157 7.088610 3.437480 16 6 0 -1.515319 7.866021 5.789412 17 6 0 -2.201023 7.294467 8.052826 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020133 4.760554 11.221766 20 6 0 0.115652 6.462881 8.663407 21 6 0 -0.086658 6.433756 10.050954 22 6 0 0.860680 5.874090 10.893470 23 6 0 2.039616 5.337500 10.355806 24 6 0 2.257464 5.370844 8.971708 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624959 0.121478 30 6 0 -0.782142 10.938186 0.849597 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009168 11.663277 6.073705 33 1 0 0.888005 12.447578 3.438022 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738619 7.099961 8.970157 37 1 0 -0.983361 6.870280 10.480064 38 1 0 0.701963 5.856557 11.966867 39 1 0 3.172415 4.956758 8.560392 40 1 0 1.461720 5.952132 7.064905 41 1 0 1.964087 8.734168 2.460244 42 1 0 0.507700 10.988530 -0.889978 43 1 0 -1.569449 11.556204 0.430763 44 1 0 -0.968702 11.062311 4.851992 45 1 0 -0.299189 10.072548 6.164128 46 1 0 -0.480909 6.483537 3.640646 47 1 0 -2.257153 6.472972 3.592356 48 1 0 -1.339877 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733051 5.428600 0.000000 4 O 4.630257 4.240518 4.789895 0.000000 5 N 5.402646 3.892660 5.497196 2.810641 0.000000 6 N 5.873979 5.190199 6.102714 3.050001 1.348857 7 N 7.592665 5.337441 5.332946 4.367326 2.190175 8 N 2.554329 5.226892 7.409153 2.743292 4.323683 9 N 9.347558 12.624357 13.066383 8.946687 10.038200 10 C 7.160627 5.850437 5.962831 3.965370 2.078518 11 C 6.566329 4.031927 4.998054 3.704684 1.346617 12 C 4.052661 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877991 1.402378 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745288 3.807809 5.654886 2.936640 5.020582 16 C 1.737581 4.194408 7.176418 2.928045 4.234383 17 C 1.716066 6.288844 9.528510 4.955544 5.850755 18 C 2.542776 6.302968 8.769452 4.044555 5.262200 19 C 8.187575 11.508566 12.173127 7.912797 9.039698 20 C 3.981365 7.578750 9.445947 4.705144 5.949932 21 C 4.703010 8.659500 10.782499 6.017755 6.920560 22 C 6.077383 9.882372 11.564400 6.897505 7.821465 23 C 6.762400 10.152214 11.145259 6.701485 7.876073 24 C 6.290490 9.251946 9.856555 5.552313 7.035950 25 C 4.973135 7.936502 8.936846 4.422025 6.025508 26 C 5.250413 2.378007 3.626311 2.353176 2.973476 27 C 6.422952 3.628575 2.350430 2.641042 3.578213 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939727 5.067477 30 C 6.915768 2.347666 3.612191 4.791646 4.657710 31 C 5.583106 1.357314 4.071554 3.680218 3.650589 32 H 7.942154 6.924680 6.600337 4.689059 3.120254 33 H 6.760058 3.424429 4.751316 4.184298 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174338 35 H 2.853263 2.260429 6.240758 3.359221 4.115757 36 H 2.453349 7.199920 10.607938 6.017341 6.769706 37 H 4.429220 8.663761 11.308068 6.518869 7.163511 38 H 6.780963 10.743011 12.603882 7.916836 8.661674 39 H 7.116278 9.699079 9.699571 5.747080 7.376921 40 H 4.908823 7.322817 7.945543 3.584577 5.552002 41 H 6.564434 4.515917 2.595127 2.240546 3.681888 42 H 8.880135 4.510113 2.595046 5.983955 6.030360 43 H 7.353757 2.558719 4.512692 5.761683 5.398400 44 H 4.128069 2.311030 6.100185 3.362675 2.074789 45 H 3.458550 3.834249 6.737499 2.732532 2.040992 46 H 4.225564 4.648897 5.545413 2.588089 5.124800 47 H 3.521807 4.385689 6.632689 3.925127 5.936079 48 H 4.644691 3.483509 4.930928 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375358 6.341137 0.000000 9 N 9.019412 11.061526 7.619273 0.000000 10 C 1.321260 1.358072 5.647902 9.746159 0.000000 11 C 2.204717 1.319584 5.592609 11.178426 2.084132 12 C 2.423553 3.593246 3.340187 9.959913 3.460160 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834327 2.469415 10.024803 5.678487 15 C 5.694831 6.820099 3.160439 10.332966 6.692418 16 C 4.670925 6.373360 1.303110 8.881514 5.928017 17 C 5.933972 7.965188 2.304645 7.761420 7.254174 18 C 5.140749 7.267128 1.375900 6.858050 6.437799 19 C 8.085522 10.192691 6.473621 1.162818 8.901586 20 C 5.499937 7.730938 2.454549 5.391183 6.706132 21 C 6.380877 8.643401 3.723887 4.831690 7.550396 22 C 7.094435 9.343244 4.867315 3.508665 8.145975 23 C 7.033798 9.216202 5.076318 2.592560 7.976331 24 C 6.240053 8.360832 4.238350 3.511626 7.175073 25 C 5.423027 7.579011 2.857529 4.834713 6.499636 26 C 3.993677 4.247012 4.401534 11.272722 4.574374 27 C 4.330989 4.251175 5.169165 11.432373 4.625694 28 C 5.405795 4.795031 6.524594 12.744365 5.455649 29 C 6.107707 5.300736 7.194160 13.836080 6.161870 30 C 5.873904 5.293123 6.667718 13.713276 6.122773 31 C 4.886861 4.789391 5.334115 12.496520 5.381594 32 H 2.099530 2.149402 6.262754 9.416414 1.081321 33 H 3.232166 2.148167 6.087730 12.132048 3.144527 34 H 3.170844 4.892417 1.907554 8.095984 4.262600 35 H 5.080704 6.104592 3.318465 10.928645 6.122772 36 H 6.794659 8.857562 3.347899 7.720114 8.104392 37 H 6.739621 8.973708 4.064446 5.637740 7.944514 38 H 7.913290 10.150577 5.828675 3.485938 8.936271 39 H 6.520240 8.504353 4.881305 3.491963 7.321222 40 H 5.048262 7.074793 2.508214 5.652096 6.090914 41 H 4.104026 4.282644 4.916499 10.620904 4.393504 42 H 7.047714 6.010602 8.270986 14.835605 6.974879 43 H 6.678199 5.999550 7.427547 14.627644 6.913151 44 H 3.256402 3.979086 4.063083 10.900264 4.124872 45 H 2.506532 4.195759 2.736953 9.142501 3.746152 46 H 5.570232 6.812844 2.964519 9.588524 6.541281 47 H 6.602706 7.828142 3.475388 10.541105 7.667525 48 H 6.034199 6.809735 4.161731 11.278820 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914667 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506309 1.501619 2.481513 17 C 7.150902 4.730101 4.783756 3.914677 4.694586 18 C 6.590868 4.327564 4.230883 3.663405 4.349270 19 C 10.220995 8.882949 8.861721 8.894292 9.233811 20 C 7.277389 5.294022 5.231029 4.918120 5.468142 21 C 8.253112 6.317512 6.466842 6.131351 6.768054 22 C 9.116550 7.394214 7.528691 7.325895 7.875920 23 C 9.111724 7.595084 7.563942 7.518568 7.907954 24 C 8.235267 6.768311 6.540714 6.572197 6.834931 25 C 7.275233 5.577270 5.290902 5.211971 5.527418 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525729 3.553686 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136838 5.146980 30 C 4.240306 4.364080 3.843954 4.426716 4.675320 31 C 3.591783 3.091887 2.557151 3.118661 3.631002 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497052 3.079460 35 H 4.889795 2.751741 2.170915 1.093524 2.159505 36 H 8.072181 5.684354 5.842800 4.953398 5.700136 37 H 8.499242 6.460297 6.755596 6.299391 7.056413 38 H 9.950472 8.249551 8.489065 8.260851 8.862825 39 H 8.485666 7.238718 6.889352 7.048743 7.169152 40 H 6.736957 5.109252 4.582950 4.582317 4.738390 41 H 3.799902 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429666 6.191298 6.119751 43 H 4.920550 5.047144 4.693797 5.099735 5.388939 44 H 2.746480 1.091034 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745146 4.180796 46 H 5.955938 4.204275 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508200 2.174454 1.093202 48 H 5.768585 4.234904 2.813302 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433087 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402520 22 C 5.971982 4.411435 3.772109 2.451729 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481340 3.719539 1.402237 26 C 3.850715 6.218083 5.720989 10.219635 6.713637 27 C 4.871669 7.220425 6.527389 10.446381 7.324447 28 C 6.132549 8.521006 7.886762 11.780871 8.709602 29 C 6.577333 8.975926 8.529583 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511317 6.823775 6.573835 11.418088 7.715333 32 H 6.709689 7.846649 6.941184 8.667659 6.993579 33 H 5.682927 7.575821 7.146218 11.145536 7.982341 34 H 2.442893 4.162620 3.138762 7.033587 3.729524 35 H 2.120641 4.268975 4.331011 9.784605 5.693750 36 H 3.492914 1.080896 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161953 38 H 6.864054 5.080810 4.649780 2.670264 3.409433 39 H 6.173897 5.881866 4.631217 2.672938 3.409227 40 H 3.761996 4.024120 2.678823 4.596521 2.151273 41 H 4.893189 7.120243 6.251183 9.678281 6.859643 42 H 7.645712 10.047738 9.610021 13.848983 10.578392 43 H 6.506573 8.755406 8.635982 13.553260 9.826389 44 H 3.375472 5.095155 4.964196 9.808005 6.071035 45 H 2.547184 3.860297 3.476799 8.050769 4.410010 46 H 2.756531 4.804554 4.176144 8.526391 5.058107 47 H 2.705173 4.535835 4.423703 9.433452 5.598738 48 H 3.435112 5.728534 5.400643 10.196892 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.411587 1.402462 0.000000 24 C 2.790960 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411893 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537850 9.292107 8.082243 7.010789 28 C 10.027328 10.922808 10.652762 9.422823 8.377762 29 C 10.787117 11.783688 11.641018 10.465433 9.337209 30 C 10.268328 11.367644 11.388504 10.305493 9.085036 31 C 8.911246 10.036673 10.119138 9.086594 7.831766 32 H 7.742234 8.164423 7.888662 7.145740 6.668363 33 H 8.991490 9.939578 9.986749 9.087203 8.046022 34 H 5.048918 5.935821 5.782126 4.674046 3.489225 35 H 6.796922 8.063652 8.385671 7.525537 6.151841 36 H 2.940212 4.261086 5.278051 5.286841 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150769 1.085209 2.157371 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085258 2.151102 40 H 3.397929 3.876242 3.397318 2.146393 1.084723 41 H 8.192456 8.973119 8.595520 7.334657 6.366738 42 H 11.866053 12.850360 12.678666 11.483593 10.378626 43 H 10.999373 12.151551 12.255778 11.218363 9.964482 44 H 7.016461 8.170908 8.492079 7.731300 6.503100 45 H 5.328545 6.429543 6.742467 6.043592 4.859881 46 H 6.422613 7.400997 7.263596 6.095654 4.868619 47 H 6.813668 7.961520 8.092946 7.108718 5.797766 48 H 7.822463 8.915001 8.895404 7.770295 6.493774 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430827 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391831 0.000000 31 C 1.396451 2.383039 2.728208 2.397161 1.386296 32 H 5.547444 5.460620 6.260278 7.057576 7.125568 33 H 3.000167 3.427936 3.797850 3.820752 3.430394 34 H 3.193588 3.610131 4.997299 5.877600 5.633292 35 H 2.758779 4.045722 5.007427 5.058570 4.098279 36 H 7.272191 8.295809 9.591885 10.016895 9.192566 37 H 8.274265 9.082177 10.454843 11.099899 10.456302 38 H 9.984004 10.556227 11.941825 12.773665 12.313376 39 H 8.093599 8.125630 9.411448 10.547158 10.529595 40 H 5.852829 6.089155 7.434671 8.441327 8.278025 41 H 2.146102 1.082972 2.150291 3.407607 3.872163 42 H 3.910304 3.406909 2.148612 1.084654 2.166183 43 H 3.412348 3.873742 3.385287 2.166365 1.084997 44 H 2.724070 3.956234 4.883205 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103758 5.406183 46 H 3.330105 3.688417 4.793546 5.499665 5.265415 47 H 4.012442 4.753060 5.687583 6.012124 5.443943 48 H 2.666549 3.209200 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421688 0.000000 33 H 2.990292 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817957 7.099215 4.752646 3.499155 0.000000 36 H 7.822152 8.645572 8.506111 5.201007 5.216192 37 H 9.076261 8.204521 9.175981 5.577203 6.812324 38 H 10.968139 8.909824 10.780416 6.957714 8.937252 39 H 9.388497 7.201470 9.357863 4.970935 8.063245 40 H 7.082241 6.331599 7.461518 2.719885 5.603261 41 H 3.370755 5.081254 3.987908 3.169895 4.529554 42 H 3.392128 7.823582 4.583125 6.932386 6.068623 43 H 2.137027 7.935693 3.984624 6.554315 4.568293 44 H 2.780797 5.160711 2.713971 3.632718 2.584771 45 H 4.089258 4.593531 3.805502 2.543554 3.046174 46 H 4.263642 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753647 3.897126 2.522329 48 H 3.087822 7.768077 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480672 0.000000 41 H 8.195428 8.745230 10.012467 7.276036 5.403240 42 H 11.085207 12.184462 13.844614 11.523562 9.463383 43 H 9.702902 11.103595 13.066253 11.494731 9.198122 44 H 5.982650 7.017730 8.972873 8.257050 6.076007 45 H 4.760346 5.417557 7.242145 6.630643 4.570561 46 H 5.820732 6.868746 8.433164 6.315199 3.972625 47 H 5.435592 7.015762 8.903301 7.514020 5.114673 48 H 6.733540 8.114916 9.912835 8.025315 5.639168 41 42 43 44 45 41 H 0.000000 42 H 4.292690 0.000000 43 H 4.956667 2.526096 0.000000 44 H 4.443192 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774706 0.000000 46 H 3.526569 6.465204 6.100837 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930397 4.837829 48 H 3.563347 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02641 -24.77757 -24.76041 -19.19441 -14.45903 Alpha occ. eigenvalues -- -14.40204 -14.38891 -14.37508 -14.35718 -10.31251 Alpha occ. eigenvalues -- -10.30764 -10.30691 -10.30247 -10.27843 -10.27235 Alpha occ. eigenvalues -- -10.26864 -10.26847 -10.26425 -10.25879 -10.25698 Alpha occ. eigenvalues -- -10.25256 -10.24996 -10.24851 -10.24784 -10.24650 Alpha occ. eigenvalues -- -10.24261 -10.24095 -10.23863 -10.23776 -10.23202 Alpha occ. eigenvalues -- -10.21437 -8.04295 -5.98942 -5.98572 -5.98302 Alpha occ. eigenvalues -- -1.26130 -1.24837 -1.10274 -1.06239 -1.01686 Alpha occ. eigenvalues -- -0.93068 -0.92412 -0.90415 -0.90242 -0.86415 Alpha occ. eigenvalues -- -0.85085 -0.84381 -0.82406 -0.80060 -0.79053 Alpha occ. eigenvalues -- -0.77863 -0.76055 -0.75579 -0.69429 -0.68318 Alpha occ. eigenvalues -- -0.66869 -0.65278 -0.64892 -0.63770 -0.62431 Alpha occ. eigenvalues -- -0.61497 -0.60698 -0.58274 -0.57971 -0.56305 Alpha occ. eigenvalues -- -0.55343 -0.55250 -0.54216 -0.53155 -0.51799 Alpha occ. eigenvalues -- -0.50620 -0.49866 -0.49602 -0.48822 -0.47914 Alpha occ. eigenvalues -- -0.47781 -0.47627 -0.46460 -0.45926 -0.45676 Alpha occ. eigenvalues -- -0.45349 -0.45098 -0.44506 -0.44126 -0.43911 Alpha occ. eigenvalues -- -0.42631 -0.42440 -0.41889 -0.41251 -0.39929 Alpha occ. eigenvalues -- -0.39777 -0.39442 -0.39228 -0.38435 -0.38034 Alpha occ. eigenvalues -- -0.37298 -0.37180 -0.36537 -0.36026 -0.35635 Alpha occ. eigenvalues -- -0.34412 -0.33615 -0.32154 -0.31277 -0.30280 Alpha occ. eigenvalues -- -0.29863 -0.29587 -0.28730 -0.28375 -0.27814 Alpha occ. eigenvalues -- -0.26511 -0.25625 -0.24858 Alpha virt. eigenvalues -- -0.07153 -0.04286 -0.02695 -0.02277 -0.00699 Alpha virt. eigenvalues -- 0.00137 0.01422 0.02750 0.03505 0.06158 Alpha virt. eigenvalues -- 0.07351 0.08225 0.09642 0.09961 0.10438 Alpha virt. eigenvalues -- 0.11369 0.12222 0.12902 0.13403 0.13821 Alpha virt. eigenvalues -- 0.14694 0.14749 0.15461 0.15763 0.16475 Alpha virt. eigenvalues -- 0.16750 0.16984 0.17439 0.17718 0.17847 Alpha virt. eigenvalues -- 0.18252 0.19104 0.19388 0.20149 0.20973 Alpha virt. eigenvalues -- 0.21950 0.22553 0.22908 0.23506 0.24296 Alpha virt. eigenvalues -- 0.25189 0.25691 0.26180 0.26742 0.27952 Alpha virt. eigenvalues -- 0.28246 0.29455 0.29953 0.31044 0.31916 Alpha virt. eigenvalues -- 0.32241 0.33127 0.33649 0.34590 0.36067 Alpha virt. eigenvalues -- 0.36486 0.38132 0.38655 0.39747 0.40475 Alpha virt. eigenvalues -- 0.42847 0.43790 0.43998 0.46678 0.47378 Alpha virt. eigenvalues -- 0.48646 0.49262 0.49915 0.50432 0.51168 Alpha virt. eigenvalues -- 0.51760 0.52681 0.52986 0.53262 0.53658 Alpha virt. eigenvalues -- 0.53848 0.54612 0.55145 0.55530 0.55989 Alpha virt. eigenvalues -- 0.56439 0.56977 0.57483 0.57735 0.58201 Alpha virt. eigenvalues -- 0.58316 0.58953 0.59294 0.59665 0.60007 Alpha virt. eigenvalues -- 0.60267 0.60734 0.61166 0.61821 0.62378 Alpha virt. eigenvalues -- 0.63515 0.63673 0.65104 0.65344 0.65721 Alpha virt. eigenvalues -- 0.66112 0.66812 0.67044 0.68187 0.68642 Alpha virt. eigenvalues -- 0.69862 0.70642 0.71028 0.71864 0.72940 Alpha virt. eigenvalues -- 0.73254 0.73669 0.74314 0.74925 0.76440 Alpha virt. eigenvalues -- 0.76788 0.77455 0.78174 0.78433 0.78775 Alpha virt. eigenvalues -- 0.79338 0.79514 0.80171 0.80832 0.81681 Alpha virt. eigenvalues -- 0.81782 0.82002 0.82391 0.83119 0.83615 Alpha virt. eigenvalues -- 0.83983 0.84754 0.84846 0.85135 0.85989 Alpha virt. eigenvalues -- 0.86746 0.87266 0.87876 0.88242 0.88380 Alpha virt. eigenvalues -- 0.88922 0.89343 0.90015 0.90911 0.91757 Alpha virt. eigenvalues -- 0.92317 0.92410 0.93473 0.94077 0.94468 Alpha virt. eigenvalues -- 0.95776 0.96095 0.96437 0.97805 0.98522 Alpha virt. eigenvalues -- 1.00163 1.00559 1.01396 1.01733 1.02096 Alpha virt. eigenvalues -- 1.04122 1.05716 1.06779 1.08704 1.09946 Alpha virt. eigenvalues -- 1.10633 1.11075 1.11391 1.12086 1.13288 Alpha virt. eigenvalues -- 1.13555 1.15334 1.16257 1.17544 1.17877 Alpha virt. eigenvalues -- 1.18733 1.19882 1.20586 1.20796 1.21938 Alpha virt. eigenvalues -- 1.22644 1.23641 1.24829 1.26464 1.26605 Alpha virt. eigenvalues -- 1.28071 1.28978 1.29761 1.30590 1.30883 Alpha virt. eigenvalues -- 1.32815 1.33118 1.34441 1.35178 1.35946 Alpha virt. eigenvalues -- 1.36305 1.36526 1.37331 1.37467 1.37485 Alpha virt. eigenvalues -- 1.38077 1.39021 1.40324 1.40892 1.42582 Alpha virt. eigenvalues -- 1.43249 1.43370 1.44310 1.45608 1.46786 Alpha virt. eigenvalues -- 1.47059 1.48420 1.49286 1.50626 1.50662 Alpha virt. eigenvalues -- 1.51152 1.52274 1.52440 1.54073 1.54726 Alpha virt. eigenvalues -- 1.56007 1.56448 1.59767 1.60329 1.62770 Alpha virt. eigenvalues -- 1.63394 1.65902 1.66868 1.68201 1.69315 Alpha virt. eigenvalues -- 1.70204 1.73354 1.74883 1.75200 1.75632 Alpha virt. eigenvalues -- 1.76434 1.77056 1.77664 1.78931 1.79763 Alpha virt. eigenvalues -- 1.79927 1.80393 1.81593 1.82080 1.82877 Alpha virt. eigenvalues -- 1.83214 1.84342 1.85042 1.85825 1.86720 Alpha virt. eigenvalues -- 1.86933 1.88229 1.88750 1.89797 1.90469 Alpha virt. eigenvalues -- 1.91255 1.91948 1.92690 1.93341 1.93474 Alpha virt. eigenvalues -- 1.94014 1.94064 1.95084 1.95815 1.96159 Alpha virt. eigenvalues -- 1.96426 1.96955 1.97517 1.97967 1.98783 Alpha virt. eigenvalues -- 2.00264 2.00910 2.02292 2.03184 2.04773 Alpha virt. eigenvalues -- 2.05005 2.06051 2.06340 2.07277 2.07869 Alpha virt. eigenvalues -- 2.09203 2.09778 2.10094 2.10833 2.11084 Alpha virt. eigenvalues -- 2.11791 2.13196 2.14538 2.15228 2.16577 Alpha virt. eigenvalues -- 2.16883 2.18293 2.20561 2.22406 2.22588 Alpha virt. eigenvalues -- 2.22910 2.23932 2.25134 2.26150 2.26575 Alpha virt. eigenvalues -- 2.27320 2.28140 2.28527 2.29304 2.30426 Alpha virt. eigenvalues -- 2.30661 2.31915 2.32381 2.32736 2.33178 Alpha virt. eigenvalues -- 2.35204 2.35372 2.36004 2.36728 2.37006 Alpha virt. eigenvalues -- 2.38831 2.39277 2.39935 2.40654 2.41122 Alpha virt. eigenvalues -- 2.41268 2.43267 2.44327 2.44792 2.45239 Alpha virt. eigenvalues -- 2.47386 2.48362 2.48945 2.49645 2.50020 Alpha virt. eigenvalues -- 2.51000 2.51612 2.52367 2.53150 2.53845 Alpha virt. eigenvalues -- 2.55960 2.56491 2.57269 2.57688 2.58305 Alpha virt. eigenvalues -- 2.59072 2.59752 2.62101 2.62794 2.63534 Alpha virt. eigenvalues -- 2.63883 2.64157 2.65260 2.65483 2.65606 Alpha virt. eigenvalues -- 2.66856 2.68680 2.68851 2.69852 2.70868 Alpha virt. eigenvalues -- 2.72053 2.73060 2.74643 2.75495 2.75694 Alpha virt. eigenvalues -- 2.77720 2.78037 2.80045 2.81519 2.82598 Alpha virt. eigenvalues -- 2.83632 2.83701 2.84755 2.86646 2.87964 Alpha virt. eigenvalues -- 2.89802 2.91139 2.91720 2.93447 2.95030 Alpha virt. eigenvalues -- 2.96443 2.97082 3.02497 3.03986 3.04899 Alpha virt. eigenvalues -- 3.05895 3.07141 3.08572 3.09280 3.13266 Alpha virt. eigenvalues -- 3.14686 3.17557 3.18648 3.19273 3.21959 Alpha virt. eigenvalues -- 3.23225 3.25084 3.26943 3.29400 3.33618 Alpha virt. eigenvalues -- 3.35978 3.36705 3.38545 3.39757 3.45616 Alpha virt. eigenvalues -- 3.47155 3.48325 3.49389 3.50201 3.51564 Alpha virt. eigenvalues -- 3.52701 3.58455 3.59553 3.78724 3.79592 Alpha virt. eigenvalues -- 3.83787 3.95788 4.04759 4.06644 4.07594 Alpha virt. eigenvalues -- 4.10606 4.12117 4.13441 4.15811 4.16524 Alpha virt. eigenvalues -- 4.19271 4.23508 4.26731 4.28139 4.31510 Alpha virt. eigenvalues -- 4.35217 4.39483 4.41062 4.42898 4.44594 Alpha virt. eigenvalues -- 4.46831 4.48621 4.53771 4.64354 4.65543 Alpha virt. eigenvalues -- 4.69400 4.75963 4.87685 4.91383 5.32049 Alpha virt. eigenvalues -- 5.76712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.297014 -0.000066 0.000000 -0.000475 -0.000013 -0.000003 2 F -0.000066 9.102779 0.000000 0.000018 -0.000051 -0.000001 3 F 0.000000 0.000000 9.084583 0.000000 -0.000000 -0.000000 4 O -0.000475 0.000018 0.000000 8.229568 -0.003754 0.003151 5 N -0.000013 -0.000051 -0.000000 -0.003754 6.743704 0.285161 6 N -0.000003 -0.000001 -0.000000 0.003151 0.285161 6.790545 7 N -0.000000 -0.000000 0.000000 -0.000077 -0.076917 -0.065680 8 N -0.081606 -0.000000 0.000000 -0.019520 -0.000019 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000434 -0.116261 0.464520 11 C 0.000000 0.000026 -0.000002 0.000918 0.366757 -0.107271 12 C 0.001584 -0.006562 0.000000 -0.059650 0.249938 -0.055062 13 C 0.001130 0.001645 -0.000033 0.234601 -0.056518 -0.002773 14 C -0.058069 -0.007708 0.000000 -0.045797 0.004135 -0.000007 15 C 0.001073 -0.000111 -0.000000 -0.006118 -0.000101 0.000000 16 C 0.309509 0.000281 -0.000000 -0.011082 0.000059 -0.000048 17 C 0.311127 -0.000000 0.000000 -0.000049 0.000000 0.000001 18 C -0.084063 0.000000 0.000000 0.000542 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003293 0.000000 -0.000000 0.000111 -0.000000 -0.000005 21 C 0.000254 -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 0.000041 -0.000000 -0.000000 -0.000148 0.000000 0.000004 26 C -0.000241 -0.060875 0.003593 -0.051459 -0.004470 0.000036 27 C 0.000004 0.002899 -0.037838 -0.008604 0.000743 0.000055 28 C 0.000000 -0.000064 0.287941 0.000758 -0.000020 0.000002 29 C 0.000000 0.002928 -0.043059 -0.000008 0.000021 0.000000 30 C -0.000001 -0.042827 0.003317 -0.000060 -0.000001 0.000001 31 C -0.000025 0.278610 0.000114 0.003090 -0.001318 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005545 -0.049705 33 H -0.000000 -0.000107 -0.000001 0.000031 -0.045513 0.003082 34 H 0.001049 0.000002 0.000000 0.284441 -0.000631 0.002727 35 H -0.001810 0.016492 -0.000000 0.003426 0.000006 -0.000002 36 H -0.029294 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000059 -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 0.000032 -0.000000 0.000000 0.000183 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.000799 0.015347 -0.000080 0.000023 42 H -0.000000 -0.000019 -0.000924 0.000000 0.000000 0.000000 43 H 0.000000 0.000063 -0.000018 0.000000 0.000000 0.000000 44 H 0.000156 0.014345 -0.000000 0.003324 -0.033421 0.002999 45 H -0.001039 0.000129 -0.000000 -0.002182 -0.032347 0.005596 46 H 0.000113 -0.000005 0.000000 0.012220 -0.000002 -0.000000 47 H 0.002424 -0.000003 0.000000 0.000180 0.000001 -0.000000 48 H -0.000243 0.000061 -0.000000 0.000037 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081606 -0.000000 -0.000000 0.000000 0.001584 2 F -0.000000 -0.000000 0.000000 0.000000 0.000026 -0.006562 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000077 -0.019520 -0.000000 0.000434 0.000918 -0.059650 5 N -0.076917 -0.000019 -0.000000 -0.116261 0.366757 0.249938 6 N -0.065680 -0.000035 -0.000000 0.464520 -0.107271 -0.055062 7 N 6.746260 0.000000 0.000000 0.451766 0.509216 0.006090 8 N 0.000000 6.969636 -0.000000 0.000001 -0.000004 -0.005876 9 N 0.000000 -0.000000 6.724223 -0.000000 -0.000000 0.000000 10 C 0.451766 0.000001 -0.000000 4.717147 -0.125929 0.009185 11 C 0.509216 -0.000004 -0.000000 -0.125929 4.722901 -0.039043 12 C 0.006090 -0.005876 0.000000 0.009185 -0.039043 5.086151 13 C 0.000023 -0.002600 0.000000 0.000345 -0.004937 0.332212 14 C -0.000001 -0.061766 0.000000 0.000006 0.000155 -0.072145 15 C 0.000000 -0.005227 -0.000000 -0.000000 -0.000001 0.005365 16 C -0.000000 0.401352 0.000000 0.000001 -0.000012 -0.007537 17 C 0.000000 -0.102971 -0.000000 0.000000 0.000000 -0.000102 18 C 0.000000 0.425072 -0.000000 -0.000000 -0.000000 0.000003 19 C -0.000000 -0.000000 0.878433 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.063852 0.000012 -0.000000 -0.000000 0.000029 21 C -0.000000 0.004666 -0.000085 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000126 -0.000113 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000010 -0.097194 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000608 -0.000076 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.007154 -0.000085 0.000000 0.000000 -0.000005 26 C -0.000319 0.000025 -0.000000 -0.000066 0.003628 -0.072196 27 C -0.000370 -0.000001 -0.000000 0.000131 0.002631 -0.000217 28 C -0.000054 0.000000 0.000000 0.000005 0.000086 0.000010 29 C -0.000004 -0.000000 0.000000 -0.000000 -0.000130 -0.000002 30 C 0.000008 0.000000 0.000000 -0.000001 -0.000623 -0.000071 31 C 0.000066 0.000005 0.000000 0.000002 -0.000669 -0.000468 32 H -0.042506 0.000000 0.000000 0.404336 0.006378 -0.000141 33 H -0.029195 -0.000000 -0.000000 0.005960 0.389048 0.002697 34 H 0.000005 0.052594 0.000000 0.000022 0.000055 -0.002708 35 H 0.000000 0.004116 -0.000000 -0.000000 -0.000003 -0.001231 36 H 0.000000 0.004122 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000023 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000554 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000526 0.000000 0.000000 -0.000000 40 H -0.000000 0.009462 -0.000000 -0.000000 -0.000000 0.000008 41 H 0.000016 0.000004 -0.000000 0.000068 -0.000082 0.000443 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000006 44 H 0.000087 0.000200 0.000000 -0.000219 -0.000643 0.366636 45 H -0.000195 0.001868 -0.000000 -0.000095 0.004204 0.377094 46 H 0.000000 0.004620 -0.000000 -0.000000 -0.000000 0.000461 47 H 0.000000 -0.000265 0.000000 -0.000000 0.000000 -0.000071 48 H -0.000000 0.000113 -0.000000 -0.000000 0.000001 0.000069 13 14 15 16 17 18 1 S 0.001130 -0.058069 0.001073 0.309509 0.311127 -0.084063 2 F 0.001645 -0.007708 -0.000111 0.000281 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.234601 -0.045797 -0.006118 -0.011082 -0.000049 0.000542 5 N -0.056518 0.004135 -0.000101 0.000059 0.000000 -0.000001 6 N -0.002773 -0.000007 0.000000 -0.000048 0.000001 -0.000001 7 N 0.000023 -0.000001 0.000000 -0.000000 0.000000 0.000000 8 N -0.002600 -0.061766 -0.005227 0.401352 -0.102971 0.425072 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000345 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.004937 0.000155 -0.000001 -0.000012 0.000000 -0.000000 12 C 0.332212 -0.072145 0.005365 -0.007537 -0.000102 0.000003 13 C 4.942084 0.325543 -0.045219 -0.031983 -0.000046 0.000371 14 C 0.325543 5.211885 0.347949 0.316728 0.002784 0.004951 15 C -0.045219 0.347949 5.027157 -0.059300 -0.000028 0.000041 16 C -0.031983 0.316728 -0.059300 5.171336 -0.064040 -0.063606 17 C -0.000046 0.002784 -0.000028 -0.064040 5.449811 0.512603 18 C 0.000371 0.004951 0.000041 -0.063606 0.512603 4.677206 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000002 20 C -0.000030 -0.000093 0.000008 0.013361 -0.074019 0.354453 21 C -0.000000 0.000003 -0.000000 -0.000084 -0.017498 -0.046243 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000190 0.006420 23 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000568 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000193 0.006752 25 C 0.000010 -0.000028 -0.000004 -0.000040 0.010041 -0.043467 26 C 0.292849 -0.050179 -0.010689 0.006408 0.000000 0.000008 27 C -0.037448 0.001227 0.000943 -0.000107 -0.000000 -0.000000 28 C 0.004938 -0.000031 -0.000001 0.000001 0.000000 -0.000000 29 C -0.000148 0.000020 0.000013 0.000000 -0.000000 -0.000000 30 C 0.006503 -0.000190 -0.000113 -0.000001 0.000000 0.000000 31 C -0.056581 -0.004726 -0.002087 0.000153 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000359 0.000008 0.000000 0.000001 -0.000000 -0.000000 34 H -0.028526 -0.007092 0.000410 -0.007002 0.000498 0.000475 35 H -0.027948 0.370102 -0.033024 -0.036985 0.000023 0.000031 36 H 0.000001 -0.000043 0.000001 0.002302 0.365015 -0.006554 37 H 0.000000 0.000000 -0.000000 -0.000006 0.004743 -0.009900 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000165 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000155 40 H -0.000036 0.000001 0.000001 -0.000164 0.000335 -0.011326 41 H -0.013825 0.000422 0.000047 -0.000008 0.000000 -0.000000 42 H 0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000132 -0.000001 0.000001 -0.000000 0.000000 -0.000000 44 H -0.032856 0.001539 -0.000131 0.000305 0.000001 -0.000015 45 H -0.033904 -0.009528 0.000022 0.005165 -0.000110 0.000829 46 H -0.006944 -0.033971 0.386870 -0.009439 -0.000005 0.000046 47 H 0.004763 -0.031171 0.383591 -0.003653 -0.000089 -0.000027 48 H -0.008748 -0.030533 0.383289 0.005780 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.003293 0.000254 0.000002 -0.000001 0.000017 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000111 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000005 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.063852 0.004666 -0.000126 -0.000010 0.000608 9 N 0.878433 0.000012 -0.000085 -0.000113 -0.097194 -0.000076 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000029 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000030 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000093 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013361 -0.000084 0.000002 0.000001 -0.000017 17 C -0.000000 -0.074019 -0.017498 0.000190 0.000001 -0.000193 18 C -0.000002 0.354453 -0.046243 0.006420 0.000568 0.006752 19 C 4.689564 0.001086 0.005204 -0.041288 0.242091 -0.041253 20 C 0.001086 4.812520 0.541262 -0.029886 -0.021618 -0.031102 21 C 0.005204 0.541262 4.952363 0.507027 -0.040297 -0.047660 22 C -0.041288 -0.029886 0.507027 4.859419 0.538231 -0.031903 23 C 0.242091 -0.021618 -0.040297 0.538231 4.901632 0.535378 24 C -0.041253 -0.031102 -0.047660 -0.031903 0.535378 4.875410 25 C 0.004932 0.505005 -0.058939 -0.045929 -0.038642 0.492548 26 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000946 -0.000008 -0.000000 -0.000000 0.000028 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.005051 0.002493 0.000036 0.000001 0.000000 37 H -0.000202 -0.036412 0.372611 -0.032070 0.003402 0.000509 38 H -0.005383 0.002711 -0.029315 0.378621 -0.037983 0.003940 39 H -0.005511 0.002714 0.000487 0.003962 -0.038690 0.379640 40 H -0.000184 -0.036603 0.004518 0.000485 0.003415 -0.033678 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000035 -0.000002 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000041 -0.000241 0.000004 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060875 0.002899 -0.000064 0.002928 -0.042827 3 F -0.000000 0.003593 -0.037838 0.287941 -0.043059 0.003317 4 O -0.000148 -0.051459 -0.008604 0.000758 -0.000008 -0.000060 5 N 0.000000 -0.004470 0.000743 -0.000020 0.000021 -0.000001 6 N 0.000004 0.000036 0.000055 0.000002 0.000000 0.000001 7 N 0.000000 -0.000319 -0.000370 -0.000054 -0.000004 0.000008 8 N -0.007154 0.000025 -0.000001 0.000000 -0.000000 0.000000 9 N -0.000085 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000066 0.000131 0.000005 -0.000000 -0.000001 11 C 0.000000 0.003628 0.002631 0.000086 -0.000130 -0.000623 12 C -0.000005 -0.072196 -0.000217 0.000010 -0.000002 -0.000071 13 C 0.000010 0.292849 -0.037448 0.004938 -0.000148 0.006503 14 C -0.000028 -0.050179 0.001227 -0.000031 0.000020 -0.000190 15 C -0.000004 -0.010689 0.000943 -0.000001 0.000013 -0.000113 16 C -0.000040 0.006408 -0.000107 0.000001 0.000000 -0.000001 17 C 0.010041 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.043467 0.000008 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.004932 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.505005 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.058939 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.045929 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.038642 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.492548 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.966176 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.257241 0.435438 -0.009750 -0.022467 -0.069364 27 C -0.000000 0.435438 5.129177 0.461395 -0.081596 -0.034330 28 C -0.000000 -0.009750 0.461395 4.508934 0.502564 -0.015535 29 C 0.000000 -0.022467 -0.081596 0.502564 5.069268 0.437978 30 C -0.000000 -0.069364 -0.034330 -0.015535 0.437978 5.037976 31 C -0.000000 0.426323 -0.032656 -0.039361 -0.031715 0.520379 32 H 0.000000 -0.000000 0.000002 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000067 -0.000919 -0.000036 0.000279 0.001670 34 H 0.000559 0.006339 0.000255 -0.000004 0.000000 0.000003 35 H 0.000000 -0.009057 -0.000233 0.000009 -0.000018 0.000276 36 H -0.000147 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004564 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000514 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.029124 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.376778 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.028916 0.369729 -0.034084 0.005279 -0.000192 42 H -0.000000 -0.000056 0.005445 -0.031426 0.372273 -0.031237 43 H 0.000000 0.005399 0.000207 0.002824 -0.028352 0.367212 44 H 0.000000 -0.008834 -0.000072 0.000007 -0.000011 0.000161 45 H -0.000003 0.005559 -0.000090 0.000001 -0.000000 -0.000000 46 H -0.000013 -0.001898 0.000446 0.000001 -0.000001 0.000004 47 H 0.000000 0.000037 0.000013 0.000001 -0.000000 0.000000 48 H 0.000000 0.008314 0.000186 -0.000097 -0.000021 -0.000077 31 32 33 34 35 36 1 S -0.000025 0.000000 -0.000000 0.001049 -0.001810 -0.029294 2 F 0.278610 -0.000000 -0.000107 0.000002 0.016492 0.000000 3 F 0.000114 -0.000000 -0.000001 0.000000 -0.000000 0.000000 4 O 0.003090 0.000004 0.000031 0.284441 0.003426 0.000000 5 N -0.001318 0.005545 -0.045513 -0.000631 0.000006 0.000000 6 N -0.000013 -0.049705 0.003082 0.002727 -0.000002 0.000000 7 N 0.000066 -0.042506 -0.029195 0.000005 0.000000 0.000000 8 N 0.000005 0.000000 -0.000000 0.052594 0.004116 0.004122 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000002 0.404336 0.005960 0.000022 -0.000000 0.000000 11 C -0.000669 0.006378 0.389048 0.000055 -0.000003 0.000000 12 C -0.000468 -0.000141 0.002697 -0.002708 -0.001231 -0.000000 13 C -0.056581 0.000003 -0.000359 -0.028526 -0.027948 0.000001 14 C -0.004726 -0.000000 0.000008 -0.007092 0.370102 -0.000043 15 C -0.002087 0.000000 0.000000 0.000410 -0.033024 0.000001 16 C 0.000153 -0.000000 0.000001 -0.007002 -0.036985 0.002302 17 C 0.000000 -0.000000 -0.000000 0.000498 0.000023 0.365015 18 C 0.000000 0.000000 -0.000000 0.000475 0.000031 -0.006554 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.000946 0.000003 -0.005051 21 C -0.000000 -0.000000 0.000000 -0.000008 -0.000000 0.002493 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000036 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000028 0.000000 0.000000 25 C -0.000000 0.000000 -0.000000 0.000559 0.000000 -0.000147 26 C 0.426323 -0.000000 0.000067 0.006339 -0.009057 -0.000000 27 C -0.032656 0.000002 -0.000919 0.000255 -0.000233 0.000000 28 C -0.039361 0.000000 -0.000036 -0.000004 0.000009 -0.000000 29 C -0.031715 -0.000000 0.000279 0.000000 -0.000018 0.000000 30 C 0.520379 -0.000000 0.001670 0.000003 0.000276 -0.000000 31 C 4.633998 -0.000000 0.002243 -0.000134 0.001215 -0.000000 32 H -0.000000 0.523302 -0.000114 -0.000001 0.000000 -0.000000 33 H 0.002243 -0.000114 0.500332 -0.000003 -0.000001 -0.000000 34 H -0.000134 -0.000001 -0.000003 0.338631 -0.000015 -0.000003 35 H 0.001215 0.000000 -0.000001 -0.000015 0.553056 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.471214 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002112 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001306 0.000000 -0.000006 41 H 0.004572 0.000000 0.000005 -0.000220 -0.000023 0.000000 42 H 0.003472 -0.000000 0.000001 -0.000000 0.000000 -0.000000 43 H -0.030403 0.000000 0.000024 -0.000000 0.000003 0.000000 44 H -0.000561 0.000005 0.000787 0.000082 0.000760 0.000000 45 H 0.000125 -0.000019 -0.000120 0.002341 0.000177 -0.000002 46 H 0.000048 -0.000000 -0.000000 -0.000056 0.004771 -0.000000 47 H 0.000072 -0.000000 0.000000 -0.000047 -0.003203 0.000000 48 H 0.001294 -0.000000 0.000000 -0.000031 -0.003266 -0.000000 37 38 39 40 41 42 1 S -0.000059 -0.000000 -0.000000 0.000032 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000014 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000799 -0.000924 4 O 0.000000 -0.000000 -0.000000 0.000183 0.015347 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000080 0.000000 6 N -0.000000 0.000000 0.000000 -0.000005 0.000023 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000016 0.000000 8 N 0.000023 0.000001 -0.000001 0.009462 0.000004 0.000000 9 N -0.000000 0.000554 0.000526 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000068 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000082 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000008 0.000443 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000036 -0.013825 0.000006 14 C 0.000000 0.000000 -0.000000 0.000001 0.000422 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000047 0.000000 16 C -0.000006 -0.000000 -0.000000 -0.000164 -0.000008 0.000000 17 C 0.004743 0.000002 0.000002 0.000335 0.000000 0.000000 18 C -0.009900 -0.000165 -0.000155 -0.011326 -0.000000 -0.000000 19 C -0.000202 -0.005383 -0.005511 -0.000184 -0.000000 0.000000 20 C -0.036412 0.002711 0.002714 -0.036603 -0.000000 -0.000000 21 C 0.372611 -0.029315 0.000487 0.004518 -0.000000 -0.000000 22 C -0.032070 0.378621 0.003962 0.000485 -0.000000 -0.000000 23 C 0.003402 -0.037983 -0.038690 0.003415 -0.000000 -0.000000 24 C 0.000509 0.003940 0.379640 -0.033678 0.000000 0.000000 25 C 0.004564 0.000514 -0.029124 0.376778 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.028916 -0.000056 27 C 0.000000 -0.000000 -0.000000 0.000000 0.369729 0.005445 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034084 -0.031426 29 C -0.000000 0.000000 0.000000 -0.000000 0.005279 0.372273 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000192 -0.031237 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004572 0.003472 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000005 0.000001 34 H -0.000000 0.000000 -0.000001 0.001306 -0.000220 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.002112 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.547991 -0.004299 0.000015 -0.000137 0.000000 -0.000000 38 H -0.004299 0.524474 -0.000133 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000133 0.522052 -0.004093 0.000000 -0.000000 40 H -0.000137 0.000014 -0.004093 0.525263 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.498642 -0.000121 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000121 0.524006 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005042 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 -0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000088 0.000045 -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 -0.000011 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000156 -0.001039 0.000113 0.002424 -0.000243 2 F 0.000063 0.014345 0.000129 -0.000005 -0.000003 0.000061 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003324 -0.002182 0.012220 0.000180 0.000037 5 N 0.000000 -0.033421 -0.032347 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002999 0.005596 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000087 -0.000195 0.000000 0.000000 -0.000000 8 N 0.000000 0.000200 0.001868 0.004620 -0.000265 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000219 -0.000095 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000643 0.004204 -0.000000 0.000000 0.000001 12 C 0.000006 0.366636 0.377094 0.000461 -0.000071 0.000069 13 C -0.000132 -0.032856 -0.033904 -0.006944 0.004763 -0.008748 14 C -0.000001 0.001539 -0.009528 -0.033971 -0.031171 -0.030533 15 C 0.000001 -0.000131 0.000022 0.386870 0.383591 0.383289 16 C -0.000000 0.000305 0.005165 -0.009439 -0.003653 0.005780 17 C 0.000000 0.000001 -0.000110 -0.000005 -0.000089 0.000001 18 C -0.000000 -0.000015 0.000829 0.000046 -0.000027 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000035 -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 0.005399 -0.008834 0.005559 -0.001898 0.000037 0.008314 27 C 0.000207 -0.000072 -0.000090 0.000446 0.000013 0.000186 28 C 0.002824 0.000007 0.000001 0.000001 0.000001 -0.000097 29 C -0.028352 -0.000011 -0.000000 -0.000001 -0.000000 -0.000021 30 C 0.367212 0.000161 -0.000000 0.000004 0.000000 -0.000077 31 C -0.030403 -0.000561 0.000125 0.000048 0.000072 0.001294 32 H 0.000000 0.000005 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000024 0.000787 -0.000120 -0.000000 0.000000 0.000000 34 H -0.000000 0.000082 0.002341 -0.000056 -0.000047 -0.000031 35 H 0.000003 0.000760 0.000177 0.004771 -0.003203 -0.003266 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 -0.000001 0.000088 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000045 0.000002 -0.000011 42 H -0.005042 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.524230 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.536829 -0.021196 -0.000014 -0.000001 -0.000005 45 H -0.000000 -0.021196 0.518810 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.535251 -0.026510 -0.024643 47 H -0.000000 -0.000001 -0.000003 -0.026510 0.556334 -0.026246 48 H -0.000001 -0.000005 -0.000002 -0.024643 -0.026246 0.542908 Mulliken charges: 1 1 S 0.328185 2 F -0.301864 3 F -0.296876 4 O -0.583400 5 N -0.284632 6 N -0.277289 7 N -0.498222 8 N -0.527455 9 N -0.506194 10 C 0.188645 11 C 0.273350 12 C -0.114896 13 C 0.244566 14 C -0.174379 15 C -0.374629 16 C 0.062366 17 C -0.398031 18 C 0.275151 19 C 0.272513 20 C 0.063089 21 C -0.150755 22 C -0.113079 23 C 0.049715 24 C -0.108948 25 C -0.137445 26 C -0.050425 27 C -0.176445 28 C 0.360986 29 C -0.183090 30 C -0.180866 31 C 0.324936 32 H 0.152912 33 H 0.170134 34 H 0.355603 35 H 0.162355 36 H 0.193808 37 H 0.147115 38 H 0.166446 39 H 0.168307 40 H 0.164346 41 H 0.183768 42 H 0.163623 43 H 0.163971 44 H 0.169777 45 H 0.178981 46 H 0.158531 47 H 0.143869 48 H 0.151871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328185 2 F -0.301864 3 F -0.296876 4 O -0.227797 5 N -0.284632 6 N -0.277289 7 N -0.498222 8 N -0.527455 9 N -0.506194 10 C 0.341557 11 C 0.443485 12 C 0.233862 13 C 0.244566 14 C -0.012023 15 C 0.079643 16 C 0.062366 17 C -0.204223 18 C 0.275151 19 C 0.272513 20 C 0.063089 21 C -0.003641 22 C 0.053368 23 C 0.049715 24 C 0.059360 25 C 0.026901 26 C -0.050425 27 C 0.007323 28 C 0.360986 29 C -0.019467 30 C -0.016895 31 C 0.324936 Electronic spatial extent (au): = 99715.4983 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4778 Y= 0.4146 Z= -2.6430 Tot= 9.8481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.3832 YY= -194.3425 ZZ= -220.9279 XY= -78.0315 XZ= -72.8943 YZ= -6.8697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8347 YY= 9.8754 ZZ= -16.7101 XY= -78.0315 XZ= -72.8943 YZ= -6.8697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -276.6102 YYY= -5010.1934 ZZZ= -3706.6201 XYY= -823.3412 XXY= -1650.4867 XXZ= -1180.9347 XZZ= -830.7606 YZZ= -1527.9544 YYZ= -1188.5969 XYZ= -455.6228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4099.6190 YYYY= -91351.4891 ZZZZ= -55742.9553 XXXY= -2031.9441 XXXZ= -2608.2312 YYYX= -9776.9978 YYYZ= -26678.6541 ZZZX= -10550.1877 ZZZY= -23347.1077 XXYY= -15825.6625 XXZZ= -10480.7709 YYZZ= -21375.9334 XXYZ= -8300.6004 YYXZ= -4117.6947 ZZXY= -4507.3533 N-N= 3.135437741332D+03 E-N=-1.047102168326D+04 KE= 1.781306007492D+03 NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 12:00:08 2024. Job cpu time: 1 days 18 hours 15 minutes 57.9 seconds. Elapsed time: 0 days 10 hours 35 minutes 1.4 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 27 Scr= 1